Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:-1.0995,-2.2313,1.5801;-.1501,3.4837,-.3211;1.786,2.8247,.7991;3.5477,.1542,-.1774;4.4861,.3312,-.3019;2.1295,1.6494,-1.9409;1.9877,2.3943,-1.3253;3.0787,.6637,-.8819;1.2684,1.2064,-1.9739;-1.0755,3.3327,-.6048;-1.0231,2.5257,-1.132;1.5681,3.4828,.0904;2.1006,4.2647,.2658;-3.079,-.4564,-1.482;-3.7578,-.2082,-2.1188;-3.4356,-.2187,-.5921;-1.96,-3.0081,-.963;-2.4654,-2.2081,-1.1905;-1.1001,-2.8743,-1.4019;-2.1938,2.1914,1.5463;-1.8329,2.7046,.7796;-2.0743,2.7434,2.3222;-3.9039,.0925,1.0342;-3.3683,.8778,1.2672;-3.4617,-.6427,1.4786;2.6971,-2.4881,-.3854;3.0425,-1.5774,-.3065;1.9461,-2.4149,-1.0073;-.4222,.2995,-1.498;-1.3802,.1363,-1.6252;-.3146,.3042,-.5148;1.484,-3.077,1.9363;1.7643,-2.3846,2.5442;1.9399,-2.8568,1.0854;-.2551,.2612,1.201;-.6051,-.6528,1.3805;-.9658,.8926,1.4344;.502,-2.1851,-2.036;.6782,-2.2582,-2.9804;.2171,-1.2497,-1.8893;2.1081,1.508,1.8161;2.7304,1.0353,1.2342;-1.3993,-2.5362,.6973;1.2693,1.0141,1.7063;-.2043,-2.6252,1.7008; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 1065 RIJ-ON(X) (HFX calculated with O(N)) on functions 1065 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 285 ENuc 1466.9829941392 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 3.086e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.030 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:-1.0995,-2.2313,1.5801;-.1501,3.4837,-.3211;1.786,2.8247,.7991;3.5477,.1542,-.1774;4.4861,.3312,-.3019;2.1295,1.6494,-1.9409;1.9877,2.3943,-1.3253;3.0787,.6637,-.8819;1.2684,1.2064,-1.9739;-1.0755,3.3327,-.6048;-1.0231,2.5257,-1.132;1.5681,3.4828,.0904;2.1006,4.2647,.2658;-3.079,-.4564,-1.482;-3.7578,-.2082,-2.1188;-3.4356,-.2187,-.5921;-1.96,-3.0081,-.963;-2.4654,-2.2081,-1.1905;-1.1001,-2.8743,-1.4019;-2.1938,2.1914,1.5463;-1.8329,2.7046,.7796;-2.0743,2.7434,2.3222;-3.9039,.0925,1.0342;-3.3683,.8778,1.2672;-3.4617,-.6427,1.4786;2.6971,-2.4881,-.3854;3.0425,-1.5774,-.3065;1.9461,-2.4149,-1.0073;-.4222,.2995,-1.498;-1.3802,.1363,-1.6252;-.3146,.3042,-.5148;1.484,-3.077,1.9363;1.7643,-2.3846,2.5442;1.9399,-2.8568,1.0854;-.2551,.2612,1.201;-.6051,-.6528,1.3805;-.9658,.8926,1.4344;.502,-2.1851,-2.036;.6782,-2.2582,-2.9804;.2171,-1.2497,-1.8893;2.1081,1.508,1.8161;2.7304,1.0353,1.2342;-1.3993,-2.5362,.6973;1.2693,1.0141,1.7063;-.2043,-2.6252,1.7008; 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 3212 GEPOL Volume 1717.8419 GEPOL Surface-area 1327.3874 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1144.34274595 1466.98299414 -2611.32574008 -4502.72627519 1891.40053510 -0.10548840 -2281.39008909 1137.04734314 2.00641609 74.999862730965 74.999862730965 149.999725461931 -75.158084259017 -6.713294549498 -81.871378808515 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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48.8796 48.9352 48.9392 49.0025 49.0252 49.0341 49.0767 49.1057 49.1252 49.2270 49.3928 49.5192 49.6596 49.8393 50.2228 50.3087 51.2702 51.6728 51.8558 52.3388 52.7690 52.9953 53.2465 53.4360 53.5969 53.6781 54.0003 54.0728 54.2421 54.6921 54.8968 55.2993 55.7983 55.9611 56.1726 67.7202 67.9179 68.1299 68.7050 68.9415 69.2449 69.2906 69.5224 69.6576 69.8750 70.3864 70.9143 71.3574 71.4871 72.6596 73.8743 73.9814 74.2647 74.4423 74.5855 74.6246 75.0510 75.1373 75.2497 75.3568 75.5675 75.6651 75.7549 75.9372 76.5226 687.5982 688.1265 688.4241 690.7641 691.3639 691.9531 693.9027 694.4806 694.8050 695.1853 695.4802 696.3293 696.4312 696.5612 697.8239 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.954283 0.465220 0.466435 -0.895093 0.468791 -0.928785 0.455656 0.466524 0.457828 -0.916480 0.446587 -0.901675 0.470421 -0.900111 0.469161 0.468559 -0.938824 0.449664 0.450479 -0.900877 0.472665 