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:.023,-2.9596,2.1015;.9421,-2.8234,1.7937;-.5351,-2.7622,1.3245;1.0229,3.5668,1.1739;1.4229,3.8344,-2.5822;3.0508,-2.3292,-1.8159;-.1566,3.0358,2.3712;.2903,2.2815,2.8478;-3.3615,-1.4185,2.8897;-2.4537,-1.2407,3.22;-.4108,3.6734,3.0462;-3.2587,-2.1842,2.3137;1.0901,3.1021,-2.0552;1.2607,3.3642,-1.1219;1.7,3.8063,.505;2.4276,3.1995,.6719;2.8227,-3.1744,-1.3636;1.9169,-3.3522,-1.6648;2.2409,.2023,1.1079;1.3833,.2027,.6203;2.4691,-.7502,1.1776;-.7737,-1.042,3.7141;-.4068,-1.7638,3.1308;-.7112,-1.3864,4.6115;-2.3484,.558,-3.0757;-1.455,.1902,-3.1543;-2.183,1.4667,-2.7385;2.5796,-2.5013,1.1752;3.3162,-2.8952,1.653;2.6858,-2.7808,.2241;.1067,-3.1588,-2.3417;.2003,-2.3291,-2.8262;-.2675,-3.7798,-2.9779;-3.9207,.4881,1.1346;-4.7656,.8899,1.358;-3.7395,-.195,1.8307;1.0855,.9967,3.4728;.4104,.2989,3.5931;1.5877,.7091,2.6804;-3.5455,-1.0307,-1.1727;-3.7659,-.4535,-.4176;-3.1262,-.4393,-1.8366;-.051,.1153,-.2977;-.5109,-.7465,-.1726;-.7085,.8111,-.0423;-1.7407,3.0314,-2.0495;-.7711,3.0718,-2.1537;-1.8512,2.7712,-1.114;-1.3875,-2.268,-.1874;-2.2292,-1.8745,-.5332;-.9424,-2.6666,-.9596;.529,-.0106,-2.917;.3365,.0667,-1.9499;.7321,.8904,-3.1913;3.2474,-.8296,-2.6672;3.5169,-.126,-2.0424;2.3122,-.621,-2.8431;3.6908,1.2871,-.9315;3.2158,.9136,-.156;3.0281,1.8387,-1.3638;-1.792,2.0074,.4845;-2.5763,1.5219,.8209;-1.3219,2.4061,1.2476; 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 2619.0511635484 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 2.945e-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 0.207 sec Total time needed 0.247 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:.023,-2.9596,2.1015;.9421,-2.8234,1.7937;-.5351,-2.7622,1.3245;1.0229,3.5668,1.1739;1.4229,3.8344,-2.5822;3.0508,-2.3292,-1.8159;-.1566,3.0358,2.3712;.2903,2.2815,2.8478;-3.3615,-1.4185,2.8897;-2.4537,-1.2407,3.22;-.4108,3.6734,3.0462;-3.2587,-2.1842,2.3137;1.0901,3.1021,-2.0552;1.2607,3.3642,-1.1219;1.7,3.8063,.505;2.4276,3.1995,.6719;2.8227,-3.1744,-1.3636;1.9169,-3.3522,-1.6648;2.2409,.2023,1.1079;1.3833,.2027,.6203;2.4691,-.7502,1.1776;-.7737,-1.042,3.7141;-.4068,-1.7638,3.1308;-.7112,-1.3864,4.6115;-2.3484,.558,-3.0757;-1.455,.1902,-3.1543;-2.183,1.4667,-2.7385;2.5796,-2.5013,1.1752;3.3162,-2.8952,1.653;2.6858,-2.7808,.2241;.1067,-3.1588,-2.3417;.2003,-2.3291,-2.8262;-.2675,-3.7798,-2.9779;-3.9207,.4881,1.1346;-4.7656,.8899,1.358;-3.7395,-.195,1.8307;1.0855,.9967,3.4728;.4104,.2989,3.5931;1.5877,.7091,2.6804;-3.5455,-1.0307,-1.1727;-3.7659,-.4535,-.4176;-3.1262,-.4393,-1.8366;-.051,.1153,-.2977;-.5109,-.7465,-.1726;-.7085,.8111,-.0423;-1.7407,3.0314,-2.0495;-.7711,3.0718,-2.1537;-1.8512,2.7712,-1.114;-1.3875,-2.268,-.1874;-2.2292,-1.8745,-.5332;-.9424,-2.6666,-.9596;.529,-.0106,-2.917;.3365,.0667,-1.9499;.7321,.8904,-3.1913;3.2474,-.8296,-2.6672;3.5169,-.126,-2.0424;2.3122,-.621,-2.8431;3.6908,1.2871,-.9315;3.2158,.9136,-.156;3.0281,1.8387,-1.3638;-1.792,2.0074,.4845;-2.5763,1.5219,.8209;-1.3219,2.4061,1.2476; 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 4473 GEPOL Volume 2394.8109 GEPOL Surface-area 1822.0701 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 1.5s) Overall time for CPCM initialization 1.7s -1602.09428749 2619.05116355 -4221.14545104 -7434.01314924 3212.86769821 -0.13404135 -3193.99502586 1591.90073837 2.00640338 104.999821321352 104.999821321352 209.999642642704 -105.226621674535 -9.404752397468 -114.631374072003 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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0.8072 1.6936 0.8004 0.7645 1.5950 0.8232 0.8302 1.6891 0.7644 0.8006 1.7355 0.7734 0.7536 1.6909 0.7635 0.7966 1.5978 0.8147 0.8156 1.5887 0.8155 0.8263 1.6512 0.8123 0.8080 1.5927 0.8248 0.8134 1.6389 0.8160 0.8050 1.6835 0.8023 0.7867 1.5946 0.8271 0.8225 1.6165 0.8120 0.8156 1.6515 0.8003 