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 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 O H H H H H O H O H H H O H O H O H O H H O H H O H H 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 O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 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 1 2 2 1 2 2 335.9874 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25;28;31;34;37;40;43;46;49;52;55;58;61/rA:63nOHHHHHOHOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;;s28;s28;;s31;s31;;s34;s34;;s37;s37;;s40;s40;;s43;s43;;s46;s46;;s49;s49;;s52;s52;;s55;s55;;s58;s58;;s61;s61;/rC:-1.2251,-2.8368,1.1171;-1.9437,-2.1832,.9777;-.7809,-2.5667,1.9438;-.1319,-3.1493,-.1085;2.709,.0083,-3.9097;2.9568,-2.8848,2.8655;2.9323,-2.0085,-1.2313;2.0906,-2.4922,-1.1398;.5244,3.248,-2.1216;.2287,2.3506,-2.3664;2.7724,-1.3312,-1.9154;1.4902,3.1372,-1.9734;2.4837,.1242,-2.981;1.5173,.2433,-2.9597;.4828,-3.3679,-.8551;.5477,-4.3282,-.868;2.7171,-2.0044,3.1716;2.7266,-1.4443,2.3598;.0671,-1.9943,3.448;-.1854,-2.4097,4.2789;1.0554,-2.0504,3.3992;-2.9561,1.6706,-.0819;-2.1357,2.1792,.0441;-3.0043,1.4905,-1.036;3.3411,2.045,.9076;2.5573,2.3971,1.4079;4.1191,2.3046,1.4116;-.6717,3.3368,.2326;-1.0481,4.2183,.3241;-.2054,3.3393,-.6476;-2.9493,.7612,-2.728;-3.2052,-.1836,-2.5831;-3.377,1.0383,-3.5443;-3.3716,.0723,3.4223;-3.8481,.8637,3.1467;-2.4263,.317,3.3261;-.6933,.5892,2.9954;-.3694,-.2973,3.2645;-.6336,.5589,2.0261;-3.3903,-1.8354,-2.2064;-2.4754,-2.1037,-2.459;-3.3905,-1.8158,-1.2419;-.0033,.0429,.2115;-.4322,-.8167,.2919;.9325,-.1285,.4833;-.8422,-2.3317,-3.0057;-.5437,-1.4114,-2.9578;-.3731,-2.7684,-2.2632;-.2438,.5671,-2.4701;-1.2042,.6679,-2.6599;-.1885,.3894,-1.5043;3.1775,2.6618,-1.79;3.0606,1.7881,-2.2015;3.2648,2.4745,-.8349;1.1826,2.9045,2.1896;.5312,3.1027,1.4812;.8016,2.1418,2.6449;2.5159,-.5156,.9537;2.7862,-1.0298,.1529;2.9568,.3623,.917;-3.2267,-.982,.8422;-3.3938,-.7751,1.7805;-3.0014,-.1087,.4678; 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 1491 RIJ-ON(X) (HFX calculated with O(N)) on functions 1491 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 210 Dim 399 ENuc 2618.8612753848 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 3.042e-02 Time for diagonalization 0.040 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.134 sec Total time needed 0.175 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" 335.9874 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25;28;31;34;37;40;43;46;49;52;55;58;61/rA:63nOHHHHHOHOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;;s28;s28;;s31;s31;;s34;s34;;s37;s37;;s40;s40;;s43;s43;;s46;s46;;s49;s49;;s52;s52;;s55;s55;;s58;s58;;s61;s61;/rC:-1.2251,-2.8368,1.1171;-1.9437,-2.1832,.9777;-.7809,-2.5667,1.9438;-.1319,-3.1493,-.1085;2.709,.0083,-3.9097;2.9568,-2.8848,2.8655;2.9323,-2.0085,-1.2313;2.0906,-2.4922,-1.1398;.5244,3.248,-2.1216;.2287,2.3506,-2.3664;2.7724,-1.3312,-1.9154;1.4902,3.1372,-1.9734;2.4837,.1242,-2.981;1.5173,.2433,-2.9597;.4828,-3.3679,-.8551;.5477,-4.3282,-.868;2.7171,-2.0044,3.1716;2.7266,-1.4443,2.3598;.0671,-1.9943,3.448;-.1854,-2.4097,4.2789;1.0554,-2.0504,3.3992;-2.9561,1.6706,-.0819;-2.1357,2.1792,.0441;-3.0043,1.4905,-1.036;3.3411,2.045,.9076;2.5573,2.3971,1.4079;4.1191,2.3046,1.4116;-.6717,3.3368,.2326;-1.0481,4.2183,.3241;-.2054,3.3393,-.6476;-2.9493,.7612,-2.728;-3.2052,-.1836,-2.5831;-3.377,1.0383,-3.5443;-3.3716,.0723,3.4223;-3.8481,.8637,3.1467;-2.4263,.317,3.3261;-.6933,.5892,2.9954;-.3694,-.2973,3.2645;-.6336,.5589,2.0261;-3.3903,-1.8354,-2.2064;-2.4754,-2.1037,-2.459;-3.3905,-1.8158,-1.2419;-.0033,.0429,.2115;-.4322,-.8167,.2919;.9325,-.1285,.4833;-.8422,-2.3317,-3.0057;-.5437,-1.4114,-2.9578;-.3731,-2.7684,-2.2632;-.2438,.5671,-2.4701;-1.2042,.6679,-2.6599;-.1885,.3894,-1.5043;3.1775,2.6618,-1.79;3.0606,1.7881,-2.2015;3.2648,2.4745,-.8349;1.1826,2.9045,2.1896;.5312,3.1027,1.4812;.8016,2.1418,2.6449;2.5159,-.5156,.9537;2.7862,-1.0298,.1529;2.9568,.3623,.917;-3.2267,-.982,.8422;-3.3938,-.7751,1.7805;-3.0014,-.1087,.4678; 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 4490 GEPOL Volume 2407.4793 GEPOL Surface-area 1826.6892 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 1.4s) Overall time for CPCM initialization 1.5s -1602.08994036 2618.86127538 -4220.95121575 -7433.58942309 3212.63820735 -0.13534613 -3193.97475942 1591.88481906 2.00641072 105.000204356385 105.000204356385 210.000408712769 -105.220241875679 -9.401017804989 -114.621259680668 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 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0.8025 1.5801 0.8231 0.8147 1.6951 0.7966 0.7632 1.6880 0.7665 0.8063 1.6888 0.8059 0.7631 1.6180 0.7787 0.8196 1.6462 0.8107 0.8166 1.6179 0.8194 0.7977 1.6709 0.8118 0.8116 1.6048 0.8210 0.8151 1.6720 0.8004 0.8045 1.5986 0.8182 0.8148 1.6202 0.8089 0.8119 1.6555 0.8111 0.7993 1.6142 0.8215 0.8263 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6580 0.6812 0.1623 0.1454 0.1281 0.6221 0.7602 0.7735 0.6938 