0.471387 -0.907560 0.470127 0.458669 -0.952395 0.453759 0.455567 -0.933388 0.467405 0.462746 -0.922692 0.453594 0.457771 -0.944242 0.465067 0.463182 -0.895664 0.468878 0.470728 -0.943607 0.451373 0.445988 0.458320 0.453124 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 8.9543 0.5348 0.5336 8.8951 0.5312 8.9288 0.5443 0.5335 0.5422 8.9165 0.5534 8.9017 0.5296 8.9001 0.5308 0.5314 8.9388 0.5503 0.5495 8.9009 0.5273 0.5286 8.9076 0.5299 0.5413 8.9524 0.5462 0.5444 8.9334 0.5326 0.5373 8.9227 0.5464 0.5422 8.9442 0.5349 0.5368 8.8957 0.5311 0.5293 8.9436 0.5486 0.5540 0.5417 0.5469 8.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 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30 28 39 30 34 31 32 31 33 31 44 34 35 34 36 34 43 37 38 37 39 40 41 40 43 -0.021059240 -1144.217624404480 0.55062 -0.20007 0.35055 3.03283 0.69789 3.73072 -0.91647 -0.21285 -1.12933 3.91363 9.94766 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:-1.0978,-2.2334,1.5817;-.1536,3.4863,-.319;1.7804,2.8236,.8025;3.5447,.1505,-.1818;4.4818,.3305,-.3078;2.1289,1.6519,-1.9432;1.9894,2.3961,-1.3263;3.0757,.6604,-.8857;1.267,1.2101,-1.9709;-1.0781,3.3348,-.6059;-1.0208,2.529,-1.1342;1.5665,3.482,.093;2.0988,4.2631,.272;-3.078,-.4574,-1.4844;-3.7593,-.2134,-2.1183;-3.4297,-.2138,-.5951;-1.9595,-3.0097,-.96;-2.4627,-2.2091,-1.1912;-1.1004,-2.8734,-1.3991;-2.1954,2.1912,1.5446;-1.8314,2.7015,.7785;-2.0802,2.7458,2.3221;-3.9035,.0942,1.0267;-3.3684,.8778,1.2613;-3.4702,-.6348,1.4838;2.6978,-2.4901,-.3869;3.042,-1.5797,-.3051;1.9496,-2.4131,-1.0114;-.4214,.2968,-1.4957;-1.3793,.1348,-1.6252;-.3162,.3069,-.5128;1.4828,-3.0763,1.9376;1.7675,-2.3849,2.5433;1.9388,-2.86,1.0867;-.2518,.2612,1.203;-.6002,-.6514,1.3858;-.9634,.8908,1.4376;.5052,-2.1867,-2.0361;.6736,-2.2594,-2.9811;.2228,-1.2519,-1.8879;2.1126,1.5072,1.8186;2.7318,1.0349,1.2315;-1.4039,-2.534,.7005;1.2732,1.0139,1.71;-.2016,-2.6221,1.6939; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 1065 RIJ-ON(X) (HFX calculated with O(N)) on functions 1065 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 285 ENuc 1466.8504450239 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 3.085e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.030 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:-1.0978,-2.2334,1.5817;-.1536,3.4863,-.319;1.7804,2.8236,.8025;3.5447,.1505,-.1818;4.4818,.3305,-.3078;2.1289,1.6519,-1.9432;1.9894,2.3961,-1.3263;3.0757,.6604,-.8857;1.267,1.2101,-1.9709;-1.0781,3.3348,-.6059;-1.0208,2.529,-1.1342;1.5665,3.482,.093;2.0988,4.2631,.272;-3.078,-.4574,-1.4844;-3.7593,-.2134,-2.1183;-3.4297,-.2138,-.5951;-1.9595,-3.0097,-.96;-2.4627,-2.2091,-1.1912;-1.1004,-2.8734,-1.3991;-2.1954,2.1912,1.5446;-1.8314,2.7015,.7785;-2.0802,2.7458,2.3221;-3.9035,.0942,1.0267;-3.3684,.8778,1.2613;-3.4702,-.6348,1.4838;2.6978,-2.4901,-.3869;3.042,-1.5797,-.3051;1.9496,-2.4131,-1.0114;-.4214,.2968,-1.4957;-1.3793,.1348,-1.6252;-.3162,.3069,-.5128;1.4828,-3.0763,1.9376;1.7675,-2.3849,2.5433;1.9388,-2.86,1.0867;-.2518,.2612,1.203;-.6002,-.6514,1.3858;-.9634,.8908,1.4376;.5052,-2.1867,-2.0361;.6736,-2.2594,-2.9811;.2228,-1.2519,-1.8879;2.1126,1.5072,1.8186;2.7318,1.0349,1.2315;-1.4039,-2.534,.7005;1.2732,1.0139,1.71;-.2016,-2.6221,1.6939; 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 3212 GEPOL Volume 1717.6829 GEPOL Surface-area 1327.5459 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1144.34280770 1466.85044502 -2611.19325272 -4502.43423858 1891.24098585 -0.10576267 -2281.41117119 1137.06836349 2.00639754 74.999868422711 74.999868422711 149.999736845423 -75.160617031164 -6.713362136907 -81.873979168071 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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25 