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 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:2.5368,1.3709,-2.7728;-2.3641,2.398,2.4984;-1.4098,-.829,-2.0604;-1.9377,-1.5605,-.6313;-2.2348,-2.4703,-.7368;-1.1584,-.7906,3.4592;-1.514,.0715,3.1812;-2.659,-1.0937,-.1269;-.5725,-1.0336,2.7223;-2.1559,1.5379,2.1217;-1.3329,1.6599,1.5936;-.997,-.3723,-2.8301;-1.6336,-.4322,-3.5489;-.057,2.0662,-1.9017;.8615,1.9668,-2.2129;-.4973,1.2656,-2.248;-3.7748,-.353,.846;-3.2876,.3951,1.2395;-3.7808,-1.0225,1.5628;2.7046,2.1995,1.4346;2.8532,1.7433,2.2685;1.7681,2.0008,1.2087;1.6663,-1.1629,-3.1405;1.9209,-1.4573,-2.2462;.711,-.9715,-3.0752;3.8932,.6012,-.4521;3.5381,.9561,-1.2886;3.5015,1.1752,.2422;.2292,-1.166,1.0108;1.0506,-1.4171,.5342;-.5134,-1.395,.4145;-3.4583,-2.1795,2.8972;-4.076,-1.9319,3.5921;-2.615,-1.7448,3.1518;2.4576,-1.6396,-.469;3.0318,-.8306,-.4045;3.0257,-2.3857,-.2528;.1588,1.5405,.738;.0631,1.7383,-.2265;2.9415,1.7269,-3.5698;.2258,.5583,.8013;2.261,.4494,-2.9994; 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 994 RIJ-ON(X) (HFX calculated with O(N)) on functions 994 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 140 Dim 266 ENuc 1274.9074935805 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 3.070e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.026 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" 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:2.5368,1.3709,-2.7728;-2.3641,2.398,2.4984;-1.4098,-.829,-2.0604;-1.9377,-1.5605,-.6313;-2.2348,-2.4703,-.7368;-1.1584,-.7906,3.4592;-1.514,.0715,3.1812;-2.659,-1.0937,-.1269;-.5725,-1.0336,2.7223;-2.1559,1.5379,2.1217;-1.3329,1.6599,1.5936;-.997,-.3723,-2.8301;-1.6336,-.4322,-3.5489;-.057,2.0662,-1.9017;.8615,1.9668,-2.2129;-.4973,1.2656,-2.248;-3.7748,-.353,.846;-3.2876,.3951,1.2395;-3.7808,-1.0225,1.5628;2.7046,2.1995,1.4346;2.8532,1.7433,2.2685;1.7681,2.0008,1.2087;1.6663,-1.1629,-3.1405;1.9209,-1.4573,-2.2462;.711,-.9715,-3.0752;3.8932,.6012,-.4521;3.5381,.9561,-1.2886;3.5015,1.1752,.2422;.2292,-1.166,1.0108;1.0506,-1.4171,.5342;-.5134,-1.395,.4145;-3.4583,-2.1795,2.8972;-4.076,-1.9319,3.5921;-2.615,-1.7448,3.1518;2.4576,-1.6396,-.469;3.0318,-.8306,-.4045;3.0257,-2.3857,-.2528;.1588,1.5405,.738;.0631,1.7383,-.2265;2.9415,1.7269,-3.5698;.2258,.5583,.8013;2.261,.4494,-2.9994; 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 2994 GEPOL Volume 1602.7191 GEPOL Surface-area 1234.7866 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1068.05337952 1274.90749358 -2342.96087310 -4015.26839983 1672.30752674 -0.09320151 -2129.34769754 1061.29431802 2.00636870 69.999812612467 69.999812612467 139.999625224934 -70.155227636065 -6.267213686153 -76.422441322218 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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23.9621 24.1855 24.2484 24.5126 25.0417 25.1815 25.3269 25.5818 25.6997 25.7552 25.9723 26.2991 26.4605 26.5118 26.7983 27.0029 27.1240 27.4555 27.6199 27.9217 28.2043 28.3327 28.6204 28.7547 29.2532 29.4011 29.6257 29.9905 30.3857 30.5505 30.7713 30.9143 31.0216 31.2211 31.3797 31.7994 31.9330 32.2166 32.5584 32.6073 32.8398 32.9481 33.0890 33.2415 33.5791 33.7798 34.0575 34.2348 34.4158 34.7299 35.2659 35.6491 36.9016 37.0669 38.0995 38.3221 38.8802 39.3133 39.8126 40.1934 40.8763 46.5266 47.3424 47.6299 47.9773 48.1769 48.1866 48.2448 48.2525 48.2890 48.3232 48.3535 48.4093 48.4435 48.5114 48.5442 48.5564 48.5909 48.6422 48.6534 48.6682 48.6935 48.7800 48.8297 48.8437 48.9128 48.9156 48.9382 48.9814 49.0215 49.0761 49.1533 49.1723 49.3195 49.4008 49.4206 49.9154 50.2799 50.4457 