0.6878 0.1803 0.1169 0.6888 0.6662 0.1911 0.1257 0.1262 0.1618 0.6770 0.1089 0.7632 0.1438 0.6501 0.1799 0.1510 0.7619 0.6203 0.1397 0.6983 0.6982 0.1365 0.1204 0.1143 0.6147 0.7610 0.1287 0.1505 0.1787 0.7649 0.6112 0.1463 0.6266 0.7600 0.1487 0.1760 0.7776 0.6710 0.1395 0.1462 0.6696 0.7048 0.6547 0.7478 0.1645 0.7311 0.6339 0.1439 0.1712 0.7237 0.6713 0.6434 0.6527 0.7086 0.6859 0.6627 0.7358 0.6265 0.6446 0.6808 0.6825 0 1 0 2 0 3 1 60 2 18 3 14 4 12 5 16 6 7 6 10 6 58 7 14 8 9 8 11 8 29 9 48 10 12 11 51 12 13 12 52 14 15 14 47 16 17 16 20 17 57 18 19 18 20 18 37 21 22 21 23 21 62 22 27 23 30 24 25 24 26 24 53 24 59 25 54 27 28 27 29 27 55 30 31 30 32 30 49 31 39 33 34 33 35 33 61 35 36 36 37 36 38 39 40 39 41 40 45 42 43 42 44 42 50 44 57 45 46 45 47 48 49 48 50 51 52 51 53 54 55 54 56 57 58 57 59 60 61 60 62 -0.032106548 -1601.912911653728 0.91970 0.59125 1.51095 -0.99869 -0.14650 -1.14519 -0.18333 0.06401 -0.11932 1.89965 4.82852 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 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 O H H H H H O H O H H H O H O H O H O H H O H H O H H 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 O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 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 1 2 2 1 2 2 335.9874 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25;28;31;34;37;40;43;46;49;52;55;58;61/rA:63nOHHHHHOHOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;;s28;s28;;s31;s31;;s34;s34;;s37;s37;;s40;s40;;s43;s43;;s46;s46;;s49;s49;;s52;s52;;s55;s55;;s58;s58;;s61;s61;/rC:-1.2278,-2.8398,1.1197;-1.9423,-2.1808,.9771;-.7803,-2.5668,1.944;-.1319,-3.1516,-.1084;2.7089,.0066,-3.909;2.9582,-2.885,2.863;2.9321,-2.0092,-1.2316;2.0902,-2.492,-1.1392;.5261,3.2487,-2.1214;.2307,2.3507,-2.3644;2.7697,-1.3325,-1.9159;1.4918,3.1373,-1.9735;2.4833,.1234,-2.9806;1.5172,.2436,-2.9624;.4829,-3.3695,-.8547;.5473,-4.3297,-.8682;2.7164,-2.0061,3.1714;2.7259,-1.4446,2.3606;.0666,-1.9967,3.4483;-.1853,-2.4097,4.2802;1.0547,-2.0538,3.3984;-2.9566,1.6646,-.0785;-2.14,2.1809,.0445;-3.007,1.4909,-1.0339;3.3403,2.0451,.906;2.5572,2.4012,1.4041;4.1185,2.3045,1.4095;-.6712,3.3367,.2331;-1.048,4.2179,.3254;-.2049,3.3411,-.6468;-2.95,.7613,-2.7277;-3.2041,-.1844,-2.5858;-3.3772,1.0394,-3.5439;-3.3762,.074,3.4245;-3.848,.8675,3.152;-2.4299,.3121,3.3221;-.6947,.5884,2.9996;-.3679,-.2984,3.2646;-.632,.5618,2.0303;-3.389,-1.8375,-2.2117;-2.4733,-2.1029,-2.463;-3.3898,-1.8208,-1.2475;-.0038,.0441,.2103;-.4299,-.8169,.293;.9317,-.1256,.4845;-.8376,-2.3323,-3.0074;-.5397,-1.4119,-2.9574;-.3748,-2.768,-2.2605;-.245,.5658,-2.4696;-1.2052,.6687,-2.6583;-.1864,.3921,-1.5032;3.1796,2.662,-1.7925;3.0621,1.7891,-2.2046;3.2667,2.4746,-.8375;1.1839,2.9093,2.1903;.5303,3.1064,1.4833;.8051,2.1457,2.6457;2.5168,-.5163,.9539;2.7867,-1.0304,.153;2.9575,.3618,.9159;-3.2357,-.9814,.8425;-3.3919,-.7717,1.7842;-3.003,-.1103,.4658; 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 1491 RIJ-ON(X) (HFX calculated with O(N)) on functions 1491 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 210 Dim 399 ENuc 2617.9380935835 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 3.048e-02 Time for diagonalization 0.040 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.199 sec Total time needed 0.240 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" 335.9874 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25;28;31;34;37;40;43;46;49;52;55;58;61/rA:63nOHHHHHOHOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;;s28;s28;;s31;s31;;s34;s34;;s37;s37;;s40;s40;;s43;s43;;s46;s46;;s49;s49;;s52;s52;;s55;s55;;s58;s58;;s61;s61;/rC:-1.2278,-2.8398,1.1197;-1.9423,-2.1808,.9771;-.7803,-2.5668,1.944;-.1319,-3.1516,-.1084;2.7089,.0066,-3.909;2.9582,-2.885,2.863;2.9321,-2.0092,-1.2316;2.0902,-2.492,-1.1392;.5261,3.2487,-2.1214;.2307,2.3507,-2.3644;2.7697,-1.3325,-1.9159;1.4918,3.1373,-1.9735;2.4833,.1234,-2.9806;1.5172,.2436,-2.9624;.4829,-3.3695,-.8547;.5473,-4.3297,-.8682;2.7164,-2.0061,3.1714;2.7259,-1.4446,2.3606;.0666,-1.9967,3.4483;-.1853,-2.4097,4.2802;1.0547,-2.0538,3.3984;-2.9566,1.6646,-.0785;-2.14,2.1809,.0445;-3.007,1.4909,-1.0339;3.3403,2.0451,.906;2.5572,2.4012,1.4041;4.1185,2.3045,1.4095;-.6712,3.3367,.2331;-1.048,4.2179,.3254;-.2049,3.3411,-.6468;-2.95,.7613,-2.7277;-3.2041,-.1844,-2.5858;-3.3772,1.0394,-3.5439;-3.3762,.074,3.4245;-3.848,.8675,3.152;-2.4299,.3121,3.3221;-.6947,.5884,2.9996;-.3679,-.2984,3.2646;-.632,.5618,2.0303;-3.389,-1.8375,-2.2117;-2.4733,-2.1029,-2.463;-3.3898,-1.8208,-1.2475;-.0038,.0441,.2103;-.4299,-.8169,.293;.9317,-.1256,.4845;-.8376,-2.3323,-3.0074;-.5397,-1.4119,-2.9574;-.3748,-2.768,-2.2605;-.245,.5658,-2.4696;-1.2052,.6687,-2.6583;-.1864,.3921,-1.5032;3.1796,2.662,-1.7925;3.0621,1.7891,-2.2046;3.2667,2.4746,-.8375;1.1839,2.9093,2.1903;.5303,3.1064,1.4833;.8051,2.1457,2.6457;2.5168,-.5163,.9539;2.7867,-1.0304,.153;2.9575,.3618,.9159;-3.2357,-.9814,.8425;-3.3919,-.7717,1.7842;-3.003,-.1103,.4658; 