27 25 33 27 37 28 29 28 30 28 39 30 34 31 32 31 33 31 44 34 35 34 36 34 43 37 38 37 39 40 41 40 43 -0.021053732 -1144.217817998479 0.53663 -0.20200 0.33463 3.05608 0.69751 3.75359 -0.90277 -0.21170 -1.11446 3.92981 9.98879 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:-1.0973,-2.2356,1.5835;-.1572,3.4895,-.3172;1.7824,2.8214,.8049;3.5393,.1467,-.1876;4.4755,.3289,-.3155;2.127,1.6569,-1.9462;1.9895,2.3993,-1.3267;3.0707,.6581,-.8905;1.2642,1.2161,-1.9693;-1.0809,3.3376,-.6067;-1.0188,2.5332,-1.1367;1.5635,3.4816,.0992;2.0945,4.2631,.2804;-3.0742,-.4565,-1.4877;-3.7589,-.22,-2.1202;-3.4289,-.2203,-.5981;-1.9601,-3.0114,-.9571;-2.4591,-2.2088,-1.191;-1.1004,-2.8736,-1.394;-2.1968,2.1922,1.5437;-1.8342,2.7005,.7764;-2.0885,2.7509,2.3206;-3.9055,.0999,1.0174;-3.3694,.8817,1.2523;-3.4807,-.6247,1.4868;2.7007,-2.4943,-.3905;3.0419,-1.583,-.3095;1.9527,-2.4172,-1.0153;-.4187,.2973,-1.4917;-1.3761,.1346,-1.6237;-.3137,.3028,-.5093;1.4831,-3.0763,1.9375;1.7712,-2.3862,2.5425;1.9371,-2.8603,1.0866;-.2475,.263,1.2077;-.5973,-.6477,1.3896;-.9597,.8914,1.4427;.5093,-2.1878,-2.0366;.6682,-2.2614,-2.9829;.2269,-1.2541,-1.8881;2.119,1.505,1.8224;2.7345,1.0331,1.2301;-1.4009,-2.5348,.7018;1.2794,1.0115,1.716;-.2017,-2.6216,1.6994; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 1065 RIJ-ON(X) (HFX calculated with O(N)) on functions 1065 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 285 ENuc 1466.4471860592 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 3.092e-02 Time for diagonalization 0.015 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.030 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:-1.0973,-2.2356,1.5835;-.1572,3.4895,-.3172;1.7824,2.8214,.8049;3.5393,.1467,-.1876;4.4755,.3289,-.3155;2.127,1.6569,-1.9462;1.9895,2.3993,-1.3267;3.0707,.6581,-.8905;1.2642,1.2161,-1.9693;-1.0809,3.3376,-.6067;-1.0188,2.5332,-1.1367;1.5635,3.4816,.0992;2.0945,4.2631,.2804;-3.0742,-.4565,-1.4877;-3.7589,-.22,-2.1202;-3.4289,-.2203,-.5981;-1.9601,-3.0114,-.9571;-2.4591,-2.2088,-1.191;-1.1004,-2.8736,-1.394;-2.1968,2.1922,1.5437;-1.8342,2.7005,.7764;-2.0885,2.7509,2.3206;-3.9055,.0999,1.0174;-3.3694,.8817,1.2523;-3.4807,-.6247,1.4868;2.7007,-2.4943,-.3905;3.0419,-1.583,-.3095;1.9527,-2.4172,-1.0153;-.4187,.2973,-1.4917;-1.3761,.1346,-1.6237;-.3137,.3028,-.5093;1.4831,-3.0763,1.9375;1.7712,-2.3862,2.5425;1.9371,-2.8603,1.0866;-.2475,.263,1.2077;-.5973,-.6477,1.3896;-.9597,.8914,1.4427;.5093,-2.1878,-2.0366;.6682,-2.2614,-2.9829;.2269,-1.2541,-1.8881;2.119,1.505,1.8224;2.7345,1.0331,1.2301;-1.4009,-2.5348,.7018;1.2794,1.0115,1.716;-.2017,-2.6216,1.6994; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 3216 GEPOL Volume 1717.9166 GEPOL Surface-area 1328.1684 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1144.34269984 1466.44718606 -2610.78988590 -4501.62237674 1890.83249084 -0.10586396 -2281.42674216 1137.08404232 2.00638357 74.999867041028 74.999867041028 149.999734082055 -75.162349466966 -6.713256241892 -81.875605708858 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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27 25 33 27 37 28 29 28 30 28 39 30 34 31 32 31 33 31 44 34 35 34 36 34 43 37 38 37 39 40 41 40 43 -0.021036946 -1144.217871469322 0.51716 -0.20534 0.31183 3.05121 0.69814 3.74935 -0.89311 -0.21090 -1.10401 3.92093 9.96622 