50.9927 51.4257 51.7366 52.3478 52.6713 53.0339 53.3089 53.3513 53.5196 54.0157 54.2594 54.4721 54.6404 54.9034 55.0470 55.2129 55.4767 56.2836 67.8217 68.3549 68.8838 68.8929 69.0837 69.4890 69.6401 69.9213 70.1344 70.3114 70.5053 70.6456 71.7699 72.9191 73.9658 74.2563 74.3300 74.5438 74.7082 74.8156 74.8787 75.0404 75.1190 75.4156 75.6174 75.9102 76.2032 76.4742 687.1015 688.2968 689.3462 690.2447 692.6143 693.1250 693.6596 694.3149 695.1984 695.7554 696.0958 696.5560 696.6949 697.4468 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.898632 0.467387 0.479757 -0.898903 0.472205 -0.931033 0.449080 0.475261 0.456430 -0.902355 0.470654 -0.898044 0.469225 -0.941477 0.451322 0.454933 -0.942150 0.455144 0.449995 -0.916970 0.456800 0.462606 -0.941552 0.452137 0.455752 -0.949054 0.452053 0.451749 -0.941221 0.468853 0.463652 -0.915557 0.456848 0.454426 -0.900632 0.469271 0.468521 -0.942588 0.463119 0.467753 0.461896 0.463342 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 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 8.8986 0.5326 0.5202 8.8989 0.5278 8.9310 0.5509 0.5247 0.5436 8.9024 0.5293 8.8980 0.5308 8.9415 0.5487 0.5451 8.9422 0.5449 0.5500 8.9170 0.5432 0.5374 8.9416 0.5479 0.5442 8.9491 0.5479 0.5483 8.9412 0.5311 0.5363 8.9156 0.5432 0.5456 8.9006 0.5307 0.5315 8.9426 0.5369 0.5322 0.5381 0.5367 8.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 -0.8986 0.4674 0.4798 -0.8989 0.4722 -0.9310 0.4491 0.4753 0.4564 -0.9024 0.4707 -0.8980 0.4692 -0.9415 0.4513 0.4549 -0.9422 0.4551 0.4500 -0.9170 0.4568 0.4626 -0.9416 0.4521 0.4558 -0.9491 0.4521 0.4517 -0.9412 0.4689 0.4637 -0.9156 0.4568 0.4544 -0.9006 0.4693 0.4685 -0.9426 0.4631 0.4678 0.4619 0.4633 1.6827 0.7672 0.7905 1.6954 0.7615 1.6127 0.8193 0.8017 0.8100 1.6760 0.8010 1.6912 0.7649 1.6046 0.8184 0.8161 1.6075 0.8158 0.8247 1.6241 0.7753 0.8117 1.6021 0.8171 0.8151 1.5944 0.8174 0.8247 1.6420 0.8055 0.8063 1.6214 0.7756 0.8216 1.6877 0.8067 0.7652 1.6475 0.8151 0.7666 0.8122 0.8114 1.6827 0.7672 0.7905 1.6954 0.7615 1.6127 0.8193 0.8017 0.8100 1.6760 0.8010 1.6912 0.7649 1.6046 0.8184 0.8161 1.6075 0.8158 0.8247 1.6241 0.7753 0.8117 1.6021 0.8171 0.8151 1.5944 0.8174 0.8247 1.6420 0.8055 0.8063 1.6214 0.7756 0.8216 1.6877 0.8067 0.7652 1.6475 0.8151 0.7666 0.8122 0.8114 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1219 0.1264 0.7647 0.6320 0.7644 0.1497 0.6369 0.7597 0.6060 0.1373 0.7053 0.7069 0.1568 0.1127 0.1939 0.1041 0.6412 0.1226 0.1566 0.7627 0.1291 0.1254 0.6969 0.6864 0.1763 0.6920 0.6740 0.1505 0.7767 0.6589 0.1579 0.1513 0.6950 0.6889 0.1751 0.1227 0.6916 0.6677 0.1878 0.6549 0.6647 0.1656 0.1462 0.7773 0.6635 0.6155 0.7634 0.6371 0.6401 0 14 0 26 0 39 0 41 1 9 2 3 2 11 3 4 3 7 3 30 5 6 5 8 5 33 6 9 7 16 8 28 9 10 9 17 10 37 11 12 11 15 11 24 13 14 13 15 13 38 16 17 16 18 18 31 19 20 19 21 19 27 21 37 22 23 22 24 22 41 23 34 25 26 25 27 25 35 28 29 28 30 28 40 29 34 31 32 31 33 34 35 34 36 37 38 37 40 -0.018406310 -1067.935829138494 -0.79208 -0.17377 -0.96585 -0.91037 -0.15416 -1.06453 -0.50439 -0.24676 -0.75116 1.62183 4.12236 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 