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 4489 GEPOL Volume 2407.9452 GEPOL Surface-area 1827.8199 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 1.5s) Overall time for CPCM initialization 1.6s -1602.08978141 2617.93809358 -4220.02787499 -7431.70417645 3211.67630146 -0.13589485 -3193.96940374 1591.87962233 2.00641390 105.000202184347 105.000202184347 210.000404368694 -105.219367121003 -9.400696397456 -114.620063518458 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 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0.1202 0.1139 0.6150 0.7610 0.1286 0.1503 0.1785 0.7648 0.6116 0.1463 0.6269 0.7600 0.1487 0.1758 0.7777 0.6708 0.1400 0.1464 0.6699 0.7055 0.6549 0.7484 0.1643 0.7316 0.6343 0.1442 0.1709 0.7236 0.6714 0.6435 0.6523 0.7087 0.6860 0.6627 0.7365 0.6268 0.6447 0.6806 0.6823 0 1 0 2 0 3 1 60 2 18 3 14 4 12 5 16 6 7 6 10 6 58 7 14 8 9 8 11 8 29 9 48 10 12 11 51 12 13 12 52 14 15 14 47 16 17 16 20 17 57 18 19 18 20 18 37 21 22 21 23 21 62 22 27 23 30 24 25 24 26 24 53 24 59 25 54 27 28 27 29 27 55 30 31 30 32 30 49 31 39 33 34 33 35 33 61 35 36 36 37 36 38 39 40 39 41 40 45 42 43 42 44 42 50 44 57 45 46 45 47 48 49 48 50 51 52 51 53 54 55 54 56 57 58 57 59 60 61 60 62 -0.032084761 -1601.912980684366 0.94633 0.59345 1.53978 -0.96830 -0.13985 -1.10815 -0.19187 0.06598 -0.12589 1.90125 4.83259 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 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 O H H H H H O H O H H H O H O H O H O H H O H H O H H 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 O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 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 1 2 2 1 2 2 335.9874 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25;28;31;34;37;40;43;46;49;52;55;58;61/rA:63nOHHHHHOHOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;;s28;s28;;s31;s31;;s34;s34;;s37;s37;;s40;s40;;s43;s43;;s46;s46;;s49;s49;;s52;s52;;s55;s55;;s58;s58;;s61;s61;/rC:-1.2284,-2.8415,1.1235;-1.9483,-2.1875,.9824;-.7825,-2.5658,1.9482;-.1309,-3.1536,-.1091;2.7067,.0029,-3.9095;2.9592,-2.8872,2.8593;2.9318,-2.0106,-1.2317;2.0893,-2.4923,-1.1399;.5291,3.2511,-2.1195;.2339,2.3532,-2.3627;2.7672,-1.3347,-1.9165;1.4951,3.1385,-1.9747;2.4832,.1215,-2.9808;1.5174,.2426,-2.9648;.4831,-3.3725,-.8547;.5456,-4.3328,-.8675;2.7162,-2.0098,3.1704;2.7259,-1.4474,2.3603;.0667,-2.0002,3.4487;-.1849,-2.4116,4.2812;1.0548,-2.057,3.3989;-2.9621,1.6616,-.0736;-2.1445,2.1775,.0471;-3.0098,1.4889,-1.0297;3.3387,2.0471,.9014;2.5579,2.4031,1.4025;4.1186,2.3049,1.403;-.6724,3.3365,.235;-1.048,4.2182,.3271;-.2033,3.3423,-.643;-2.9502,.7616,-2.7286;-3.2047,-.1838,-2.5874;-3.3778,1.0404,-3.5444;-3.3782,.0728,3.4228;-3.8483,.8698,3.1621;-2.4319,.3116,3.3257;-.6936,.5892,3.0067;-.371,-.3001,3.2687;-.6334,.5618,2.0374;-3.3865,-1.8411,-2.2228;-2.4711,-2.1058,-2.4737;-3.3866,-1.8298,-1.2587;-.0037,.0479,.2103;-.427,-.8145,.295;.9322,-.1226,.482;-.83,-2.3318,-3.0094;-.5328,-1.4113,-2.958;-.3675,-2.7674,-2.2627;-.2462,.5671,-2.4666;-1.2061,.6678,-2.6573;-.1862,.3892,-1.5009;3.1838,2.6624,-1.7984;3.0655,1.79,-2.2102;3.2698,2.4763,-.8433;1.1859,2.9199,2.1912;.5308,3.1124,1.4841;.81,2.1564,2.6487;2.5189,-.5167,.9548;2.7875,-1.0301,.1532;2.9587,.3619,.9148;-3.2409,-.9779,.8445;-3.4059,-.7638,1.7857;-3.0106,-.1064,.4653; 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 1491 RIJ-ON(X) (HFX calculated with O(N)) on functions 1491 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 210 Dim 399 ENuc 2616.4848264336 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 3.056e-02 Time for diagonalization 0.039 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.052 sec Total time needed 0.093 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" 335.9874 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25;28;31;34;37;40;43;46;49;52;55;58;61/rA:63nOHHHHHOHOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;;s28;s28;;s31;s31;;s34;s34;;s37;s37;;s40;s40;;s43;s43;;s46;s46;;s49;s49;;s52;s52;;s55;s55;;s58;s58;;s61;s61;/rC:-1.2284,-2.8415,1.1235;-1.9483,-2.1875,.9824;-.7825,-2.5658,1.9482;-.1309,-3.1536,-.1091;2.7067,.0029,-3.9095;2.9592,-2.8872,2.8593;2.9318,-2.0106,-1.2317;2.0893,-2.4923,-1.1399;.5291,3.2511,-2.1195;.2339,2.3532,-2.3627;2.7672,-1.3347,-1.9165;1.4951,3.1385,-1.9747;2.4832,.1215,-2.9808;1.5174,.2426,-2.9648;.4831,-3.3725,-.8547;.5456,-4.3328,-.8675;2.7162,-2.0098,3.1704;2.7259,-1.4474,2.3603;.0667,-2.0002,3.4487;-.1849,-2.4116,4.2812;1.0548,-2.057,3.3989;-2.9621,1.6616,-.0736;-2.1445,2.1775,.0471;-3.0098,1.4889,-1.0297;3.3387,2.0471,.9014;2.5579,2.4031,1.4025;4.1186,2.3049,1.403;-.6724,3.3365,.235;-1.048,4.2182,.3271;-.2033,3.3423,-.643;-2.9502,.7616,-2.7286;-3.2047,-.1838,-2.5874;-3.3778,1.0404,-3.5444;-3.3782,.0728,3.4228;-3.8483,.8698,3.1621;-2.4319,.3116,3.3257;-.6936,.5892,3.0067;-.371,-.3001,3.2687;-.6334,.5618,2.0374;-3.3865,-1.8411,-2.2228;-2.4711,-2.1058,-2.4737;-3.3866,-1.8298,-1.2587;-.0037,.0479,.2103;-.427,-.8145,.295;.9322,-.1226,.482;-.83,-2.3318,-3.0094;-.5328,-1.4113,-2.958;-.3675,-2.7674,-2.2627;-.2462,.5671,-2.4666;-1.2061,.6678,-2.6573;-.1862,.3892,-1.5009;3.1838,2.6624,-1.7984;3.0655,1.79,-2.2102;3.2698,2.4763,-.8433;1.1859,2.9199,2.1912;.5308,3.1124,1.4841;.81,2.1564,2.6487;2.5189,-.5167,.9548;2.7875,-1.0301,.1532;2.9587,.3619,.9148;-3.2409,-.9779,.8445;-3.4059,-.7638,1.7857;-3.0106,-.1064,.4653; 