0.7998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6767 0.6849 0.1890 0.1346 0.1163 0.1402 0.6674 0.7723 0.6578 0.1639 0.6023 0.7609 0.1433 0.1951 0.6605 0.7691 0.1756 0.1470 0.6488 0.1251 0.1552 0.7667 0.7130 0.1896 0.6423 0.6608 0.1422 0.1476 0.1527 0.1431 0.6064 0.7636 0.1334 0.7218 0.6687 0.1559 0.1619 0.7623 0.6079 0.7322 0.7528 0.1267 0.7611 0.6186 0.1259 0.1462 0.6799 0.6727 0.6882 0.6687 0.1842 0.6424 0.6300 0.1589 0.1617 0.1696 0.6984 0.6850 0.1277 0.6256 0.6757 0.6340 0.7523 0.1194 0.6819 0.6994 0.1460 0.6619 0.7549 0.6479 0.6508 0 1 0 2 0 22 1 27 2 48 3 6 3 14 4 12 5 16 5 54 6 7 6 10 6 62 7 36 8 9 8 11 8 35 9 21 12 13 12 46 13 14 14 15 16 17 16 29 18 19 18 20 18 38 18 58 19 42 20 27 21 22 21 23 21 37 24 25 24 26 24 41 26 45 27 28 27 29 30 31 30 32 30 50 33 34 33 35 33 40 33 61 36 37 36 38 39 40 39 41 39 49 42 43 42 44 42 52 43 48 44 60 45 46 45 47 47 60 48 49 48 50 51 52 51 53 51 56 54 55 54 56 55 57 57 58 57 59 60 61 60 62 -0.031982189 -1601.916936454016 -0.44777 -0.21570 -0.66347 -0.00402 -0.37580 -0.37982 1.57102 0.65241 2.22342 2.35118 5.97623 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:.021,-2.9616,2.1011;.9408,-2.8258,1.7949;-.5345,-2.7609,1.3244;1.0262,3.5668,1.1753;1.4249,3.8342,-2.5839;3.0516,-2.3254,-1.8131;-.1562,3.0349,2.3721;.2896,2.2807,2.8496;-3.3627,-1.4171,2.892;-2.4551,-1.2401,3.2227;-.4111,3.6731,3.0459;-3.2599,-2.183,2.3173;1.0906,3.104,-2.0543;1.2615,3.3696,-1.1218;1.7004,3.8108,.5059;2.4316,3.207,.6697;2.8226,-3.1732,-1.3654;1.9163,-3.3475,-1.6669;2.2398,.2021,1.1071;1.382,.1992,.6188;2.4685,-.7505,1.1796;-.7751,-1.043,3.716;-.4098,-1.7658,3.1328;-.713,-1.3879,4.6132;-2.3528,.5589,-3.0803;-1.4599,.1905,-3.1588;-2.1878,1.4618,-2.727;2.5794,-2.5005,1.1758;3.3151,-2.8946,1.6551;2.6864,-2.7804,.2252;.1103,-3.1633,-2.3414;.1993,-2.3353,-2.8283;-.2667,-3.7842,-2.974;-3.9192,.4895,1.1339;-4.7642,.8914,1.3581;-3.7396,-.1944,1.8295;1.0862,.9947,3.4735;.4112,.2968,3.5966;1.5862,.7037,2.6814;-3.5485,-1.0312,-1.1743;-3.7686,-.4562,-.4173;-3.122,-.439,-1.8326;-.0499,.1148,-.2996;-.5138,-.7446,-.1734;-.7037,.8132,-.0466;-1.739,3.0325,-2.0508;-.7697,3.0738,-2.1541;-1.8497,2.7694,-1.1158;-1.3897,-2.2691,-.1899;-2.2306,-1.8745,-.5369;-.9424,-2.6678,-.9614;.53,-.0119,-2.9186;.3403,.0636,-1.951;.7302,.8909,-3.1912;3.2489,-.8286,-2.6673;3.5166,-.1247,-2.0419;2.314,-.6198,-2.8442;3.6913,1.2908,-.9335;3.2163,.9138,-.1598;3.0282,1.8422,-1.3651;-1.7905,2.0074,.4838;-2.5745,1.5213,.8203;-1.3211,2.405,1.2481; 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 2618.2520011079 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 0.040 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.112 sec Total time needed 0.153 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:.021,-2.9616,2.1011;.9408,-2.8258,1.7949;-.5345,-2.7609,1.3244;1.0262,3.5668,1.1753;1.4249,3.8342,-2.5839;3.0516,-2.3254,-1.8131;-.1562,3.0349,2.3721;.2896,2.2807,2.8496;-3.3627,-1.4171,2.892;-2.4551,-1.2401,3.2227;-.4111,3.6731,3.0459;-3.2599,-2.183,2.3173;1.0906,3.104,-2.0543;1.2615,3.3696,-1.1218;1.7004,3.8108,.5059;2.4316,3.207,.6697;2.8226,-3.1732,-1.3654;1.9163,-3.3475,-1.6669;2.2398,.2021,1.1071;1.382,.1992,.6188;2.4685,-.7505,1.1796;-.7751,-1.043,3.716;-.4098,-1.7658,3.1328;-.713,-1.3879,4.6132;-2.3528,.5589,-3.0803;-1.4599,.1905,-3.1588;-2.1878,1.4618,-2.727;2.5794,-2.5005,1.1758;3.3151,-2.8946,1.6551;2.6864,-2.7804,.2252;.1103,-3.1633,-2.3414;.1993,-2.3353,-2.8283;-.2667,-3.7842,-2.974;-3.9192,.4895,1.1339;-4.7642,.8914,1.3581;-3.7396,-.1944,1.8295;1.0862,.9947,3.4735;.4112,.2968,3.5966;1.5862,.7037,2.6814;-3.5485,-1.0312,-1.1743;-3.7686,-.4562,-.4173;-3.122,-.439,-1.8326;-.0499,.1148,-.2996;-.5138,-.7446,-.1734;-.7037,.8132,-.0466;-1.739,3.0325,-2.0508;-.7697,3.0738,-2.1541;-1.8497,2.7694,-1.1158;-1.3897,-2.2691,-.1899;-2.2306,-1.8745,-.5369;-.9424,-2.6678,-.9614;.53,-.0119,-2.9186;.3403,.0636,-1.951;.7302,.8909,-3.1912;3.2489,-.8286,-2.6673;3.5166,-.1247,-2.0419;2.314,-.6198,-2.8442;3.6913,1.2908,-.9335;3.2163,.9138,-.1598;3.0282,1.8422,-1.3651;-1.7905,2.0074,.4838;-2.5745,1.5213,.8203;-1.3211,2.405,1.2481; 