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:2.5404,1.3704,-2.7709;-2.3681,2.3983,2.4927;-1.4088,-.8303,-2.0606;-1.9379,-1.561,-.6322;-2.2341,-2.4711,-.7361;-1.1565,-.7888,3.4601;-1.5148,.0715,3.1806;-2.6578,-1.0942,-.1259;-.5729,-1.0335,2.7217;-2.1563,1.537,2.1205;-1.3332,1.6594,1.5927;-.9969,-.3716,-2.8298;-1.6333,-.4316,-3.5489;-.0556,2.067,-1.9022;.8633,1.9665,-2.2119;-.4964,1.2666,-2.2486;-3.7747,-.3567,.847;-3.2888,.395,1.2366;-3.7817,-1.0218,1.5683;2.7055,2.1978,1.436;2.849,1.7394,2.2695;1.7688,2.0035,1.2063;1.6672,-1.1618,-3.1406;1.9209,-1.4568,-2.2461;.7117,-.9714,-3.0764;3.8941,.6002,-.4509;3.5402,.9558,-1.2876;3.5011,1.1734,.2434;.2288,-1.1657,1.0095;1.0499,-1.4174,.5327;-.5143,-1.3955,.4141;-3.4577,-2.1808,2.9009;-4.075,-1.9284,3.594;-2.6138,-1.7442,3.153;2.4573,-1.6396,-.4697;3.0328,-.8316,-.4044;3.0242,-2.3868,-.254;.1589,1.5409,.7378;.0628,1.7367,-.2272;2.9439,1.7288,-3.5675;.2281,.5589,.8031;2.2499,.455,-3.0046; 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 994 RIJ-ON(X) (HFX calculated with O(N)) on functions 994 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 140 Dim 266 ENuc 1274.8445359040 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 3.067e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 sec Total time needed 0.029 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" 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:2.5404,1.3704,-2.7709;-2.3681,2.3983,2.4927;-1.4088,-.8303,-2.0606;-1.9379,-1.561,-.6322;-2.2341,-2.4711,-.7361;-1.1565,-.7888,3.4601;-1.5148,.0715,3.1806;-2.6578,-1.0942,-.1259;-.5729,-1.0335,2.7217;-2.1563,1.537,2.1205;-1.3332,1.6594,1.5927;-.9969,-.3716,-2.8298;-1.6333,-.4316,-3.5489;-.0556,2.067,-1.9022;.8633,1.9665,-2.2119;-.4964,1.2666,-2.2486;-3.7747,-.3567,.847;-3.2888,.395,1.2366;-3.7817,-1.0218,1.5683;2.7055,2.1978,1.436;2.849,1.7394,2.2695;1.7688,2.0035,1.2063;1.6672,-1.1618,-3.1406;1.9209,-1.4568,-2.2461;.7117,-.9714,-3.0764;3.8941,.6002,-.4509;3.5402,.9558,-1.2876;3.5011,1.1734,.2434;.2288,-1.1657,1.0095;1.0499,-1.4174,.5327;-.5143,-1.3955,.4141;-3.4577,-2.1808,2.9009;-4.075,-1.9284,3.594;-2.6138,-1.7442,3.153;2.4573,-1.6396,-.4697;3.0328,-.8316,-.4044;3.0242,-2.3868,-.254;.1589,1.5409,.7378;.0628,1.7367,-.2272;2.9439,1.7288,-3.5675;.2281,.5589,.8031;2.2499,.455,-3.0046; 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 2995 GEPOL Volume 1602.8510 GEPOL Surface-area 1235.0673 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.05335054 1274.84453590 -2342.89788644 -4015.13547392 1672.23758748 -0.09325229 -2129.34161191 1061.28826137 2.00637441 69.999810822081 69.999810822081 139.999621644161 -70.154594904017 -6.267170264474 -76.421765168491 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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23.9594 24.1788 24.2491 24.5139 25.0422 25.1803 25.3273 25.5822 25.6993 25.7511 25.9721 26.2984 26.4566 26.5139 26.7961 27.0030 27.1317 27.4578 27.6220 27.9171 28.1980 28.3282 28.6203 28.7531 29.2537 29.3968 29.6229 29.9927 30.3835 30.5434 30.7758 30.9165 31.0222 31.2193 31.3806 31.7998 31.9312 32.2191 32.5599 32.6013 32.8420 32.9493 33.0842 33.2412 33.5764 33.7774 34.0541 34.2330 34.4107 34.7311 35.2772 35.6441 36.9091 37.0798 38.0993 38.3002 38.8838 39.3177 39.8136 40.1943 40.8901 46.5303 47.3440 47.6302 47.9806 48.1742 48.1887 48.2432 48.2532 48.2907 48.3251 48.3524 48.4110 48.4447 48.5120 48.5449 48.5574 48.5913 48.6420 48.6509 48.6715 48.6950 48.7813 48.8305 48.8451 48.9120 48.9148 48.9379 48.9808 49.0209 49.0724 49.1531 49.1748 49.3216 49.4057 49.4304 49.9167 50.2801 50.4426 50.9791 51.4184 51.7256 52.3534 52.6718 53.0285 53.3062 53.3536 53.5156 54.0156 54.2580 54.4711 54.6435 54.9049 55.0454 55.2057 55.4737 56.2822 67.8268 68.3513 68.8663 68.8927 69.0788 69.4809 69.6319 69.9180 70.1229 70.2838 70.5011 70.6651 71.7624 72.9211 73.9580 74.1641 74.3045 74.5916 74.7198 74.8099 74.8838 75.0393 75.1014 75.4247 75.6064 75.9227 76.1971 76.4774 687.1027 688.2967 689.3461 690.2416 692.6179 693.1169 693.6580 694.3085 695.1995 695.7525 696.0843 696.5586 696.6978 