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 4495 GEPOL Volume 2408.2771 GEPOL Surface-area 1829.3579 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 1.5s) Overall time for CPCM initialization 1.6s -1602.08944822 2616.48482643 -4218.57427465 -7428.83562351 3210.26134885 -0.13584067 -3193.96922819 1591.87977997 2.00641359 105.000202709440 105.000202709440 210.000405418881 -105.219032833207 -9.400277565407 -114.619310398615 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 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61 62 O H H H H H O H O H H H O H O H O H O H H O H H O H H 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 O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 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 1 2 2 1 2 2 335.9874 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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 1491 RIJ-ON(X) (HFX calculated with O(N)) on functions 1491 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 210 Dim 399 ENuc 2615.6779442118 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 3.061e-02 Time for diagonalization 0.039 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.059 sec Total time needed 0.099 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" 335.9874 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25;28;31;34;37;40;43;46;49;52;55;58;61/rA:63nOHHHHHOHOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;;s28;s28;;s31;s31;;s34;s34;;s37;s37;;s40;s40;;s43;s43;;s46;s46;;s49;s49;;s52;s52;;s55;s55;;s58;s58;;s61;s61;/rC:-1.2319,-2.8414,1.125;-1.9479,-2.184,.9832;-.7848,-2.5672,1.9496;-.1318,-3.1554,-.1079;2.7053,.0007,-3.9109;2.9592,-2.889,2.8576;2.9315,-2.0113,-1.2318;2.089,-2.493,-1.14;.5305,3.2518,-2.1187;.2352,2.3539,-2.3617;2.7668,-1.3354,-1.9166;1.4967,3.1392,-1.9749;2.4831,.1202,-2.9819;1.5173,.2414,-2.965;.482,-3.3734,-.8537;.5448,-4.3338,-.867;2.7158,-2.0119,3.1697;2.7261,-1.4486,2.3602;.0662,-2.0016,3.4485;-.1852,-2.413,4.2812;1.0542,-2.0593,3.3979;-2.9645,1.6604,-.0721;-2.146,2.1746,.0487;-3.0119,1.4883,-1.0282;3.3386,2.0478,.8987;2.5582,2.4063,1.3985;4.1185,2.3058,1.4002;-.6729,3.3365,.2362;-1.0488,4.2181,.3281;-.2039,3.3424,-.6417;-2.9509,.7615,-2.7286;-3.2033,-.185,-2.5909;-3.3776,1.0414,-3.5445;-3.3802,.0722,3.424;-3.8497,.8704,3.1639;-2.4337,.3107,3.3286;-.6953,.5884,3.0103;-.3696,-.3002,3.2706;-.633,.5639,2.0412;-3.3844,-1.8439,-2.229;-2.4682,-2.107,-2.4789;-3.3851,-1.8332,-1.2649;-.0038,.0483,.2108;-.4269,-.8141,.2969;.9317,-.122,.4835;-.8249,-2.3313,-3.0118;-.5291,-1.4103,-2.9584;-.3642,-2.7673,-2.2641;-.2465,.5666,-2.4651;-1.2063,.6693,-2.6556;-.186,.391,-1.499;3.1861,2.6628,-1.8018;3.0672,1.7903,-2.2135;3.272,2.4766,-.8467;1.1875,2.9246,2.1912;.5311,3.1161,1.485;.8128,2.1612,2.6498;2.5196,-.5167,.9553;2.7879,-1.0301,.1535;2.959,.362,.9146;-3.2465,-.9762,.8466;-3.4048,-.7636,1.789;-3.0156,-.1043,.4686; 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 4494 GEPOL Volume 2408.6433 GEPOL Surface-area 1830.3735 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! 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0.6127 0.1465 0.6276 0.7601 0.1487 0.1751 0.7774 0.6712 0.1409 0.1462 0.6705 0.7071 0.6556 0.7499 0.1638 0.7321 0.6353 0.1449 0.1702 0.7234 0.6716 0.6439 0.6516 0.7090 0.6862 0.6625 0.7381 0.6273 0.6452 0.6803 0.6817 0 1 0 2 0 3 1 60 2 18 3 14 4 12 5 16 6 7 6 10 6 58 7 14 8 9 8 11 8 29 9 48 10 12 11 51 12 13 12 52 14 15 14 47 16 17 16 20 17 57 18 19 18 20 18 37 21 22 21 23 21 62 22 27 23 30 24 25 24 26 24 53 24 59 25 54 27 28 27 29 27 55 30 31 30 32 30 49 31 39 33 34 33 35 33 61 35 36 36 37 36 38 39 40 39 41 40 45 42 43 42 44 42 50 44 57 45 46 45 47 48 49 48 50 51 52 51 53 54 55 54 56 57 58 57 59 60 61 60 62 -0.032014309 -1601.913002885467 0.94976 0.59686 1.54661 -0.96449 -0.13122 -1.09571 -0.18642 0.06984 -0.11658 1.89899 4.82686 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 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 O H H H H H O H O H H H O H O H O H O H H O H H O H H 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 O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 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 1 2 2 1 2 2 335.9874 