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 4473 GEPOL Volume 2395.3612 GEPOL Surface-area 1822.9675 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 1.5s) Overall time for CPCM initialization 1.6s -1602.09421231 2618.25200111 -4220.34621341 -7432.37709850 3212.03088509 -0.13458673 -3193.99787719 1591.90366488 2.00640148 104.999827616116 104.999827616116 209.999655232232 -105.226649749145 -9.404522301979 -114.631172051124 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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0.7226 0.6690 0.1558 0.1616 0.7622 0.6083 0.7324 0.7527 0.1264 0.7611 0.6188 0.1259 0.1463 0.6801 0.6728 0.6884 0.6689 0.1842 0.6426 0.6303 0.1585 0.1615 0.1691 0.6985 0.6849 0.1277 0.6257 0.6761 0.6345 0.7525 0.1197 0.6819 0.6994 0.1459 0.6623 0.7547 0.6480 0.6509 0 1 0 2 0 22 1 27 2 48 3 6 3 14 4 12 5 16 5 54 6 7 6 10 6 62 7 36 8 9 8 11 8 35 9 21 12 13 12 46 13 14 14 15 16 17 16 29 18 19 18 20 18 38 18 58 19 42 20 27 21 22 21 23 21 37 24 25 24 26 24 41 26 45 27 28 27 29 30 31 30 32 30 50 33 34 33 35 33 40 33 61 36 37 36 38 39 40 39 41 39 49 42 43 42 44 42 52 43 48 44 60 45 46 45 47 47 60 48 49 48 50 51 52 51 53 51 56 54 55 54 56 55 57 57 58 57 59 60 61 60 62 -0.031962692 -1601.917023806266 -0.44553 -0.21826 -0.66379 -0.01401 -0.37589 -0.38990 1.59949 0.65166 2.25115 2.37914 6.04729 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:.0175,-2.9652,2.1019;.9378,-2.8296,1.7971;-.535,-2.7634,1.3249;1.0309,3.5714,1.1756;1.4281,3.8379,-2.584;3.0533,-2.3216,-1.8148;-.1536,3.0324,2.3744;.2919,2.2791,2.853;-3.3661,-1.4147,2.8971;-2.4588,-1.2389,3.2283;-.4106,3.671,3.0466;-3.2634,-2.1806,2.3236;1.0919,3.1085,-2.0535;1.2634,3.3753,-1.1211;1.7031,3.8208,.5071;2.4377,3.2198,.6676;2.822,-3.1688,-1.3664;1.9161,-3.3418,-1.6702;2.2382,.2015,1.1069;1.3814,.197,.6152;2.4666,-.7517,1.1793;-.7787,-1.0462,3.7207;-.4141,-1.7682,3.1362;-.7159,-1.3933,4.6171;-2.3586,.557,-3.0781;-1.4683,.1854,-3.1658;-2.186,1.4621,-2.736;2.5785,-2.4993,1.1787;3.3136,-2.8935,1.6587;2.6857,-2.7785,.2284;.1155,-3.1724,-2.3402;.2,-2.3474,-2.8316;-.2624,-3.7951,-2.9685;-3.9164,.4925,1.1338;-4.7616,.894,1.3591;-3.7376,-.1906,1.8302;1.0868,.9887,3.4771;.41,.2917,3.5985;1.5837,.6977,2.6835;-3.5534,-1.0336,-1.1714;-3.7719,-.4571,-.4154;-3.1336,-.4411,-1.8329;-.0468,.1133,-.3033;-.5099,-.7464,-.1779;-.7002,.8095,-.0493;-1.7372,3.0327,-2.0502;-.7683,3.0766,-2.1542;-1.8457,2.7699,-1.1148;-1.3919,-2.2702,-.194;-2.2325,-1.8752,-.541;-.9439,-2.6705,-.9645;.5332,-.0137,-2.9227;.3388,.0625,-1.9564;.7284,.8911,-3.1939;3.2516,-.8259,-2.6669;3.5179,-.12,-2.0429;2.317,-.6169,-2.8448;3.691,1.2966,-.936;3.2153,.92,-.163;3.0289,1.8491,-1.368;-1.787,2.0077,.4832;-2.5717,1.5222,.8198;-1.3184,2.4033,1.2492; 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 2616.8698683332 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 2.959e-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 0.321 sec Total time needed 0.361 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:.0175,-2.9652,2.1019;.9378,-2.8296,1.7971;-.535,-2.7634,1.3249;1.0309,3.5714,1.1756;1.4281,3.8379,-2.584;3.0533,-2.3216,-1.8148;-.1536,3.0324,2.3744;.2919,2.2791,2.853;-3.3661,-1.4147,2.8971;-2.4588,-1.2389,3.2283;-.4106,3.671,3.0466;-3.2634,-2.1806,2.3236;1.0919,3.1085,-2.0535;1.2634,3.3753,-1.1211;1.7031,3.8208,.5071;2.4377,3.2198,.6676;2.822,-3.1688,-1.3664;1.9161,-3.3418,-1.6702;2.2382,.2015,1.1069;1.3814,.197,.6152;2.4666,-.7517,1.1793;-.7787,-1.0462,3.7207;-.4141,-1.7682,3.1362;-.7159,-1.3933,4.6171;-2.3586,.557,-3.0781;-1.4683,.1854,-3.1658;-2.186,1.4621,-2.736;2.5785,-2.4993,1.1787;3.3136,-2.8935,1