697.4448 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.898601 0.467370 0.479762 -0.899047 0.472182 -0.931041 0.449114 0.475348 0.456420 -0.902355 0.470652 -0.898084 0.469187 -0.941323 0.451227 0.454970 -0.942045 0.455199 0.449917 -0.916896 0.456833 0.462585 -0.941538 0.452098 0.455813 -0.949221 0.452125 0.451725 -0.941280 0.468850 0.463616 -0.915287 0.456794 0.454278 -0.900626 0.469291 0.468522 -0.942569 0.463064 0.467736 0.461889 0.463346 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 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 8.8986 0.5326 0.5202 8.8990 0.5278 8.9310 0.5509 0.5247 0.5436 8.9024 0.5293 8.8981 0.5308 8.9413 0.5488 0.5450 8.9420 0.5448 0.5501 8.9169 0.5432 0.5374 8.9415 0.5479 0.5442 8.9492 0.5479 0.5483 8.9413 0.5312 0.5364 8.9153 0.5432 0.5457 8.9006 0.5307 0.5315 8.9426 0.5369 0.5323 0.5381 0.5367 8.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 -0.8986 0.4674 0.4798 -0.8990 0.4722 -0.9310 0.4491 0.4753 0.4564 -0.9024 0.4707 -0.8981 0.4692 -0.9413 0.4512 0.4550 -0.9420 0.4552 0.4499 -0.9169 0.4568 0.4626 -0.9415 0.4521 0.4558 -0.9492 0.4521 0.4517 -0.9413 0.4688 0.4636 -0.9153 0.4568 0.4543 -0.9006 0.4693 0.4685 -0.9426 0.4631 0.4677 0.4619 0.4633 1.6827 0.7672 0.7905 1.6952 0.7616 1.6127 0.8193 0.8017 0.8100 1.6760 0.8010 1.6911 0.7650 1.6048 0.8185 0.8161 1.6077 0.8156 0.8248 1.6243 0.7753 0.8117 1.6022 0.8172 0.8149 1.5942 0.8174 0.8248 1.6419 0.8055 0.8064 1.6218 0.7756 0.8217 1.6877 0.8067 0.7652 1.6476 0.8152 0.7666 0.8123 0.8114 1.6827 0.7672 0.7905 1.6952 0.7616 1.6127 0.8193 0.8017 0.8100 1.6760 0.8010 1.6911 0.7650 1.6048 0.8185 0.8161 1.6077 0.8156 0.8248 1.6243 0.7753 0.8117 1.6022 0.8172 0.8149 1.5942 0.8174 0.8248 1.6419 0.8055 0.8064 1.6218 0.7756 0.8217 1.6877 0.8067 0.7652 1.6476 0.8152 0.7666 0.8123 0.8114 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.1218 0.1266 0.7647 0.6320 0.7644 0.1497 0.6368 0.7597 0.6057 0.1374 0.7053 0.7070 0.1568 0.1127 0.1941 0.1041 0.6411 0.1226 0.1566 0.7627 0.1291 0.1253 0.6970 0.6864 0.1764 0.6920 0.6739 0.1507 0.7767 0.6590 0.1579 0.1513 0.6951 0.6889 0.1752 0.1227 0.6914 0.6677 0.1879 0.6549 0.6647 0.1655 0.1462 0.7773 0.6636 0.6154 0.7634 0.6371 0.6402 0 14 0 26 0 39 0 41 1 9 2 3 2 11 3 4 3 7 3 30 5 6 5 8 5 33 6 9 7 16 8 28 9 10 9 17 10 37 11 12 11 15 11 24 13 14 13 15 13 38 16 17 16 18 18 31 19 20 19 21 19 27 21 37 22 23 22 24 22 41 23 34 25 26 25 27 25 35 28 29 28 30 28 40 29 34 31 32 31 33 34 35 34 36 37 38 37 40 -0.018405805 -1067.935805113568 -0.81518 -0.17511 -0.99029 -0.89935 -0.15403 -1.05338 -0.51820 -0.24654 -0.76474 1.63558 4.15731 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 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:2.5387,1.3717,-2.7711;-2.3692,2.3984,2.4907;-1.4096,-.8294,-2.0601;-1.9383,-1.561,-.632;-2.2333,-2.4715,-.7363;-1.1565,-.7883,3.4599;-1.5138,.0726,3.1807;-2.6587,-1.0953,-.1253;-.5722,-1.0327,2.7218;-2.1567,1.5369,2.1195;-1.3336,1.6593,1.5917;-.9974,-.3715,-2.8295;-1.6337,-.4316,-3.5487;-.0561,2.0672,-1.9024;.8628,1.9673,-2.2123;-.4964,1.2665,-2.2488;-3.7751,-.3573,.8472;-3.289,.3939,1.2376;-3.7812,-1.0239,1.5672;2.7051,2.1969,1.4362;2.8498,1.7389,2.2698;1.7684,2.0015,1.2078;1.6664,-1.1606,-3.1416;1.921,-1.456,-2.2475;.7109,-.9703,-3.0762;3.8939,.6002,-.4512;3.5393,.9561,-1.2875;3.5013,1.1729,.2437;.2287,-1.1658,1.0092;1.0499,-1.4173,.5324;-.5144,-1.3953,.4135;-3.458,-2.1795,2.9022;-4.0747,-1.9274,3.5958;-2.6136,-1.744,3.1546;2.457,-1.6396,-.4706;3.0325,-.8317,-.4048;3.0236,-2.387,-.2549;.1588,1.5406,.7375;.0634,1.7383,-.2272;2.9437,1.7293,-3.5673;.2268,.5585,.8012;2.2594,.4519,-3.0006; 