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25;28;31;34;37;40;43;46;49;52;55;58;61/rA:63nOHHHHHOHOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;;s28;s28;;s31;s31;;s34;s34;;s37;s37;;s40;s40;;s43;s43;;s46;s46;;s49;s49;;s52;s52;;s55;s55;;s58;s58;;s61;s61;/rC:-1.2344,-2.8403,1.1265;-1.9512,-2.1848,.9858;-.7868,-2.5657,1.9507;-.1336,-3.1545,-.1081;2.7045,-.0016,-3.9126;2.9587,-2.8915,2.8555;2.9315,-2.0118,-1.232;2.0894,-2.4943,-1.1392;.5319,3.2527,-2.1177;.2355,2.355,-2.3602;2.7664,-1.3361,-1.9169;1.4982,3.14,-1.9751;2.4828,.1185,-2.9835;1.517,.2408,-2.9656;.481,-3.374,-.8526;.5426,-4.3345,-.8652;2.7155,-2.0146,3.1686;2.7261,-1.45,2.36;.0656,-2.0028,3.4486;-.1855,-2.415,4.2811;1.0536,-2.0609,3.3972;-2.9657,1.6574,-.0713;-2.1493,2.174,.0504;-3.0143,1.4879,-1.0277;3.3386,2.0491,.8953;2.5591,2.4087,1.3954;4.1191,2.307,1.3961;-.6737,3.3366,.2376;-1.0498,4.2182,.3293;-.2045,3.3425,-.6401;-2.9507,.7614,-2.7292;-3.2027,-.1852,-2.5926;-3.3771,1.0417,-3.5452;-3.3811,.0721,3.4278;-3.8516,.8707,3.1683;-2.4346,.3098,3.3288;-.6949,.5888,3.0144;-.3709,-.3006,3.274;-.6336,.5655,2.0453;-3.381,-1.8462,-2.2359;-2.4643,-2.1079,-2.4859;-3.3821,-1.8376,-1.2716;-.0045,.0478,.2127;-.4278,-.8144,.2994;.9308,-.1215,.4859;-.8188,-2.3302,-3.0154;-.5241,-1.409,-2.96;-.3619,-2.7666,-2.2653;-.246,.5675,-2.4633;-1.2057,.6692,-2.6541;-.1861,.3919,-1.497;3.1884,2.6632,-1.8059;3.0689,1.7904,-2.2173;3.2737,2.4771,-.8507;1.189,2.9284,2.1911;.532,3.1192,1.4853;.8153,2.1651,2.6505;2.5201,-.5164,.9555;2.788,-1.0301,.154;2.959,.3624,.9141;-3.2503,-.9758,.8507;-3.4069,-.7609,1.792;-3.0188,-.1049,.4713; 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 1491 RIJ-ON(X) (HFX calculated with O(N)) on functions 1491 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 210 Dim 399 ENuc 2614.9316247107 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 0.040 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.070 sec Total time needed 0.113 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" 335.9874 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25;28;31;34;37;40;43;46;49;52;55;58;61/rA:63nOHHHHHOHOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;;s28;s28;;s31;s31;;s34;s34;;s37;s37;;s40;s40;;s43;s43;;s46;s46;;s49;s49;;s52;s52;;s55;s55;;s58;s58;;s61;s61;/rC:-1.2344,-2.8403,1.1265;-1.9512,-2.1848,.9858;-.7868,-2.5657,1.9507;-.1336,-3.1545,-.1081;2.7045,-.0016,-3.9126;2.9587,-2.8915,2.8555;2.9315,-2.0118,-1.232;2.0894,-2.4943,-1.1392;.5319,3.2527,-2.1177;.2355,2.355,-2.3602;2.7664,-1.3361,-1.9169;1.4982,3.14,-1.9751;2.4828,.1185,-2.9835;1.517,.2408,-2.9656;.481,-3.374,-.8526;.5426,-4.3345,-.8652;2.7155,-2.0146,3.1686;2.7261,-1.45,2.36;.0656,-2.0028,3.4486;-.1855,-2.415,4.2811;1.0536,-2.0609,3.3972;-2.9657,1.6574,-.0713;-2.1493,2.174,.0504;-3.0143,1.4879,-1.0277;3.3386,2.0491,.8953;2.5591,2.4087,1.3954;4.1191,2.307,1.3961;-.6737,3.3366,.2376;-1.0498,4.2182,.3293;-.2045,3.3425,-.6401;-2.9507,.7614,-2.7292;-3.2027,-.1852,-2.5926;-3.3771,1.0417,-3.5452;-3.3811,.0721,3.4278;-3.8516,.8707,3.1683;-2.4346,.3098,3.3288;-.6949,.5888,3.0144;-.3709,-.3006,3.274;-.6336,.5655,2.0453;-3.381,-1.8462,-2.2359;-2.4643,-2.1079,-2.4859;-3.3821,-1.8376,-1.2716;-.0045,.0478,.2127;-.4278,-.8144,.2994;.9308,-.1215,.4859;-.8188,-2.3302,-3.0154;-.5241,-1.409,-2.96;-.3619,-2.7666,-2.2653;-.246,.5675,-2.4633;-1.2057,.6692,-2.6541;-.1861,.3919,-1.497;3.1884,2.6632,-1.8059;3.0689,1.7904,-2.2173;3.2737,2.4771,-.8507;1.189,2.9284,2.1911;.532,3.1192,1.4853;.8153,2.1651,2.6505;2.5201,-.5164,.9555;2.788,-1.0301,.154;2.959,.3624,.9141;-3.2503,-.9758,.8507;-3.4069,-.7609,1.792;-3.0188,-.1049,.4713; 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 4496 GEPOL Volume 2408.8995 GEPOL Surface-area 1831.2663 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 1.4s) Overall time for CPCM initialization 1.5s -1602.08911682 2614.93162471 -4217.02074153 -7425.72322990 3208.70248837 -0.13611591 -3193.96572059 1591.87660377 2.00641539 105.000200050169 105.000200050169 210.000400100337 -105.218349746682 -9.399772438493 -114.618122185175 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 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49 50 51 52 53 54 55 56 57 58 59 60 61 62 O H H H H H O H O H H H O H O H O H O H H O H H O H H 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 O H H O H H -0.948186 0.463646 0.458643 0.481046 0.473412 0.459849 -0.941681 0.456174 -0.947806 0.450946 0.455465 0.450622 -0.882055 0.477780 -0.901348 0.468735 -0.915345 0.470751 -0.899182 0.469955 0.472685 -0.949034 0.449540 0.453579 -0.898835 0.476782 0.470866 -0.900982 0.466183 0.470201 -0.899220 0.468629 0.471830 -0.915217 0.455273 0.454572 -0.923412 0.461502 0.449285 -0.923617 0.456939 0.452803 -0.908643 0.446093 0.466081 -0.936182 0.442247 0.458772 -0.933023 0.473944 0.466833 -0.942079 0.448241 0.456827 -0.925440 0.464111 0.446472 -0.940331 0.465557 0.472955 -0.942566 0.450086 0.448271 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H O H H O H H 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0.8227 0.8141 1.6956 0.7972 0.7631 1.6883 0.7664 0.8066 1.6888 0.8060 0.7631 1.6198 0.7782 0.8198 1.6452 0.8109 0.8167 1.6196 0.8196 0.7967 1.6716 0.8114 0.8118 1.6041 0.8212 0.8151 1.6709 0.8011 0.8044 1.5990 0.8182 0.8147 1.6211 0.8088 0.8110 1.6557 0.8114 0.7994 1.6085 0.8225 0.8266 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6610 0.6805 0.1607 0.1444 