.6587;2.6857,-2.7785,.2284;.1155,-3.1724,-2.3402;.2,-2.3474,-2.8316;-.2624,-3.7951,-2.9685;-3.9164,.4925,1.1338;-4.7616,.894,1.3591;-3.7376,-.1906,1.8302;1.0868,.9887,3.4771;.41,.2917,3.5985;1.5837,.6977,2.6835;-3.5534,-1.0336,-1.1714;-3.7719,-.4571,-.4154;-3.1336,-.4411,-1.8329;-.0468,.1133,-.3033;-.5099,-.7464,-.1779;-.7002,.8095,-.0493;-1.7372,3.0327,-2.0502;-.7683,3.0766,-2.1542;-1.8457,2.7699,-1.1148;-1.3919,-2.2702,-.194;-2.2325,-1.8752,-.541;-.9439,-2.6705,-.9645;.5332,-.0137,-2.9227;.3388,.0625,-1.9564;.7284,.8911,-3.1939;3.2516,-.8259,-2.6669;3.5179,-.12,-2.0429;2.317,-.6169,-2.8448;3.691,1.2966,-.936;3.2153,.92,-.163;3.0289,1.8491,-1.368;-1.787,2.0077,.4832;-2.5717,1.5222,.8198;-1.3184,2.4033,1.2492; 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 4473 GEPOL Volume 2395.8885 GEPOL Surface-area 1824.2366 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 1.8s) Overall time for CPCM initialization 1.9s -1602.09395778 2616.86986833 -4218.96382611 -7429.65110871 3210.68728260 -0.13459041 -3194.00418352 1591.91022574 2.00639718 104.999836368246 104.999836368246 209.999672736491 -105.227251578964 -9.404190938085 -114.631442517049 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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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 2615.7406756009 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 2.965e-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 0.057 sec Total time needed 0.098 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:.0151,-2.9679,2.103;.9351,-2.8311,1.7985;-.5373,-2.7659,1.3258;1.0343,3.5768,1.1756;1.4297,3.841,-2.584;3.0529,-2.3173,-1.8152;-.1508,3.0308,2.3756;.2923,2.2763,2.8539;-3.369,-1.4126,2.901;-2.4615,-1.2379,3.2324;-.4092,3.6686,3.048;-3.267,-2.1792,2.328;1.0947,3.1117,-2.0529;1.265,3.3804,-1.1208;1.706,3.8282,.5075;2.4416,3.2283,.667;2.8228,-3.1649,-1.3668;1.9169,-3.3392,-1.6709;2.2372,.201,1.1059;1.3808,.1962,.6132;2.4655,-.7522,1.1783;-.7807,-1.0491,3.7241;-.4168,-1.7709,3.1397;-.7182,-1.3967,4.6204;-2.3629,.5571,-3.0815;-1.4733,.1837,-3.1653;-2.1903,1.4599,-2.7337;2.5772,-2.4991,1.1806;3.3125,-2.8926,1.6607;2.6849,-2.7772,.2304;.1183,-3.1786,-2.3388;.201,-2.3552,-2.8335;-.258,-3.8048,-2.9655;-3.9142,.4941,1.1337;-4.7588,.8967,1.3591;-3.7365,-.188,1.8311;1.0869,.9842,3.4791;.4102,.2872,3.6006;1.5824,.6944,2.6841;-3.5572,-1.0349,-1.1717;-3.7745,-.4584,-.4152;-3.1371,-.4425,-1.833;-.0452,.1105,-.3068;-.5093,-.7484,-.1811;-.6973,.8077,-.0524;-1.735,3.0324,-2.0507;-.766,3.0753,-2.1547;-1.8435,2.7702,-1.1152;-1.394,-2.2711,-.1965;-2.2349,-1.8764,-.543;-.946,-2.6721,-.9664;.5343,-.0141,-2.9277;.3406,.0595,-1.9611;.728,.8917,-3.1961;3.2533,-.8225,-2.6674;3.5191,-.1159,-2.044;2.3185,-.6138,-2.8457;3.6899,1.3015,-.9375;3.2153,.9239,-.1645;3.0268,1.8532,-1.3689;-1.7844,2.0084,.4823;-2.5687,1.5226,.8195;-1.3155,2.4034,1.2484; 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 4475 GEPOL Volume 2396.5630 GEPOL Surface-area 1825.3801 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! 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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:.0112,-2.9714,2.1047;.9309,-2.8338,1.8005;-.5416,-2.7684,1.3276;1.0394,3.5842,1.1764;1.4341,3.8444,-2.5839;3.0536,-2.3111,-1.8136;-.1469,3.0285,2.3767;.2962,2.2744,2.8549;-3.3731,-1.4099,2.9061;-2.4654,-1.2369,3.2383;-.4067,3.6656,3.0495;-3.2719,-2.1773,2.3332;1.0975,3.1168,-2.0518;1.2679,3.3869,-1.1206;1.7096,3.8382,.5078;2.4469,3.2405,.6663;2.8242,-3.1597,-1.3669;1.9182,-3.3346,-1.6708;2.2357,.2012,1.104;1.3795,.1949,.6116;2.4648,-.7516,1.1777;-.7833,-1.0534,3.7294;-.4205,-1.7746,3.1443;-.7207,-1.4019,4.6253;-2.368,.5563,-3.0808;-1.4793,.1827,-3.1718;-2.193,1.4589,-2.7339;2.5747,-2.4989,1.1826;3.3102,-2.8918,1.663;2.6839,-2.7753,.2324;.1216,-3.1879,-2.3373;.203,-2.3647,-2.8334;-.2541,-3.