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 994 RIJ-ON(X) (HFX calculated with O(N)) on functions 994 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 140 Dim 266 ENuc 1274.8735302852 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 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.026 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" 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:2.5387,1.3717,-2.7711;-2.3692,2.3984,2.4907;-1.4096,-.8294,-2.0601;-1.9383,-1.561,-.632;-2.2333,-2.4715,-.7363;-1.1565,-.7883,3.4599;-1.5138,.0726,3.1807;-2.6587,-1.0953,-.1253;-.5722,-1.0327,2.7218;-2.1567,1.5369,2.1195;-1.3336,1.6593,1.5917;-.9974,-.3715,-2.8295;-1.6337,-.4316,-3.5487;-.0561,2.0672,-1.9024;.8628,1.9673,-2.2123;-.4964,1.2665,-2.2488;-3.7751,-.3573,.8472;-3.289,.3939,1.2376;-3.7812,-1.0239,1.5672;2.7051,2.1969,1.4362;2.8498,1.7389,2.2698;1.7684,2.0015,1.2078;1.6664,-1.1606,-3.1416;1.921,-1.456,-2.2475;.7109,-.9703,-3.0762;3.8939,.6002,-.4512;3.5393,.9561,-1.2875;3.5013,1.1729,.2437;.2287,-1.1658,1.0092;1.0499,-1.4173,.5324;-.5144,-1.3953,.4135;-3.458,-2.1795,2.9022;-4.0747,-1.9274,3.5958;-2.6136,-1.744,3.1546;2.457,-1.6396,-.4706;3.0325,-.8317,-.4048;3.0236,-2.387,-.2549;.1588,1.5406,.7375;.0634,1.7383,-.2272;2.9437,1.7293,-3.5673;.2268,.5585,.8012;2.2594,.4519,-3.0006; 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 2991 GEPOL Volume 1602.7199 GEPOL Surface-area 1234.8094 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1068.05338672 1274.87353029 -2342.92691700 -4015.19905809 1672.27214109 -0.09319358 -2129.34366351 1061.29027679 2.00637254 69.999813334452 69.999813334452 139.999626668904 -70.154698251710 -6.267195425636 -76.421893677346 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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40 41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 8.8986 0.5326 0.5202 8.8990 0.5278 8.9310 0.5509 0.5246 0.5436 8.9024 0.5293 8.8981 0.5308 8.9414 0.5487 0.5450 8.9421 0.5448 0.5501 8.9169 0.5432 0.5374 8.9415 0.5479 0.5442 8.9492 0.5479 0.5483 8.9413 0.5312 0.5364 8.9154 0.5431 0.5457 8.9006 0.5307 0.5315 8.9426 0.5369 0.5322 0.5381 0.5366 8.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 -0.8986 0.4674 0.4798 -0.8990 0.4722 -0.9310 0.4491 0.4754 0.4564 -0.9024 0.4707 -0.8981 0.4692 -0.9414 0.4513 0.4550 -0.9421 0.4552 0.4499 -0.9169 0.4568 0.4626 -0.9415 0.4521 0.4558 -0.9492 0.4521 0.4517 -0.9413 0.4688 0.4636 -0.9154 0.4569 0.4543 -0.9006 0.4693 0.4685 -0.9426 0.4631 0.4678 0.4619 0.4634 1.6827 0.7672 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0.7627 0.1291 0.1254 0.6969 0.6864 0.1764 0.6919 0.6738 0.1507 0.7767 0.6590 0.1579 0.1513 0.6950 0.6889 0.1752 0.1227 0.6915 0.6677 0.1879 0.6549 0.6646 0.1656 0.1462 0.7772 0.6635 0.6154 0.7634 0.6371 0.6401 0 14 0 26 0 39 0 41 1 9 2 3 2 11 3 4 3 7 3 30 5 6 5 8 5 33 6 9 7 16 8 28 9 10 9 17 10 37 11 12 11 15 11 24 13 14 13 15 13 38 16 17 16 18 18 31 19 20 19 21 19 27 21 37 22 23 22 24 22 41 23 34 25 26 25 27 25 35 28 29 28 30 28 40 29 34 31 32 31 33 34 35 34 36 37 38 37 40 -0.018406080 -1067.935829975929 -0.80009 -0.17429 -0.97437 -0.90517 -0.15420 -1.05938 -0.51222 -0.24594 -0.75816 1.62680 4.13500 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 