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:-1.0973,-2.2379,1.5883;-.1603,3.4922,-.3153;1.7809,2.82,.8104;3.5334,.1437,-.1947;4.4692,.327,-.3245;2.1229,1.6626,-1.9493;1.9881,2.4034,-1.3276;3.0648,.6576,-.8956;1.2593,1.2229,-1.9684;-1.0831,3.341,-.6078;-1.0181,2.5372,-1.1384;1.5612,3.4811,.1062;2.0905,4.263,.2909;-3.0701,-.4594,-1.4916;-3.7572,-.2295,-2.124;-3.4232,-.2178,-.6026;-1.9597,-3.0133,-.9532;-2.4563,-2.2098,-1.1898;-1.0999,-2.8759,-1.39;-2.1986,2.1934,1.5427;-1.8365,2.7013,.7752;-2.099,2.7555,2.3182;-3.9094,.1064,1.0069;-3.3725,.8877,1.2424;-3.4927,-.6159,1.4876;2.7042,-2.4997,-.3948;3.0424,-1.5869,-.3151;1.9561,-2.4241,-1.0198;-.4153,.2966,-1.4881;-1.3724,.1347,-1.6221;-.3115,.3053,-.5058;1.4852,-3.0766,1.9385;1.777,-2.3862,2.5413;1.9385,-2.8645,1.0868;-.2429,.2651,1.2135;-.594,-.6443,1.395;-.9556,.8928,1.4477;.5127,-2.1907,-2.0378;.6626,-2.2635,-2.9857;.2319,-1.2573,-1.8865;2.1277,1.5018,1.8257;2.7384,1.0291,1.2289;-1.4038,-2.5354,.7073;1.287,1.0095,1.7226;-.2007,-2.6218,1.7011; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 1065 RIJ-ON(X) (HFX calculated with O(N)) on functions 1065 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 285 ENuc 1465.7823859960 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 3.107e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 sec Total time needed 0.031 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:-1.0973,-2.2379,1.5883;-.1603,3.4922,-.3153;1.7809,2.82,.8104;3.5334,.1437,-.1947;4.4692,.327,-.3245;2.1229,1.6626,-1.9493;1.9881,2.4034,-1.3276;3.0648,.6576,-.8956;1.2593,1.2229,-1.9684;-1.0831,3.341,-.6078;-1.0181,2.5372,-1.1384;1.5612,3.4811,.1062;2.0905,4.263,.2909;-3.0701,-.4594,-1.4916;-3.7572,-.2295,-2.124;-3.4232,-.2178,-.6026;-1.9597,-3.0133,-.9532;-2.4563,-2.2098,-1.1898;-1.0999,-2.8759,-1.39;-2.1986,2.1934,1.5427;-1.8365,2.7013,.7752;-2.099,2.7555,2.3182;-3.9094,.1064,1.0069;-3.3725,.8877,1.2424;-3.4927,-.6159,1.4876;2.7042,-2.4997,-.3948;3.0424,-1.5869,-.3151;1.9561,-2.4241,-1.0198;-.4153,.2966,-1.4881;-1.3724,.1347,-1.6221;-.3115,.3053,-.5058;1.4852,-3.0766,1.9385;1.777,-2.3862,2.5413;1.9385,-2.8645,1.0868;-.2429,.2651,1.2135;-.594,-.6443,1.395;-.9556,.8928,1.4477;.5127,-2.1907,-2.0378;.6626,-2.2635,-2.9857;.2319,-1.2573,-1.8865;2.1277,1.5018,1.8257;2.7384,1.0291,1.2289;-1.4038,-2.5354,.7073;1.287,1.0095,1.7226;-.2007,-2.6218,1.7011; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 3216 GEPOL Volume 1718.4945 GEPOL Surface-area 1329.0778 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34255930 1465.78238600 -2610.12494529 -4500.30032159 1890.17537629 -0.10602238 -2281.42875875 1137.08619945 2.00638154 74.999868492855 74.999868492855 149.999736985709 -75.162243715525 -6.712964420960 -81.875208136485 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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33 27 37 28 29 28 30 28 39 30 34 31 32 31 33 31 44 34 35 34 36 34 43 37 38 37 39 40 41 40 43 -0.021012726 -1144.217904675113 0.49193 -0.20919 0.28273 3.06152 0.70124 3.76276 -0.88630 -0.21073 -1.09703 3.92961 9.98826 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:-1.0978,-2.2386,1.5921;-.1612,3.493,-.3147;1.7824,2.8194,.8147;3.5295,.1427,-.1995;4.4654,.3255,-.3306;2.1188,1.6668,-1.9501;1.9841,2.4068,-1.3277;3.0603,.6576,-.8992;1.2552,1.227,-1.9697;-1.0837,3.3431,-.6084;-1.0195,2.539,-1.1384;1.5599,3.4811,.1121;2.0886,4.2633,.297;-3.0669,-.4615,-1.4927;-3.7524,-.2337,-2.1279;-3.4238,-.2191,-.6049;-1.9595,-3.0142,-.9505;-2.4558,-2.2104,-1.1872;-1.0999,-2.8785,-1.3879;-2.201,2.195,1.5415;-1.838,2.7037,.7748;-2.1039,2.7569,2.3166;-3.9137,.112,1.0017;-3.376,.8934,1.2371;-3.4969,-.6112,1.4811;2.7065,-2.5038,-.398;3.044,-1.5905,-.3187;1.958,-2.4287,-1.0227;-.4122,.2969,-1.4861;-1.3693,.135,-1.6203;-.3082,.3055,-.5039;1.4878,-3.0774,1.9384;1.7801,-2.3869,2.5411;1.9404,-2.8655,1.0864;-.2417,.2669,1.2175;-.5924,-.6422,1.3999;-.9549,.8946,1.4501;.5126,-2.193,-2.0386;.6624,-2.2656,-2.9865;.2328,-1.2595,-1.8868;2.1331,1.499,1.8278;2.7424,1.0272,1.2293;-1.4037,-2.5362,.7107;1.2921,1.0075,1.7251;-.2007,-2.6223,1.7047; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 1065 