8166,-2.9634;-3.9111,.4964,1.1348;-4.7551,.9004,1.3593;-3.7358,-.1856,1.8326;1.0866,.9779,3.4807;.4092,.2823,3.6037;1.5815,.6874,2.6852;-3.5624,-1.0372,-1.1709;-3.7785,-.4613,-.4134;-3.1393,-.4448,-1.8303;-.0442,.106,-.3121;-.5104,-.7518,-.1859;-.6947,.8051,-.0573;-1.7328,3.0318,-2.0517;-.7637,3.0774,-2.1555;-1.8408,2.7678,-1.1166;-1.3964,-2.2734,-.1992;-2.2374,-1.8792,-.546;-.9484,-2.6762,-.9676;.5358,-.015,-2.9348;.3418,.0581,-1.9683;.7272,.891,-3.2029;3.2553,-.8169,-2.6684;3.52,-.1103,-2.0446;2.3205,-.6086,-2.8485;3.6881,1.3082,-.9383;3.2139,.929,-.1664;3.0246,1.8598,-1.3694;-1.7801,2.0086,.4811;-2.5648,1.5238,.8184;-1.3104,2.4026,1.2471; 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 2614.3240440436 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 2.973e-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 0.101 sec Total time needed 0.142 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:.0112,-2.9714,2.1047;.9309,-2.8338,1.8005;-.5416,-2.7684,1.3276;1.0394,3.5842,1.1764;1.4341,3.8444,-2.5839;3.0536,-2.3111,-1.8136;-.1469,3.0285,2.3767;.2962,2.2744,2.8549;-3.3731,-1.4099,2.9061;-2.4654,-1.2369,3.2383;-.4067,3.6656,3.0495;-3.2719,-2.1773,2.3332;1.0975,3.1168,-2.0518;1.2679,3.3869,-1.1206;1.7096,3.8382,.5078;2.4469,3.2405,.6663;2.8242,-3.1597,-1.3669;1.9182,-3.3346,-1.6708;2.2357,.2012,1.104;1.3795,.1949,.6116;2.4648,-.7516,1.1777;-.7833,-1.0534,3.7294;-.4205,-1.7746,3.1443;-.7207,-1.4019,4.6253;-2.368,.5563,-3.0808;-1.4793,.1827,-3.1718;-2.193,1.4589,-2.7339;2.5747,-2.4989,1.1826;3.3102,-2.8918,1.663;2.6839,-2.7753,.2324;.1216,-3.1879,-2.3373;.203,-2.3647,-2.8334;-.2541,-3.8166,-2.9634;-3.9111,.4964,1.1348;-4.7551,.9004,1.3593;-3.7358,-.1856,1.8326;1.0866,.9779,3.4807;.4092,.2823,3.6037;1.5815,.6874,2.6852;-3.5624,-1.0372,-1.1709;-3.7785,-.4613,-.4134;-3.1393,-.4448,-1.8303;-.0442,.106,-.3121;-.5104,-.7518,-.1859;-.6947,.8051,-.0573;-1.7328,3.0318,-2.0517;-.7637,3.0774,-2.1555;-1.8408,2.7678,-1.1166;-1.3964,-2.2734,-.1992;-2.2374,-1.8792,-.546;-.9484,-2.6762,-.9676;.5358,-.015,-2.9348;.3418,.0581,-1.9683;.7272,.891,-3.2029;3.2553,-.8169,-2.6684;3.52,-.1103,-2.0446;2.3205,-.6086,-2.8485;3.6881,1.3082,-.9383;3.2139,.929,-.1664;3.0246,1.8598,-1.3694;-1.7801,2.0086,.4811;-2.5648,1.5238,.8184;-1.3104,2.4026,1.2471; 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 4483 GEPOL Volume 2397.2329 GEPOL Surface-area 1826.8174 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 1.4s) Overall time for CPCM initialization 1.6s -1602.09356971 2614.32404404 -4216.41761376 -7424.57005035 3208.15243659 -0.13499519 -3193.99366683 1591.90009712 2.00640334 104.999855589232 104.999855589232 209.999711178464 -105.225763458058 -9.403441789913 -114.629205247971 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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0.8076 1.6945 0.8007 0.7643 1.5970 0.8226 0.8301 1.6899 0.7642 0.8013 1.7378 0.7724 0.7532 1.6919 0.7633 0.7970 1.5971 0.8149 0.8164 1.5901 0.8155 0.8261 1.6527 0.8124 0.8081 1.5915 0.8249 0.8134 1.6382 0.8162 0.8053 1.6814 0.8026 0.7869 1.5947 0.8270 0.8231 1.6171 0.8129 0.8159 1.6507 0.8004 0.8003 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.6783 0.6872 0.1872 0.1333 0.1147 0.1380 0.6699 0.7722 0.6580 0.1642 0.6047 0.7611 0.1433 0.1936 0.6610 0.7695 0.1747 0.1466 0.6497 0.1246 0.1545 0.7668 0.7109 0.1882 0.1016 0.6423 0.6609 0.1428 0.1461 0.1532 0.1436 0.6085 0.7635 0.1329 0.7255 0.6701 0.1543 0.1603 0.7621 0.6099 0.7338 0.7525 0.1253 0.7612 0.6200 0.1256 0.1462 0.6809 0.6730 0.6888 0.6701 0.1841 0.6432 0.6321 0.1575 0.1613 0.1676 0.6992 0.6847 0.1281 0.6260 0.6774 0.6360 0.7540 0.1209 0.6822 0.6988 0.1457 0.6642 0.7538 0.6483 0.6514 0 1 0 2 0 22 1 27 2 48 3 6 3 14 4 12 5 16 5 54 6 7 6 10 6 62 7 36 8 9 8 11 8 35 9 21 12 13 12 46 13 14 14 15 16 17 16 29 17 30 18 19 18 20 18 38 18 58 19 42 20 27 21 22 21 23 