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:2.5416,1.3717,-2.7693;-2.3707,2.3981,2.4884;-1.41,-.8291,-2.0595;-1.9385,-1.5619,-.6317;-2.2328,-2.4726,-.7363;-1.1558,-.787,3.4596;-1.5131,.0739,3.1802;-2.6595,-1.0969,-.1249;-.5717,-1.0316,2.7216;-2.158,1.5368,2.117;-1.3345,1.6593,1.5898;-.9978,-.3712,-2.829;-1.6341,-.4312,-3.5481;-.0551,2.0676,-1.9031;.864,1.9673,-2.2123;-.4956,1.267,-2.2495;-3.7751,-.3592,.8475;-3.289,.3918,1.238;-3.7803,-1.0262,1.567;2.7046,2.1955,1.4373;2.8485,1.7365,2.2704;1.768,2.0004,1.2083;1.6659,-1.159,-3.1425;1.9207,-1.4537,-2.2483;.7102,-.9697,-3.0773;3.8945,.5991,-.4497;3.5412,.954,-1.2871;3.5016,1.173,.2438;.2286,-1.1656,1.0087;1.0499,-1.417,.532;-.5144,-1.3949,.4128;-3.4573,-2.1778,2.9046;-4.0742,-1.9263,3.5985;-2.6132,-1.7424,3.1576;2.4564,-1.6398,-.4716;3.0319,-.8319,-.4052;3.023,-2.3873,-.2562;.1584,1.5409,.7366;.0631,1.7381,-.2282;2.9452,1.7304,-3.5657;.2263,.5588,.8007;2.2573,.454,-3.001; 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 994 RIJ-ON(X) (HFX calculated with O(N)) on functions 994 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 140 Dim 266 ENuc 1274.9145759232 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 3.063e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.026 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" 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:2.5416,1.3717,-2.7693;-2.3707,2.3981,2.4884;-1.41,-.8291,-2.0595;-1.9385,-1.5619,-.6317;-2.2328,-2.4726,-.7363;-1.1558,-.787,3.4596;-1.5131,.0739,3.1802;-2.6595,-1.0969,-.1249;-.5717,-1.0316,2.7216;-2.158,1.5368,2.117;-1.3345,1.6593,1.5898;-.9978,-.3712,-2.829;-1.6341,-.4312,-3.5481;-.0551,2.0676,-1.9031;.864,1.9673,-2.2123;-.4956,1.267,-2.2495;-3.7751,-.3592,.8475;-3.289,.3918,1.238;-3.7803,-1.0262,1.567;2.7046,2.1955,1.4373;2.8485,1.7365,2.2704;1.768,2.0004,1.2083;1.6659,-1.159,-3.1425;1.9207,-1.4537,-2.2483;.7102,-.9697,-3.0773;3.8945,.5991,-.4497;3.5412,.954,-1.2871;3.5016,1.173,.2438;.2286,-1.1656,1.0087;1.0499,-1.417,.532;-.5144,-1.3949,.4128;-3.4573,-2.1778,2.9046;-4.0742,-1.9263,3.5985;-2.6132,-1.7424,3.1576;2.4564,-1.6398,-.4716;3.0319,-.8319,-.4052;3.023,-2.3873,-.2562;.1584,1.5409,.7366;.0631,1.7381,-.2282;2.9452,1.7304,-3.5657;.2263,.5588,.8007;2.2573,.454,-3.001; 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 2994 GEPOL Volume 1602.5603 GEPOL Surface-area 1234.7067 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.05337702 1274.91457592 -2342.96795295 -4015.27958402 1672.31163108 -0.09320236 -2129.34443772 1061.29106069 2.00637178 69.999815455050 69.999815455050 139.999630910099 -70.154931139433 -6.267234694466 -76.422165833899 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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40 41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 8.8986 0.5326 0.5202 8.8991 0.5278 8.9309 0.5509 0.5246 0.5436 8.9024 0.5293 8.8981 0.5308 8.9414 0.5487 0.5450 8.9422 0.5448 0.5500 8.9169 0.5432 0.5374 8.9416 0.5479 0.5442 8.9492 0.5479 0.5483 8.9413 0.5312 0.5364 8.9153 0.5431 0.5457 8.9006 0.5307 0.5315 8.9426 0.5369 0.5323 0.5381 0.5366 8.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 -0.8986 0.4674 0.4798 -0.8991 0.4722 -0.9309 0.4491 0.4754 0.4564 -0.9024 0.4707 -0.8981 0.4692 -0.9414 0.4513 0.4550 -0.9422 0.4552 0.4500 -0.9169 0.4568 0.4626 -0.9416 0.4521 0.4558 -0.9492 0.4521 0.4517 -0.9413 0.4688 0.4636 -0.9153 0.4569 0.4543 -0.9006 0.4693 0.4685 -0.9426 0.4631 0.4677 0.4619 0.4634 1.6828 0.7672 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0.7627 0.1290 0.1254 0.6969 0.6864 0.1764 0.6918 0.6737 0.1508 0.7767 0.6590 0.1579 0.1513 0.6950 0.6889 0.1752 0.1227 0.6914 0.6677 0.1879 0.6549 0.6646 0.1656 0.1462 0.7773 0.6635 0.6154 0.7634 0.6370 0.6401 0 14 0 26 0 39 0 41 1 9 2 3 2 11 3 4 3 7 3 30 5 6 5 8 5 33 6 9 7 16 8 28 9 10 9 17 10 37 11 12 11 15 11 24 13 14 13 15 13 38 16 17 16 18 18 31 19 20 19 21 19 27 21 37 22 23 22 24 22 41 23 34 25 