RIJ-ON(X) (HFX calculated with O(N)) on functions 1065 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 285 ENuc 1465.3076513674 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 3.119e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.031 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:-1.0978,-2.2386,1.5921;-.1612,3.493,-.3147;1.7824,2.8194,.8147;3.5295,.1427,-.1995;4.4654,.3255,-.3306;2.1188,1.6668,-1.9501;1.9841,2.4068,-1.3277;3.0603,.6576,-.8992;1.2552,1.227,-1.9697;-1.0837,3.3431,-.6084;-1.0195,2.539,-1.1384;1.5599,3.4811,.1121;2.0886,4.2633,.297;-3.0669,-.4615,-1.4927;-3.7524,-.2337,-2.1279;-3.4238,-.2191,-.6049;-1.9595,-3.0142,-.9505;-2.4558,-2.2104,-1.1872;-1.0999,-2.8785,-1.3879;-2.201,2.195,1.5415;-1.838,2.7037,.7748;-2.1039,2.7569,2.3166;-3.9137,.112,1.0017;-3.376,.8934,1.2371;-3.4969,-.6112,1.4811;2.7065,-2.5038,-.398;3.044,-1.5905,-.3187;1.958,-2.4287,-1.0227;-.4122,.2969,-1.4861;-1.3693,.135,-1.6203;-.3082,.3055,-.5039;1.4878,-3.0774,1.9384;1.7801,-2.3869,2.5411;1.9404,-2.8655,1.0864;-.2417,.2669,1.2175;-.5924,-.6422,1.3999;-.9549,.8946,1.4501;.5126,-2.193,-2.0386;.6624,-2.2656,-2.9865;.2328,-1.2595,-1.8868;2.1331,1.499,1.8278;2.7424,1.0272,1.2293;-1.4037,-2.5362,.7107;1.2921,1.0075,1.7251;-.2007,-2.6223,1.7047; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 3218 GEPOL Volume 1718.9009 GEPOL Surface-area 1329.6960 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34248990 1465.30765137 -2609.65014127 -4499.35311498 1889.70297371 -0.10605778 -2281.42283442 1137.08034452 2.00638666 74.999866607204 74.999866607204 149.999733214408 -75.161478207271 -6.712742142893 -81.874220350165 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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25 27 25 33 27 37 28 29 28 30 28 39 30 34 31 32 31 33 31 44 34 35 34 36 34 43 37 38 37 39 40 41 40 43 -0.020995363 -1144.217928225752 0.48938 -0.21119 0.27819 3.05921 0.70343 3.76264 -0.89335 -0.21193 -1.10528 3.93147 9.99300 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:-1.0996,-2.2444,1.6267;-.1702,3.5012,-.3029;1.7964,2.8108,.8511;3.4961,.1329,-.2477;4.4318,.3136,-.3888;2.0796,1.7055,-1.9608;1.9578,2.4344,-1.3243;3.021,.6621,-.9331;1.2146,1.2663,-1.9717;-1.0887,3.3617,-.6116;-1.0259,2.558,-1.142;1.5489,3.4812,.1656;2.0698,4.2672,.3574;-3.0365,-.4802,-1.5073;-3.7141,-.2787,-2.1622;-3.4176,-.2215,-.6306;-1.9577,-3.0214,-.9247;-2.4482,-2.2151,-1.1675;-1.0963,-2.9002,-1.3621;-2.2179,2.2053,1.5311;-1.8557,2.7198,.7676;-2.16,2.7788,2.2988;-3.9457,.1632,.9457;-3.402,.942,1.1896;-3.551,-.5656,1.4397;2.7285,-2.5395,-.4267;3.053,-1.62,-.3526;1.976,-2.4747,-1.0482;-.3843,.2955,-1.4666;-1.3401,.1347,-1.608;-.2833,.3066,-.4853;1.5099,-3.0825,1.9369;1.8133,-2.3901,2.5336;1.9587,-2.8826,1.081;-.2292,.2817,1.2552;-.5831,-.6241,1.4372;-.9445,.9106,1.4752;.5152,-2.2152,-2.045;.6481,-2.2838,-2.9962;.2464,-1.2803,-1.883;2.1831,1.4723,1.8467;2.7716,1.0064,1.2242;-1.4046,-2.5406,.744;1.3352,.9922,1.756;-.1978,-2.6241,1.7309; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 1065 RIJ-ON(X) (HFX calculated with O(N)) on functions 1065 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 285 ENuc 1461.3279757852 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 3.198e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.031 