21 37 24 25 24 26 24 41 26 45 27 28 27 29 30 31 30 32 30 50 33 34 33 35 33 40 33 61 36 37 36 38 39 40 39 41 39 49 42 43 42 44 42 52 43 48 44 60 45 46 45 47 47 60 48 49 48 50 51 52 51 53 51 56 54 55 54 56 55 57 57 58 57 59 60 61 60 62 -0.031834826 -1601.917098829459 -0.45725 -0.23442 -0.69167 -0.02639 -0.37840 -0.40479 1.57410 0.64586 2.21996 2.36018 5.99911 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:.0008,-2.9792,2.1082;.9205,-2.8395,1.8058;-.5517,-2.7742,1.3308;1.0515,3.597,1.1783;1.4417,3.8515,-2.5854;3.0562,-2.2978,-1.8109;-.1357,3.0236,2.3786;.3003,2.2663,2.8568;-3.3822,-1.4037,2.9174;-2.4738,-1.2365,3.2515;-.4002,3.6574,3.053;-3.2846,-2.1732,2.3459;1.1064,3.1274,-2.0485;1.2742,3.4056,-1.1196;1.7176,3.8619,.5103;2.4604,3.27,.6638;2.8273,-3.1467,-1.3651;1.9225,-3.3252,-1.6712;2.2314,.2024,1.1004;1.3774,.1934,.6049;2.4627,-.7494,1.1766;-.7892,-1.0635,3.7422;-.4302,-1.7836,3.1546;-.7264,-1.4145,4.6371;-2.378,.5558,-3.0819;-1.4924,.1765,-3.1763;-2.1967,1.456,-2.7325;2.5678,-2.4986,1.1879;3.3044,-2.8899,1.6681;2.681,-2.7702,.2371;.1283,-3.2063,-2.3341;.2032,-2.3864,-2.8378;-.2417,-3.8457,-2.9545;-3.9038,.501,1.137;-4.7461,.9094,1.3597;-3.7327,-.1792,1.8372;1.087,.9638,3.4842;.4084,.2704,3.6101;1.5785,.675,2.6856;-3.5713,-1.0418,-1.1684;-3.7832,-.4654,-.41;-3.1538,-.4494,-1.8311;-.0439,.0962,-.3261;-.5124,-.7603,-.1983;-.6915,.7977,-.0688;-1.7262,3.0298,-2.054;-.7574,3.0771,-2.1597;-1.8324,2.7662,-1.1186;-1.4011,-2.2786,-.2035;-2.2423,-1.8858,-.5506;-.9542,-2.6865,-.9689;.54,-.0159,-2.9519;.3437,.0529,-1.986;.7226,.892,-3.2183;3.2591,-.8029,-2.6702;3.5212,-.094,-2.0482;2.3246,-.5968,-2.8556;3.6835,1.3243,-.9384;3.2105,.9399,-.1688;3.0178,1.8738,-1.3692;-1.7692,2.0085,.4783;-2.5543,1.525,.8159;-1.2968,2.4,1.2437; 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 2611.3797128714 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 2.986e-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 0.118 sec Total time needed 0.158 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:.0008,-2.9792,2.1082;.9205,-2.8395,1.8058;-.5517,-2.7742,1.3308;1.0515,3.597,1.1783;1.4417,3.8515,-2.5854;3.0562,-2.2978,-1.8109;-.1357,3.0236,2.3786;.3003,2.2663,2.8568;-3.3822,-1.4037,2.9174;-2.4738,-1.2365,3.2515;-.4002,3.6574,3.053;-3.2846,-2.1732,2.3459;1.1064,3.1274,-2.0485;1.2742,3.4056,-1.1196;1.7176,3.8619,.5103;2.4604,3.27,.6638;2.8273,-3.1467,-1.3651;1.9225,-3.3252,-1.6712;2.2314,.2024,1.1004;1.3774,.1934,.6049;2.4627,-.7494,1.1766;-.7892,-1.0635,3.7422;-.4302,-1.7836,3.1546;-.7264,-1.4145,4.6371;-2.378,.5558,-3.0819;-1.4924,.1765,-3.1763;-2.1967,1.456,-2.7325;2.5678,-2.4986,1.1879;3.3044,-2.8899,1.6681;2.681,-2.7702,.2371;.1283,-3.2063,-2.3341;.2032,-2.3864,-2.8378;-.2417,-3.8457,-2.9545;-3.9038,.501,1.137;-4.7461,.9094,1.3597;-3.7327,-.1792,1.8372;1.087,.9638,3.4842;.4084,.2704,3.6101;1.5785,.675,2.6856;-3.5713,-1.0418,-1.1684;-3.7832,-.4654,-.41;-3.1538,-.4494,-1.8311;-.0439,.0962,-.3261;-.5124,-.7603,-.1983;-.6915,.7977,-.0688;-1.7262,3.0298,-2.054;-.7574,3.0771,-2.1597;-1.8324,2.7662,-1.1186;-1.4011,-2.2786,-.2035;-2.2423,-1.8858,-.5506;-.9542,-2.6865,-.9689;.54,-.0159,-2.9519;.3437,.0529,-1.986;.7226,.892,-3.2183;3.2591,-.8029,-2.6702;3.5212,-.094,-2.0482;2.3246,-.5968,-2.8556;3.6835,1.3243,-.9384;3.2105,.9399,-.1688;3.0178,1.8738,-1.3692;-1.7692,2.0085,.4783;-2.5543,1.525,.8159;-1.2968,2.4,1.2437; 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 4481 GEPOL Volume 2398.5562 GEPOL Surface-area 1829.7228 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 1.4s) Overall time for CPCM initialization 1.6s -1602.09303867 2611.37971287 -4213.47275154 -7418.73563805 3205.26288650 -0.13512964 -3193.98674823 1591.89370956 2.00640704 104.999887653221 104.999887653221 209.999775306442 -105.224749883775 -9.402623023780 -114.627372907555 