26 25 27 25 35 28 29 28 30 28 40 29 34 31 32 31 33 34 35 34 36 37 38 37 40 -0.018407414 -1067.935808466395 -0.80497 -0.17531 -0.98028 -0.90592 -0.15391 -1.05983 -0.51542 -0.24586 -0.76128 1.63210 4.14847 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 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:2.5442,1.3731,-2.7672;-2.3753,2.3981,2.4812;-1.41,-.8299,-2.0592;-1.9384,-1.564,-.6319;-2.2324,-2.4749,-.736;-1.1538,-.7842,3.4597;-1.5128,.0757,3.1795;-2.6591,-1.0992,-.1241;-.571,-1.0295,2.7209;-2.1603,1.536,2.113;-1.3369,1.6586,1.5855;-.9988,-.37,-2.8279;-1.6349,-.4302,-3.5472;-.054,2.0687,-1.9041;.8652,1.9684,-2.2129;-.4944,1.268,-2.2501;-3.7745,-.3646,.8489;-3.2893,.3886,1.2363;-3.7804,-1.028,1.5718;2.7045,2.1917,1.439;2.8453,1.7322,2.2724;1.7678,1.9991,1.2083;1.6654,-1.1558,-3.1439;1.919,-1.4525,-2.25;.7099,-.9656,-3.079;3.8957,.5975,-.449;3.541,.9551,-1.2847;3.5023,1.1681,.2472;.2286,-1.165,1.0073;1.0494,-1.4167,.53;-.515,-1.3952,.4124;-3.4564,-2.1764,2.9107;-4.072,-1.9212,3.6045;-2.6117,-1.7405,3.1604;2.4555,-1.6399,-.4739;3.0323,-.8328,-.4072;3.021,-2.3883,-.2589;.1577,1.5413,.7353;.063,1.7384,-.2295;2.949,1.7323,-3.5627;.2262,.5592,.7996;2.2587,.4561,-3.0002; 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 994 RIJ-ON(X) (HFX calculated with O(N)) on functions 994 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 140 Dim 266 ENuc 1274.9573008641 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 3.060e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.027 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" 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:2.5442,1.3731,-2.7672;-2.3753,2.3981,2.4812;-1.41,-.8299,-2.0592;-1.9384,-1.564,-.6319;-2.2324,-2.4749,-.736;-1.1538,-.7842,3.4597;-1.5128,.0757,3.1795;-2.6591,-1.0992,-.1241;-.571,-1.0295,2.7209;-2.1603,1.536,2.113;-1.3369,1.6586,1.5855;-.9988,-.37,-2.8279;-1.6349,-.4302,-3.5472;-.054,2.0687,-1.9041;.8652,1.9684,-2.2129;-.4944,1.268,-2.2501;-3.7745,-.3646,.8489;-3.2893,.3886,1.2363;-3.7804,-1.028,1.5718;2.7045,2.1917,1.439;2.8453,1.7322,2.2724;1.7678,1.9991,1.2083;1.6654,-1.1558,-3.1439;1.919,-1.4525,-2.25;.7099,-.9656,-3.079;3.8957,.5975,-.449;3.541,.9551,-1.2847;3.5023,1.1681,.2472;.2286,-1.165,1.0073;1.0494,-1.4167,.53;-.515,-1.3952,.4124;-3.4564,-2.1764,2.9107;-4.072,-1.9212,3.6045;-2.6117,-1.7405,3.1604;2.4555,-1.6399,-.4739;3.0323,-.8328,-.4072;3.021,-2.3883,-.2589;.1577,1.5413,.7353;.063,1.7384,-.2295;2.949,1.7323,-3.5627;.2262,.5592,.7996;2.2587,.4561,-3.0002; 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 2992 GEPOL Volume 1602.3893 GEPOL Surface-area 1234.5178 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1068.05339963 1274.95730086 -2343.01070050 -4015.36263522 1672.35193472 -0.09321434 -2129.34478103 1061.29138139 2.00637150 69.999819748760 69.999819748760 139.999639497520 -70.154963132850 -6.267271610208 -76.422234743058 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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40 41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 8.8986 0.5326 0.5202 8.8992 0.5279 8.9309 0.5509 0.5246 0.5436 8.9024 0.5293 8.8981 0.5308 8.9414 0.5487 0.5450 8.9423 0.5448 0.5499 8.9168 0.5432 0.5375 8.9416 0.5479 0.5442 8.9493 0.5478 0.5483 8.9414 0.5312 0.5364 8.9153 0.5431 0.5457 8.9007 0.5307 0.5315 8.9426 0.5369 0.5322 0.5381 0.5366 8.