0.1287 0.6246 0.7605 0.7736 0.6946 0.6879 0.1796 0.1162 0.6898 0.6668 0.1897 0.1252 0.1263 0.1616 0.6779 0.1082 0.7630 0.1434 0.6505 0.1797 0.1508 0.7618 0.6204 0.1391 0.6997 0.6990 0.1380 0.1188 0.1132 0.6163 0.7610 0.1283 0.1498 0.1778 0.7649 0.6131 0.1465 0.6279 0.7601 0.1486 0.1748 0.7774 0.6711 0.1411 0.1462 0.6707 0.7075 0.6556 0.7506 0.1637 0.7321 0.6356 0.1449 0.1701 0.7234 0.6717 0.6441 0.6516 0.7092 0.6862 0.6625 0.7386 0.6275 0.6454 0.6805 0.6818 0 1 0 2 0 3 1 60 2 18 3 14 4 12 5 16 6 7 6 10 6 58 7 14 8 9 8 11 8 29 9 48 10 12 11 51 12 13 12 52 14 15 14 47 16 17 16 20 17 57 18 19 18 20 18 37 21 22 21 23 21 62 22 27 23 30 24 25 24 26 24 53 24 59 25 54 27 28 27 29 27 55 30 31 30 32 30 49 31 39 33 34 33 35 33 61 35 36 36 37 36 38 39 40 39 41 40 45 42 43 42 44 42 50 44 57 45 46 45 47 48 49 48 50 51 52 51 53 54 55 54 56 57 58 57 59 60 61 60 62 -0.031992230 -1601.913083760636 0.93902 0.59677 1.53579 -0.95953 -0.13019 -1.08972 -0.18617 0.06853 -0.11764 1.88679 4.79585 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 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 O H H H H H O H O H H H O H O H O H O H H O H H O H H 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 O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 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 1 2 2 1 2 2 335.9874 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25;28;31;34;37;40;43;46;49;52;55;58;61/rA:63nOHHHHHOHOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;;s28;s28;;s31;s31;;s34;s34;;s37;s37;;s40;s40;;s43;s43;;s46;s46;;s49;s49;;s52;s52;;s55;s55;;s58;s58;;s61;s61;/rC:-1.2403,-2.8389,1.1297;-1.9552,-2.1825,.9885;-.7914,-2.5645,1.9531;-.1372,-3.1547,-.1062;2.7031,-.0066,-3.9155;2.958,-2.8962,2.8522;2.9304,-2.0128,-1.2318;2.0883,-2.4948,-1.138;.5336,3.2537,-2.1153;.2368,2.3563,-2.3578;2.7671,-1.3373,-1.9172;1.5006,3.1424,-1.9763;2.4817,.1156,-2.9866;1.5159,.2383,-2.9666;.4777,-3.3745,-.8501;.5389,-4.335,-.8631;2.7142,-2.0197,3.1661;2.7255,-1.4533,2.3587;.0641,-2.0052,3.4488;-.1864,-2.4174,4.2817;1.052,-2.0646,3.3961;-2.9704,1.6565,-.0706;-2.153,2.1703,.0523;-3.0189,1.4841,-1.0261;3.3394,2.052,.8881;2.5615,2.4126,1.3896;4.1208,2.3098,1.3876;-.6759,3.3366,.2401;-1.0521,4.2183,.3314;-.2043,3.3427,-.6359;-2.9504,.7608,-2.7301;-3.1993,-.1871,-2.5987;-3.3755,1.0427,-3.5461;-3.3847,.0708,3.4323;-3.8515,.8738,3.1772;-2.4367,.3058,3.3395;-.6973,.5884,3.0224;-.3705,-.3004,3.2794;-.6354,.5702,2.0535;-3.3735,-1.8509,-2.2474;-2.4558,-2.1099,-2.4972;-3.3755,-1.8443,-1.2832;-.0066,.0475,.2178;-.4306,-.8142,.3056;.9294,-.1209,.4885;-.8083,-2.3277,-3.0213;-.5151,-1.406,-2.965;-.3531,-2.7642,-2.2704;-.2447,.5688,-2.4594;-1.2042,.6708,-2.6504;-.1863,.3918,-1.4932;3.1919,2.664,-1.814;3.0716,1.7911,-2.225;3.2772,2.4774,-.8589;1.1924,2.9351,2.1899;.5333,3.1235,1.4856;.8215,2.1723,2.652;2.5206,-.5152,.956;2.7872,-1.0293,.1544;2.959,.3635,.9136;-3.257,-.9747,.8555;-3.412,-.7602,1.7962;-3.0261,-.1037,.4766; 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 1491 RIJ-ON(X) (HFX calculated with O(N)) on functions 1491 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 210 Dim 399 ENuc 2613.6222214509 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 3.074e-02 Time for diagonalization 0.040 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.173 sec Total time needed 0.214 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" 335.9874 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25;28;31;34;37;40;43;46;49;52;55;58;61/rA:63nOHHHHHOHOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;;s28;s28;;s31;s31;;s34;s34;;s37;s37;;s40;s40;;s43;s43;;s46;s46;;s49;s49;;s52;s52;;s55;s55;;s58;s58;;s61;s61;/rC:-1.2403,-2.8389,1.1297;-1.9552,-2.1825,.9885;-.7914,-2.5645,1.9531;-.1372,-3.1547,-.1062;2.7031,-.0066,-3.9155;2.958,-2.8962,2.8522;2.9304,-2.0128,-1.2318;2.0883,-2.4948,-1.138;.5336,3.2537,-2.1153;.2368,2.3563,-2.3578;2.7671,-1.3373,-1.9172;1.5006,3.1424,-1.9763;2.4817,.1156,-2.9866;1.5159,.2383,-2.9666;.4777,-3.3745,-.8501;.5389,-4.335,-.8631;2.7142,-2.0197,3.1661;2.7255,-1.4533,2.3587;.0641,-2.0052,3.4488;-.1864,-2.4174,4.2817;1.052,-2.0646,3.3961;-2.9704,1.6565,-.0706;-2.153,2.1703,.0523;-3.0189,1.4841,-1.0261;3.3394,2.052,.8881;2.5615,2.4126,1.3896;4.1208,2.3098,1.3876;-.6759,3.3366,.2401;-1.0521,4.2183,.3314;-.2043,3.3427,-.6359;-2.9504,.7608,-2.7301;-3.1993,-.1871,-2.5987;-3.3755,1.0427,-3.5461;-3.3847,.0708,3.4323;-3.8515,.8738,3.1772;-2.4367,.3058,3.3395;-.6973,.5884,3.0224;-.3705,-.3004,3.2794;-.6354,.5702,2.0535;-3.3735,-1.8509,-2.2474;-2.4558,-2.1099,-2.4972;-3.3755,-1.8443,-1.2832;-.0066,.0475,.2178;-.4306,-.8142,.3056;.9294,-.1209,.4885;-.8083,-2.3277,-3.0213;-.5151,-1.406,-2.965;-.3531,-2.7642,-2.2704;-.2447,.5688,-2.4594;-1.2042,.6708,-2.6504;-.1863,.3918,-1.4932;3.1919,2.664,-1.814;3.0716,1.7911,-2.225;3.2772,2.4774,-.8589;1.1924,2.9351,2.1899;.5333,3.1235,1.4856;.8215,2.1723,2.652;2.5206,-.5152,.956;2.7872,-1.0293,.1544;2.959,.3635,.9136;-3.257,-.9747,.8555;-3.412,-.7602,1.7962;-3.0261,-.1037,.4766; 