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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0.1436 0.6096 0.7635 0.1324 0.7275 0.6704 0.1532 0.1598 0.7622 0.6106 0.7348 0.7523 0.1242 0.7613 0.6205 0.1253 0.1459 0.6815 0.6727 0.6892 0.6712 0.1836 0.6431 0.6331 0.1567 0.1615 0.1667 0.6999 0.6843 0.1283 0.6266 0.6786 0.6371 0.7551 0.1220 0.6826 0.6982 0.1453 0.6653 0.7528 0.6487 0.6516 0 1 0 2 0 22 1 27 2 48 3 6 3 14 4 12 5 16 5 54 6 7 6 10 6 62 7 36 8 9 8 11 8 35 9 21 12 13 12 46 13 14 14 15 16 17 16 29 17 30 18 19 18 20 18 38 18 58 19 42 20 27 21 22 21 23 21 37 24 25 24 26 24 41 26 45 27 28 27 29 30 31 30 32 30 50 33 34 33 35 33 40 33 61 36 37 36 38 39 40 39 41 39 49 42 43 42 44 42 52 43 48 44 60 45 46 45 47 47 60 48 49 48 50 51 52 51 53 51 56 54 55 54 56 55 57 57 58 57 59 60 61 60 62 -0.031737746 -1601.917070303984 -0.47302 -0.24750 -0.72052 -0.05421 -0.38252 -0.43673 1.55781 0.64205 2.19986 2.35569 5.98768 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:-.0043,-2.9818,2.1089;.9155,-2.8409,1.8072;-.5563,-2.7761,1.3316;1.0563,3.6005,1.1796;1.4454,3.8525,-2.5868;3.0559,-2.291,-1.8094;-.13,3.0214,2.3785;.3042,2.2634,2.8571;-3.3852,-1.4009,2.9216;-2.4764,-1.2373,3.256;-.3987,3.6526,3.0536;-3.2905,-2.1717,2.3516;1.1104,3.1304,-2.0467;1.276,3.4135,-1.1189;1.7198,3.872,.5118;2.4665,3.2839,.6623;2.8292,-3.1402,-1.3635;1.9256,-3.3227,-1.671;2.2293,.2029,1.0988;1.3764,.1922,.6016;2.4618,-.7484,1.1763;-.7915,-1.0679,3.7477;-.4345,-1.7876,3.1586;-.7289,-1.4204,4.642;-2.3814,.5557,-3.0817;-1.4975,.1736,-3.1799;-2.1957,1.4554,-2.7331;2.5643,-2.4991,1.1903;3.3016,-2.8894,1.6701;2.6796,-2.768,.2389;.1299,-3.2119,-2.3324;.1999,-2.3948,-2.8408;-.2336,-3.8575,-2.9494;-3.9003,.5022,1.1379;-4.7412,.9145,1.3591;-3.7319,-.177,1.8398;1.0874,.9579,3.4848;.4079,.2657,3.6112;1.5761,.6711,2.684;-3.5745,-1.0429,-1.1678;-3.7833,-.4672,-.4082;-3.1547,-.4508,-1.8291;-.0446,.0928,-.333;-.5139,-.7632,-.2043;-.6903,.7949,-.0737;-1.7231,3.028,-2.055;-.7546,3.0768,-2.1613;-1.8282,2.7656,-1.1191;-1.4032,-2.2803,-.2037;-2.2449,-1.8888,-.5507;-.9573,-2.6911,-.9682;.5415,-.0164,-2.959;.3438,.0496,-1.9934;.7177,.8932,-3.2247;3.2604,-.7959,-2.6713;3.52,-.0867,-2.0487;2.326,-.5918,-2.8591;3.6807,1.3315,-.9373;3.2087,.9444,-.1684;3.0132,1.8794,-1.3675;-1.7638,2.0071,.4772;-2.549,1.5243,.8155;-1.29,2.3981,1.242; 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 2610.5830988076 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 2.989e-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 0.126 sec Total time needed 0.167 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:-.0043,-2.9818,2.1089;.9155,-2.8409,1.8072;-.5563,-2.7761,1.3316;1.0563,3.6005,1.1796;1.4454,3.8525,-2.5868;3.0559,-2.291,-1.8094;-.13,3.0214,2.3785;.3042,2.2634,2.8571;-3.3852,-1.4009,2.9216;-2.4764,-1.2373,3.256;-.3987,3.6526,3.0536;-3.2905,-2.1717,2.3516;1.1104,3.1304,-2.0467;1.276,3.4135,-1.1189;1.7198,3.872,.5118;2.4665,3.2839,.6623;2.8292,-3.1402,-1.3635;1.9256,-3.3227,-1.671;2.2293,.2029,1.0988;1.3764,.1922,.6016;2.4618,-.7484,1.1763;-.7915,-1.0679,3.7477;-.4345,-1.7876,3.1586;-.7289,-1.4204,4.642;-2.3814,.5557,-3.0817;-1.4975,.1736,-3.1799;-2.1957,1.4554,-2.7331;2.5643,-2.4991,1.1903;3.3016,-2.8894,1.6701;2.6796,-2.768,.2389;.1299,-3.2119,-2.3324;.1999,-2.3948,-2.8408;-.2336,-3.8575,-2.9494;-3.9003,.5022,1.1379;-4.7412,.9145,1.3591;-3.7319,-.177,1.8398;1.0874,.9579,3.4848;.4079,.2657,3.6112;1.5761,.6711,2.684;-3.5745,-1.0429,-1.1678;-3.7833,-.4672,-.4082;-3.1547,-.4508,-1.8291;-.0446,.0928,-.333;-.5139,-.7632,-.2043;-.6903,.7949,-.0737;-1.7231,3.028,-2.055;-.7546,3.0768,-2.1613;-1.8282,2.7656,-1.1191;-1.4032,-2.2803,-.2037;-2.2449,-1.8888,-.5507;-.9573,-2.6911,-.9682;.5415,-.0164,-2.959;.3438,.0496,-1.9934;.7177,.8932,-3.2247;3.2604,-.7959,-2.6713;3.52,-.0867,-2.0487;2.326,-.5918,-2.8591;3.6807,1.3315,-.9373;3.2087,.9444,-.1684;3.0132,1.8794,-1.3675;-1.7638,2.0071,.4772;-2.549,1.5243,.8155;-1.29,2.3981,1.242; 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 4483 GEPOL Volume 2398.8011 GEPOL Surface-area 1830.4391 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! 