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:-1.0996,-2.2444,1.6267;-.1702,3.5012,-.3029;1.7964,2.8108,.8511;3.4961,.1329,-.2477;4.4318,.3136,-.3888;2.0796,1.7055,-1.9608;1.9578,2.4344,-1.3243;3.021,.6621,-.9331;1.2146,1.2663,-1.9717;-1.0887,3.3617,-.6116;-1.0259,2.558,-1.142;1.5489,3.4812,.1656;2.0698,4.2672,.3574;-3.0365,-.4802,-1.5073;-3.7141,-.2787,-2.1622;-3.4176,-.2215,-.6306;-1.9577,-3.0214,-.9247;-2.4482,-2.2151,-1.1675;-1.0963,-2.9002,-1.3621;-2.2179,2.2053,1.5311;-1.8557,2.7198,.7676;-2.16,2.7788,2.2988;-3.9457,.1632,.9457;-3.402,.942,1.1896;-3.551,-.5656,1.4397;2.7285,-2.5395,-.4267;3.053,-1.62,-.3526;1.976,-2.4747,-1.0482;-.3843,.2955,-1.4666;-1.3401,.1347,-1.608;-.2833,.3066,-.4853;1.5099,-3.0825,1.9369;1.8133,-2.3901,2.5336;1.9587,-2.8826,1.081;-.2292,.2817,1.2552;-.5831,-.6241,1.4372;-.9445,.9106,1.4752;.5152,-2.2152,-2.045;.6481,-2.2838,-2.9962;.2464,-1.2803,-1.883;2.1831,1.4723,1.8467;2.7716,1.0064,1.2242;-1.4046,-2.5406,.744;1.3352,.9922,1.756;-.1978,-2.6241,1.7309; 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 3231 GEPOL Volume 1723.3743 GEPOL Surface-area 1335.4136 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.6s -1144.34161325 1461.32797579 -2605.66958904 -4491.44654966 1885.77696063 -0.10647198 -2281.37103757 1137.02942432 2.00643096 74.999861632959 74.999861632959 149.999723265918 -75.154807509409 -6.710858579582 -81.865666088990 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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1.6645 0.8042 0.8128 1.6135 0.7777 0.8219 1.6494 0.8176 0.8086 1.6932 0.7648 0.8038 1.6059 0.8188 0.8320 0.8126 0.8221 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.1812 0.6783 0.6709 0.6756 0.1304 0.6279 0.1805 0.7641 0.6381 0.1279 0.1235 0.6934 0.1680 0.7138 0.1213 0.7501 0.1699 0.7625 0.7633 0.6326 0.1187 0.1312 0.1694 0.7005 0.7031 0.1530 0.1169 0.6288 0.7601 0.1265 0.1335 0.6722 0.7688 0.6899 0.6846 0.1697 0.1321 0.6662 0.6448 0.1559 0.1618 0.7779 0.6524 0.1513 0.6300 0.6680 0.1299 0.7636 0.6403 0.6957 0.6840 0 35 0 42 0 44 1 9 1 11 2 11 2 40 3 4 3 7 3 26 3 41 5 6 5 7 5 8 6 11 9 10 9 20 11 12 13 14 13 15 13 17 13 29 15 22 16 17 16 18 16 42 18 37 19 20 19 21 19 23 19 36 22 23 22 24 25 26 25 27 25 33 27 37 28 29 28 30 28 39 30 34 31 32 31 33 31 44 34 35 34 36 34 43 37 38 37 39 40 41 40 43 -0.020848079 -1144.217881114940 0.41242 -0.23505 0.17737 3.05562 0.72492 3.78053 -0.92169 -0.21910 -1.14078 3.95288 10.04742 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:-1.0974,-2.2413,1.616;-.1659,3.4974,-.3052;1.7926,2.8133,.8399;3.5081,.137,-.2339;4.4437,.3179,-.3721;2.0904,1.6933,-1.9565;1.9658,2.425,-1.3233;3.034,.6622,-.9227;1.2263,1.2528,-1.9687;-1.0858,3.3558,-.6094;-1.0238,2.5525,-1.1408;1.5534,3.4811,.1493;2.0766,4.266,.3387;-3.0463,-.4745,-1.5017;-3.7237,-.2634,-2.1522;-3.4197,-.2159,-.6234;-1.9579,-3.0182,-.9314;-2.4506,-2.2131,-1.1726;-1.0976,-2.8934,-1.37;-2.2121,2.2011,1.5338;-1.8495,2.7141,.7696;-2.1461,2.7728,2.3036;-3.9353,.147,.9635;-3.3936,.926,1.2052;-3.5324,-.5807,1.45;2.7215,-2.5273,-.4172;3.0494,-1.6098,-.3426;1.9695,-2.4606,-1.0386;-.3931,.2936,-1.4729;-1.3495,.1334,-1.612;-.2919,.3052,-.4913;1.5037,-3.0808,1.9362;1.8034,-2.3891,2.5347;1.9536,-2.8769,1.0815;-.2346,.2766,1.243;-.5881,-.6303,1.4243;-.9488,.9059,1.4664;.5131,-2.2096,-2.0421;.6532,-2.2788,-2.992;.2416,-1.275,-1.8831;2.1665,1.4797,1.8396;2.7599,1.0116,1.2232;-1.4028,-2.5382,.734;1.3196,.9978,1.7466;-.1978,-2.6228,1.7222; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 1065 RIJ-ON(X) (HFX calculated with O(N)) on functions 1065 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 285 ENuc 1462.8706176720 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 3.169e-02 Time for diagonalization 0.015 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.030 