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 4496 GEPOL Volume 2409.2481 GEPOL Surface-area 1832.9674 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 1.4s) Overall time for CPCM initialization 1.5s -1602.08875048 2613.62222145 -4215.71097193 -7423.11459103 3207.40361910 -0.13617998 -3193.96594096 1591.87719048 2.00641479 105.000198519701 105.000198519701 210.000397039402 -105.218510751333 -9.399370810671 -114.617881562005 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 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0.6171 0.7610 0.1281 0.1495 0.1773 0.7649 0.6139 0.1466 0.6284 0.7602 0.1484 0.1744 0.7774 0.6712 0.1411 0.1461 0.6712 0.7083 0.6555 0.7520 0.1637 0.7321 0.6360 0.1450 0.1697 0.7232 0.6720 0.6445 0.6518 0.7097 0.6863 0.6625 0.7398 0.6279 0.6459 0.6810 0.6823 0 1 0 2 0 3 1 60 2 18 3 14 4 12 5 16 6 7 6 10 6 58 7 14 8 9 8 11 8 29 9 48 10 12 11 51 12 13 12 52 14 15 14 47 16 17 16 20 17 57 18 19 18 20 18 37 21 22 21 23 21 62 22 27 23 30 24 25 24 26 24 53 24 59 25 54 27 28 27 29 27 55 30 31 30 32 30 49 31 39 33 34 33 35 33 61 35 36 36 37 36 38 39 40 39 41 40 45 42 43 42 44 42 50 44 57 45 46 45 47 48 49 48 50 51 52 51 53 54 55 54 56 57 58 57 59 60 61 60 62 -0.031952627 -1601.913067091983 0.95524 0.59890 1.55414 -0.95737 -0.12848 -1.08585 -0.18103 0.06403 -0.11700 1.89950 4.82815 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 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 O H H H H H O H O H H H O H O H O H O H H O H H O H H 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 O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 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 1 2 2 1 2 2 335.9874 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25;28;31;34;37;40;43;46;49;52;55;58;61/rA:63nOHHHHHOHOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;;s28;s28;;s31;s31;;s34;s34;;s37;s37;;s40;s40;;s43;s43;;s46;s46;;s49;s49;;s52;s52;;s55;s55;;s58;s58;;s61;s61;/rC:-1.2446,-2.8377,1.1315;-1.9602,-2.1815,.9914;-.7956,-2.5645,1.9554;-.1404,-3.1542,-.1054;2.7007,-.0116,-3.9183;2.9566,-2.8999,2.848;2.929,-2.0131,-1.2314;2.0873,-2.4954,-1.137;.535,3.2545,-2.1131;.2378,2.3572,-2.3553;2.7657,-1.3383,-1.9174;1.5024,3.1436,-1.9776;2.4812,.1133,-2.9893;1.5157,.237,-2.9669;.475,-3.3745,-.8484;.5354,-4.335,-.8613;2.7129,-2.0242,3.164;2.7251,-1.4553,2.3585;.0629,-2.0072,3.4493;-.1869,-2.4199,4.2821;1.0505,-2.068,3.3951;-2.9741,1.655,-.07;-2.156,2.1673,.054;-3.0219,1.482,-1.0255;3.3403,2.054,.8821;2.5637,2.4167,1.3836;4.1224,2.312,1.3803;-.6776,3.3367,.2422;-1.0543,4.2181,.3333;-.2046,3.3433,-.6328;-2.9497,.7603,-2.7305;-3.196,-.1889,-2.6034;-3.3736,1.0437,-3.5467;-3.3851,.0705,3.4387;-3.8535,.8727,3.1855;-2.4379,.3076,3.3452;-.6984,.5886,3.0293;-.3721,-.301,3.284;-.6367,.5731,2.0605;-3.3657,-1.8548,-2.2578;-2.4469,-2.1106,-2.5067;-3.3694,-1.8517,-1.2937;-.008,.0482,.2215;-.4332,-.8126,.3115;.9278,-.1201,.4924;-.7979,-2.3254,-3.0273;-.5075,-1.4031,-2.9666;-.348,-2.7624,-2.2736;-.2435,.5697,-2.4563;-1.2029,.6714,-2.6479;-.186,.3922,-1.4901;3.1951,2.6646,-1.8209;3.073,1.7916,-2.2311;3.2799,2.4782,-.8657;1.1957,2.9402,2.1882;.5337,3.1262,1.486;.828,2.1778,2.6533;2.521,-.5143,.9569;2.7861,-1.0285,.155;2.959,.3644,.9128;-3.2638,-.9742,.8594;-3.4139,-.759,1.8011;-3.0337,-.1037,.4787; 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 1491 RIJ-ON(X) (HFX calculated with O(N)) on functions 1491 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 210 Dim 399 ENuc 2612.5999621780 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 0.040 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.059 sec Total time needed 0.101 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" 335.9874 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25;28;31;34;37;40;43;46;49;52;55;58;61/rA:63nOHHHHHOHOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;;s28;s28;;s31;s31;;s34;s34;;s37;s37;;s40;s40;;s43;s43;;s46;s46;;s49;s49;;s52;s52;;s55;s55;;s58;s58;;s61;s61;/rC:-1.2446,-2.8377,1.1315;-1.9602,-2.1815,.9914;-.7956,-2.5645,1.9554;-.1404,-3.1542,-.1054;2.7007,-.0116,-3.9183;2.9566,-2.8999,2.848;2.929,-2.0131,-1.2314;2.0873,-2.4954,-1.137;.535,3.2545,-2.1131;.2378,2.3572,-2.3553;2.7657,-1.3383,-1.9174;1.5024,3.1436,-1.9776;2.4812,.1133,-2.9893;1.5157,.237,-2.9669;.475,-3.3745,-.8484;.5354,-4.335,-.8613;2.7129,-2.0242,3.164;2.7251,-1.4553,2.3585;.0629,-2.0072,3.4493;-.1869,-2.4199,4.2821;1.0505,-2.068,3.3951;-2.9741,1.655,-.07;-2.156,2.1673,.054;-3.0219,1.482,-1.0255;3.3403,2.054,.8821;2.5637,2.4167,1.3836;4.1224,2.312,1.3803;-.6776,3.3367,.2422;-1.0543,4.2181,.3333;-.2046,3.3433,-.6328;-2.9497,.7603,-2.7305;-3.196,-.1889,-2.6034;-3.3736,1.0437,-3.5467;-3.3851,.0705,3.4387;-3.8535,.8727,3.1855;-2.4379,.3076,3.3452;-.6984,.5886,3.0293;-.3721,-.301,3.284;-.6367,.5731,2.0605;-3.3657,-1.8548,-2.2578;-2.4469,-2.1106,-2.5067;-3.3694,-1.8517,-1.2937;-.008,.0482,.2215;-.4332,-.8126,.3115;.9278,-.1201,.4924;-.7979,-2.3254,-3.0273;-.5075,-1.4031,-2.9666;-.348,-2.7624,-2.2736;-.2435,.5697,-2.4563;-1.2029,.6714,-2.6479;-.186,.3922,-1.4901;3.1951,2.6646,-1.8209;3.073,1.7916,-2.2311;3.2799,2.4782,-.8657;1.1957,2.9402,2.1882;.5337,3.1262,1.486;.828,2.1778,2.6533;2.521,-.5143,.9569;2.7861,-1.0285,.155;2.959,.3644,.9128;-3.2638,-.9742,.8594;-3.4139,-.759,1.8011;-3.0337,-.1037,.4787; 