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 -0.8986 0.4674 0.4798 -0.8992 0.4721 -0.9309 0.4491 0.4754 0.4564 -0.9024 0.4707 -0.8981 0.4692 -0.9414 0.4513 0.4550 -0.9423 0.4552 0.4501 -0.9168 0.4568 0.4625 -0.9416 0.4521 0.4558 -0.9493 0.4522 0.4517 -0.9414 0.4688 0.4636 -0.9153 0.4569 0.4543 -0.9007 0.4693 0.4685 -0.9426 0.4631 0.4678 0.4619 0.4634 1.6828 0.7672 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0.7627 0.1290 0.1254 0.6969 0.6864 0.1765 0.6917 0.6736 0.1509 0.7767 0.6591 0.1579 0.1512 0.6950 0.6889 0.1752 0.1227 0.6912 0.6677 0.1880 0.6549 0.6645 0.1656 0.1462 0.7772 0.6636 0.6153 0.7634 0.6370 0.6401 0 14 0 26 0 39 0 41 1 9 2 3 2 11 3 4 3 7 3 30 5 6 5 8 5 33 6 9 7 16 8 28 9 10 9 17 10 37 11 12 11 15 11 24 13 14 13 15 13 38 16 17 16 18 18 31 19 20 19 21 19 27 21 37 22 23 22 24 22 41 23 34 25 26 25 27 25 35 28 29 28 30 28 40 29 34 31 32 31 33 34 35 34 36 37 38 37 40 -0.018409513 -1067.935813659463 -0.81235 -0.17660 -0.98894 -0.90190 -0.15381 -1.05571 -0.51924 -0.24583 -0.76507 1.63642 4.15944 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 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:2.5442,1.3731,-2.7672;-2.3753,2.3981,2.4812;-1.41,-.8299,-2.0592;-1.9384,-1.564,-.6319;-2.2324,-2.4749,-.736;-1.1538,-.7842,3.4597;-1.5128,.0757,3.1795;-2.6591,-1.0992,-.1241;-.571,-1.0295,2.7209;-2.1603,1.536,2.113;-1.3369,1.6586,1.5855;-.9988,-.37,-2.8279;-1.6349,-.4302,-3.5472;-.054,2.0687,-1.9041;.8652,1.9684,-2.2129;-.4944,1.268,-2.2501;-3.7745,-.3646,.8489;-3.2893,.3886,1.2363;-3.7804,-1.028,1.5718;2.7045,2.1917,1.439;2.8453,1.7322,2.2724;1.7678,1.9991,1.2083;1.6654,-1.1558,-3.1439;1.919,-1.4525,-2.25;.7099,-.9656,-3.079;3.8957,.5975,-.449;3.541,.9551,-1.2847;3.5023,1.1681,.2472;.2286,-1.165,1.0073;1.0494,-1.4167,.53;-.515,-1.3952,.4124;-3.4564,-2.1764,2.9107;-4.072,-1.9212,3.6045;-2.6117,-1.7405,3.1604;2.4555,-1.6399,-.4739;3.0323,-.8328,-.4072;3.021,-2.3883,-.2589;.1577,1.5413,.7353;.063,1.7384,-.2295;2.949,1.7323,-3.5627;.2262,.5592,.7996;2.2587,.4561,-3.0002; 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 994 RIJ-ON(X) (HFX calculated with O(N)) on functions 994 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 140 Dim 266 ENuc 1274.9573008641 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 3.060e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 sec Total time needed 0.026 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" 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:2.5442,1.3731,-2.7672;-2.3753,2.3981,2.4812;-1.41,-.8299,-2.0592;-1.9384,-1.564,-.6319;-2.2324,-2.4749,-.736;-1.1538,-.7842,3.4597;-1.5128,.0757,3.1795;-2.6591,-1.0992,-.1241;-.571,-1.0295,2.7209;-2.1603,1.536,2.113;-1.3369,1.6586,1.5855;-.9988,-.37,-2.8279;-1.6349,-.4302,-3.5472;-.054,2.0687,-1.9041;.8652,1.9684,-2.2129;-.4944,1.268,-2.2501;-3.7745,-.3646,.8489;-3.2893,.3886,1.2363;-3.7804,-1.028,1.5718;2.7045,2.1917,1.439;2.8453,1.7322,2.2724;1.7678,1.9991,1.2083;1.6654,-1.1558,-3.1439;1.919,-1.4525,-2.25;.7099,-.9656,-3.079;3.8957,.5975,-.449;3.541,.9551,-1.2847;3.5023,1.1681,.2472;.2286,-1.165,1.0073;1.0494,-1.4167,.53;-.515,-1.3952,.4124;-3.4564,-2.1764,2.9107;-4.072,-1.9212,3.6045;-2.6117,-1.7405,3.1604;2.4555,-1.6399,-.4739;3.0323,-.8328,-.4072;3.021,-2.3883,-.2589;.1577,1.5413,.7353;.063,1.7384,-.2295;2.949,1.7323,-3.5627;.2262,.5592,.7996;2.2587,.4561,-3.0002; 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 2992 GEPOL Volume 1602.3893 GEPOL Surface-area 1234.5178 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1068.05340896 1274.95730086 -2343.01070982 -4015.36271933 1672.35200951 -0.09321078 -2129.34457751 1061.29116855 2.00637171 69.999819754765 69.999819754765 139.999639509531 -70.154956594714 -6.267273047254 -76.422229641968 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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