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:-1.0974,-2.2413,1.616;-.1659,3.4974,-.3052;1.7926,2.8133,.8399;3.5081,.137,-.2339;4.4437,.3179,-.3721;2.0904,1.6933,-1.9565;1.9658,2.425,-1.3233;3.034,.6622,-.9227;1.2263,1.2528,-1.9687;-1.0858,3.3558,-.6094;-1.0238,2.5525,-1.1408;1.5534,3.4811,.1493;2.0766,4.266,.3387;-3.0463,-.4745,-1.5017;-3.7237,-.2634,-2.1522;-3.4197,-.2159,-.6234;-1.9579,-3.0182,-.9314;-2.4506,-2.2131,-1.1726;-1.0976,-2.8934,-1.37;-2.2121,2.2011,1.5338;-1.8495,2.7141,.7696;-2.1461,2.7728,2.3036;-3.9353,.147,.9635;-3.3936,.926,1.2052;-3.5324,-.5807,1.45;2.7215,-2.5273,-.4172;3.0494,-1.6098,-.3426;1.9695,-2.4606,-1.0386;-.3931,.2936,-1.4729;-1.3495,.1334,-1.612;-.2919,.3052,-.4913;1.5037,-3.0808,1.9362;1.8034,-2.3891,2.5347;1.9536,-2.8769,1.0815;-.2346,.2766,1.243;-.5881,-.6303,1.4243;-.9488,.9059,1.4664;.5131,-2.2096,-2.0421;.6532,-2.2788,-2.992;.2416,-1.275,-1.8831;2.1665,1.4797,1.8396;2.7599,1.0116,1.2232;-1.4028,-2.5382,.734;1.3196,.9978,1.7466;-.1978,-2.6228,1.7222; 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 3225 GEPOL Volume 1721.3463 GEPOL Surface-area 1333.1680 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34203215 1462.87061767 -2607.21264983 -4494.50698956 1887.29433973 -0.10634353 -2281.39850643 1137.05647428 2.00640738 74.999865194637 74.999865194637 149.999730389273 -75.158452996476 -6.711693143712 -81.870146140188 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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27 37 28 29 28 30 28 39 30 34 31 32 31 33 31 44 34 35 34 36 34 43 37 38 37 39 40 41 40 43 -0.020903870 -1144.217968828579 0.43157 -0.22792 0.20366 3.06180 0.71900 3.78080 -0.91827 -0.21757 -1.13585 3.95298 10.04769 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:-1.0948,-2.2389,1.614;-.1634,3.495,-.3031;1.7929,2.8129,.838;3.5125,.1388,-.2334;4.4476,.3197,-.3724;2.0906,1.6913,-1.9541;1.9665,2.4228,-1.3205;3.0371,.6631,-.9217;1.227,1.2497,-1.9648;-1.0835,3.3549,-.6077;-1.0227,2.5528,-1.1408;1.5553,3.4811,.1474;2.0784,4.266,.3368;-3.047,-.4709,-1.5001;-3.7221,-.2616,-2.1531;-3.4232,-.2127,-.6239;-1.958,-3.0159,-.9305;-2.4497,-2.2103,-1.1718;-1.0983,-2.8917,-1.3704;-2.21,2.1993,1.5336;-1.8462,2.7121,.7699;-2.1506,2.7733,2.3035;-3.9328,.1444,.9662;-3.3901,.9219,1.2077;-3.5298,-.5833,1.4517;2.72,-2.5234,-.4147;3.0473,-1.6061,-.341;1.9677,-2.4577,-1.0355;-.3939,.2894,-1.4736;-1.3509,.1317,-1.6129;-.2945,.3027,-.4919;1.5034,-3.08,1.9348;1.8036,-2.3889,2.5331;1.953,-2.8757,1.08;-.2376,.275,1.2405;-.5904,-.6323,1.4227;-.9518,.9044,1.4636;.5117,-2.2109,-2.0401;.6528,-2.2795,-2.9898;.2411,-1.2763,-1.8809;2.1623,1.4791,1.8368;2.755,1.0111,1.2192;-1.402,-2.5354,.7326;1.3147,.9981,1.7442;-.1957,-2.62,1.718; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 1065 RIJ-ON(X) (HFX calculated with O(N)) on functions 1065 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 285 ENuc 1463.5533260412 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 3.152e-02 Time for diagonalization 0.015 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.030 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:-1.0948,-2.2389,1.614;-.1634,3.495,-.3031;1.7929,2.8129,.838;3.5125,.1388,-.2334;4.4476,.3197,-.3724;2.0906,1.6913,-1.9541;1.9665,2.4228,-1.3205;3.0371,.6631,-.9217;1.227,1.2497,-1.9648;-1.0835,3.3549,-.6077;-1.0227,2.5528,-1.1408;1.5553,3.4811,.1474;2.0784,4.266,.3368;-3.047,-.4709,-1.5001;-3.7221,-.2616,-2.1531;-3.4232,-.2127,-.6239;-1.958,-3.0159,-.9305;-2.4497,-2.2103,-1.1718;-1.0983,-2.8917,-1.3704;-2.21,2.1993,1.5336;-1.8462,2.7121,.7699;-2.1506,2.7733,2.3035;-3.9328,.1444,.9662;-3.3901,.9219,1.2077;-3.5298,-.5833,1.4517;2.72,-2.5234,-.4147;3.0473,-1.6061,-.341;1.9677,-2.4577,-1.0355;-.3939,.2894,-1.4736;-1.3509,.1317,-1.6129;-.2945,.3027,-.4919;1.5034,-3.08,1.9348;1.8036,-2.3889,2.5331;1.953,-2.8757,1.08;-.2376,.275,1.2405;-.5904,-.6323,1.4227;-.9518,.9044,1.4636;.5117,-2.2109,-2.0401;.6528,-2.2795,-2.9898;.2411,-1.2763,-1.8809;2.1623,1.4791,1.8368;2.755,1.0111,1.2192;-1.402,-2.5354,.7326;1.3147,.9981,1.7442;-.1957,-2.62,1.718; 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 