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 4504 GEPOL Volume 2409.5767 GEPOL Surface-area 1834.2813 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 1.3s) Overall time for CPCM initialization 1.5s -1602.08848442 2612.59996218 -4214.68844660 -7421.06448094 3206.37603434 -0.13632596 -3193.96625473 1591.87777031 2.00641426 105.000196251661 105.000196251661 210.000392503322 -105.218591609117 -9.399079047690 -114.617670656806 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 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54 55 56 57 58 59 60 61 62 O H H H H H O H O H H H O H O H O H O H H O H H O H H 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 O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 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 1 2 2 1 2 2 335.9874 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25;28;31;34;37;40;43;46;49;52;55;58;61/rA:63nOHHHHHOHOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;;s28;s28;;s31;s31;;s34;s34;;s37;s37;;s40;s40;;s43;s43;;s46;s46;;s49;s49;;s52;s52;;s55;s55;;s58;s58;;s61;s61;/rC:-1.2446,-2.8377,1.1315;-1.9602,-2.1815,.9914;-.7956,-2.5645,1.9554;-.1404,-3.1542,-.1054;2.7007,-.0116,-3.9183;2.9566,-2.8999,2.848;2.929,-2.0131,-1.2314;2.0873,-2.4954,-1.137;.535,3.2545,-2.1131;.2378,2.3572,-2.3553;2.7657,-1.3383,-1.9174;1.5024,3.1436,-1.9776;2.4812,.1133,-2.9893;1.5157,.237,-2.9669;.475,-3.3745,-.8484;.5354,-4.335,-.8613;2.7129,-2.0242,3.164;2.7251,-1.4553,2.3585;.0629,-2.0072,3.4493;-.1869,-2.4199,4.2821;1.0505,-2.068,3.3951;-2.9741,1.655,-.07;-2.156,2.1673,.054;-3.0219,1.482,-1.0255;3.3403,2.054,.8821;2.5637,2.4167,1.3836;4.1224,2.312,1.3803;-.6776,3.3367,.2422;-1.0543,4.2181,.3333;-.2046,3.3433,-.6328;-2.9497,.7603,-2.7305;-3.196,-.1889,-2.6034;-3.3736,1.0437,-3.5467;-3.3851,.0705,3.4387;-3.8535,.8727,3.1855;-2.4379,.3076,3.3452;-.6984,.5886,3.0293;-.3721,-.301,3.284;-.6367,.5731,2.0605;-3.3657,-1.8548,-2.2578;-2.4469,-2.1106,-2.5067;-3.3694,-1.8517,-1.2937;-.008,.0482,.2215;-.4332,-.8126,.3115;.9278,-.1201,.4924;-.7979,-2.3254,-3.0273;-.5075,-1.4031,-2.9666;-.348,-2.7624,-2.2736;-.2435,.5697,-2.4563;-1.2029,.6714,-2.6479;-.186,.3922,-1.4901;3.1951,2.6646,-1.8209;3.073,1.7916,-2.2311;3.2799,2.4782,-.8657;1.1957,2.9402,2.1882;.5337,3.1262,1.486;.828,2.1778,2.6533;2.521,-.5143,.9569;2.7861,-1.0285,.155;2.959,.3644,.9128;-3.2638,-.9742,.8594;-3.4139,-.759,1.8011;-3.0337,-.1037,.4787; 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 1491 RIJ-ON(X) (HFX calculated with O(N)) on functions 1491 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 210 Dim 399 ENuc 2612.5999621780 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 0.040 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.113 sec Total time needed 0.154 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" 335.9874 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25;28;31;34;37;40;43;46;49;52;55;58;61/rA:63nOHHHHHOHOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;;s28;s28;;s31;s31;;s34;s34;;s37;s37;;s40;s40;;s43;s43;;s46;s46;;s49;s49;;s52;s52;;s55;s55;;s58;s58;;s61;s61;/rC:-1.2446,-2.8377,1.1315;-1.9602,-2.1815,.9914;-.7956,-2.5645,1.9554;-.1404,-3.1542,-.1054;2.7007,-.0116,-3.9183;2.9566,-2.8999,2.848;2.929,-2.0131,-1.2314;2.0873,-2.4954,-1.137;.535,3.2545,-2.1131;.2378,2.3572,-2.3553;2.7657,-1.3383,-1.9174;1.5024,3.1436,-1.9776;2.4812,.1133,-2.9893;1.5157,.237,-2.9669;.475,-3.3745,-.8484;.5354,-4.335,-.8613;2.7129,-2.0242,3.164;2.7251,-1.4553,2.3585;.0629,-2.0072,3.4493;-.1869,-2.4199,4.2821;1.0505,-2.068,3.3951;-2.9741,1.655,-.07;-2.156,2.1673,.054;-3.0219,1.482,-1.0255;3.3403,2.054,.8821;2.5637,2.4167,1.3836;4.1224,2.312,1.3803;-.6776,3.3367,.2422;-1.0543,4.2181,.3333;-.2046,3.3433,-.6328;-2.9497,.7603,-2.7305;-3.196,-.1889,-2.6034;-3.3736,1.0437,-3.5467;-3.3851,.0705,3.4387;-3.8535,.8727,3.1855;-2.4379,.3076,3.3452;-.6984,.5886,3.0293;-.3721,-.301,3.284;-.6367,.5731,2.0605;-3.3657,-1.8548,-2.2578;-2.4469,-2.1106,-2.5067;-3.3694,-1.8517,-1.2937;-.008,.0482,.2215;-.4332,-.8126,.3115;.9278,-.1201,.4924;-.7979,-2.3254,-3.0273;-.5075,-1.4031,-2.9666;-.348,-2.7624,-2.2736;-.2435,.5697,-2.4563;-1.2029,.6714,-2.6479;-.186,.3922,-1.4901;3.1951,2.6646,-1.8209;3.073,1.7916,-2.2311;3.2799,2.4782,-.8657;1.1957,2.9402,2.1882;.5337,3.1262,1.486;.828,2.1778,2.6533;2.521,-.5143,.9569;2.7861,-1.0285,.155;2.959,.3644,.9128;-3.2638,-.9742,.8594;-3.4139,-.759,1.8011;-3.0337,-.1037,.4787; 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 4504 GEPOL Volume 2409.5767 GEPOL Surface-area 1834.2813 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! 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