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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:-.0043,-2.9818,2.1089;.9155,-2.8409,1.8072;-.5563,-2.7761,1.3316;1.0563,3.6005,1.1796;1.4454,3.8525,-2.5868;3.0559,-2.291,-1.8094;-.13,3.0214,2.3785;.3042,2.2634,2.8571;-3.3852,-1.4009,2.9216;-2.4764,-1.2373,3.256;-.3987,3.6526,3.0536;-3.2905,-2.1717,2.3516;1.1104,3.1304,-2.0467;1.276,3.4135,-1.1189;1.7198,3.872,.5118;2.4665,3.2839,.6623;2.8292,-3.1402,-1.3635;1.9256,-3.3227,-1.671;2.2293,.2029,1.0988;1.3764,.1922,.6016;2.4618,-.7484,1.1763;-.7915,-1.0679,3.7477;-.4345,-1.7876,3.1586;-.7289,-1.4204,4.642;-2.3814,.5557,-3.0817;-1.4975,.1736,-3.1799;-2.1957,1.4554,-2.7331;2.5643,-2.4991,1.1903;3.3016,-2.8894,1.6701;2.6796,-2.768,.2389;.1299,-3.2119,-2.3324;.1999,-2.3948,-2.8408;-.2336,-3.8575,-2.9494;-3.9003,.5022,1.1379;-4.7412,.9145,1.3591;-3.7319,-.177,1.8398;1.0874,.9579,3.4848;.4079,.2657,3.6112;1.5761,.6711,2.684;-3.5745,-1.0429,-1.1678;-3.7833,-.4672,-.4082;-3.1547,-.4508,-1.8291;-.0446,.0928,-.333;-.5139,-.7632,-.2043;-.6903,.7949,-.0737;-1.7231,3.028,-2.055;-.7546,3.0768,-2.1613;-1.8282,2.7656,-1.1191;-1.4032,-2.2803,-.2037;-2.2449,-1.8888,-.5507;-.9573,-2.6911,-.9682;.5415,-.0164,-2.959;.3438,.0496,-1.9934;.7177,.8932,-3.2247;3.2604,-.7959,-2.6713;3.52,-.0867,-2.0487;2.326,-.5918,-2.8591;3.6807,1.3315,-.9373;3.2087,.9444,-.1684;3.0132,1.8794,-1.3675;-1.7638,2.0071,.4772;-2.549,1.5243,.8155;-1.29,2.3981,1.242; 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 2610.5830988076 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 2.989e-02 Time for diagonalization 0.041 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.397 sec Total time needed 0.439 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:-.0043,-2.9818,2.1089;.9155,-2.8409,1.8072;-.5563,-2.7761,1.3316;1.0563,3.6005,1.1796;1.4454,3.8525,-2.5868;3.0559,-2.291,-1.8094;-.13,3.0214,2.3785;.3042,2.2634,2.8571;-3.3852,-1.4009,2.9216;-2.4764,-1.2373,3.256;-.3987,3.6526,3.0536;-3.2905,-2.1717,2.3516;1.1104,3.1304,-2.0467;1.276,3.4135,-1.1189;1.7198,3.872,.5118;2.4665,3.2839,.6623;2.8292,-3.1402,-1.3635;1.9256,-3.3227,-1.671;2.2293,.2029,1.0988;1.3764,.1922,.6016;2.4618,-.7484,1.1763;-.7915,-1.0679,3.7477;-.4345,-1.7876,3.1586;-.7289,-1.4204,4.642;-2.3814,.5557,-3.0817;-1.4975,.1736,-3.1799;-2.1957,1.4554,-2.7331;2.5643,-2.4991,1.1903;3.3016,-2.8894,1.6701;2.6796,-2.768,.2389;.1299,-3.2119,-2.3324;.1999,-2.3948,-2.8408;-.2336,-3.8575,-2.9494;-3.9003,.5022,1.1379;-4.7412,.9145,1.3591;-3.7319,-.177,1.8398;1.0874,.9579,3.4848;.4079,.2657,3.6112;1.5761,.6711,2.684;-3.5745,-1.0429,-1.1678;-3.7833,-.4672,-.4082;-3.1547,-.4508,-1.8291;-.0446,.0928,-.333;-.5139,-.7632,-.2043;-.6903,.7949,-.0737;-1.7231,3.028,-2.055;-.7546,3.0768,-2.1613;-1.8282,2.7656,-1.1191;-1.4032,-2.2803,-.2037;-2.2449,-1.8888,-.5507;-.9573,-2.6911,-.9682;.5415,-.0164,-2.959;.3438,.0496,-1.9934;.7177,.8932,-3.2247;3.2604,-.7959,-2.6713;3.52,-.0867,-2.0487;2.326,-.5918,-2.8591;3.6807,1.3315,-.9373;3.2087,.9444,-.1684;3.0132,1.8794,-1.3675;-1.7638,2.0071,.4772;-2.549,1.5243,.8155;-1.29,2.3981,1.242; 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 4483 GEPOL Volume 2398.8011 GEPOL Surface-area 1830.4391 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 1.5s) Overall time for CPCM initialization 1.6s -1602.09290269 2610.58309881 -4212.67600150 -7417.16169163 3204.48569013 -0.13520502 -3193.98754393 1591.89464124 2.00640637 104.999904359832 104.999904359832 209.999808719665 -105.224877807861 -9.402454382878 -114.627332190739 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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