3225 GEPOL Volume 1720.5316 GEPOL Surface-area 1332.3309 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34221073 1463.55332604 -2607.89553677 -4495.87755698 1887.98202022 -0.10633869 -2281.42013475 1137.07792402 2.00638856 74.999867198470 74.999867198470 149.999734396940 -75.160893662306 -6.712140597636 -81.873034259942 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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27 37 28 29 28 30 28 39 30 34 31 32 31 33 31 44 34 35 34 36 34 43 37 38 37 39 40 41 40 43 -0.020926968 -1144.217995127143 0.42204 -0.22783 0.19421 3.06228 0.71827 3.78056 -0.92495 -0.21804 -1.14299 3.95433 10.05111 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:-1.0911,-2.2358,1.6143;-.1599,3.4952,-.3002;1.7913,2.8115,.84;3.5153,.1407,-.2383;4.45,.3222,-.3775;2.0858,1.692,-1.9512;1.9645,2.4231,-1.3164;3.0386,.6657,-.925;1.2224,1.2497,-1.9582;-1.0801,3.3548,-.6044;-1.0192,2.5545,-1.1402;1.5571,3.4811,.1499;2.0801,4.2655,.3414;-3.0455,-.4693,-1.5027;-3.7193,-.2617,-2.1567;-3.4189,-.2039,-.6282;-1.958,-3.0134,-.9259;-2.4484,-2.2075,-1.1683;-1.098,-2.8895,-1.3656;-2.2116,2.1983,1.532;-1.8477,2.711,.7684;-2.1565,2.7733,2.3016;-3.9328,.1451,.9625;-3.3903,.9218,1.2052;-3.5333,-.5816,1.452;2.7203,-2.521,-.4145;3.0466,-1.6038,-.3419;1.9679,-2.4566,-1.0349;-.392,.2831,-1.4723;-1.3492,.1273,-1.613;-.2951,.2971,-.4902;1.5053,-3.0789,1.9319;1.8083,-2.3891,2.5301;1.9548,-2.8752,1.0769;-.242,.2749,1.2406;-.5956,-.6326,1.4216;-.9553,.9053,1.4641;.5107,-2.2151,-2.0368;.6486,-2.2847,-2.9869;.2398,-1.2806,-1.878;2.1601,1.4745,1.8328;2.7524,1.0067,1.2147;-1.3986,-2.5322,.7331;1.3123,.9938,1.7413;-.1924,-2.6163,1.718; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 1065 RIJ-ON(X) (HFX calculated with O(N)) on functions 1065 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 285 ENuc 1464.1930365462 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 3.134e-02 Time for diagonalization 0.017 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.031 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:-1.0911,-2.2358,1.6143;-.1599,3.4952,-.3002;1.7913,2.8115,.84;3.5153,.1407,-.2383;4.45,.3222,-.3775;2.0858,1.692,-1.9512;1.9645,2.4231,-1.3164;3.0386,.6657,-.925;1.2224,1.2497,-1.9582;-1.0801,3.3548,-.6044;-1.0192,2.5545,-1.1402;1.5571,3.4811,.1499;2.0801,4.2655,.3414;-3.0455,-.4693,-1.5027;-3.7193,-.2617,-2.1567;-3.4189,-.2039,-.6282;-1.958,-3.0134,-.9259;-2.4484,-2.2075,-1.1683;-1.098,-2.8895,-1.3656;-2.2116,2.1983,1.532;-1.8477,2.711,.7684;-2.1565,2.7733,2.3016;-3.9328,.1451,.9625;-3.3903,.9218,1.2052;-3.5333,-.5816,1.452;2.7203,-2.521,-.4145;3.0466,-1.6038,-.3419;1.9679,-2.4566,-1.0349;-.392,.2831,-1.4723;-1.3492,.1273,-1.613;-.2951,.2971,-.4902;1.5053,-3.0789,1.9319;1.8083,-2.3891,2.5301;1.9548,-2.8752,1.0769;-.242,.2749,1.2406;-.5956,-.6326,1.4216;-.9553,.9053,1.4641;.5107,-2.2151,-2.0368;.6486,-2.2847,-2.9869;.2398,-1.2806,-1.878;2.1601,1.4745,1.8328;2.7524,1.0067,1.2147;-1.3986,-2.5322,.7331;1.3123,.9938,1.7413;-.1924,-2.6163,1.718; 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 3223 GEPOL Volume 1719.8162 GEPOL Surface-area 1331.6218 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34237922 1464.19303655 -2608.53541577 -4497.15640528 1888.62098951 -0.10629901 -2281.43146887 1137.08908965 2.00637882 74.999869661042 74.999869661042 149.999739322085 -75.162656922002 -6.712600376141 -81.875257298143 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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27 25 33 27 37 28 29 28 30 28 39 30 34 31 32 31 33 31 44 34 35 34 36 34 43 37 38 37 39 40 41 40 43 -0.020947888 -1144.218006396672 0.41365 -0.23116 0.18249 3.06838 0.71843 3.78682 -0.92317 -0.21943 -1.14260 3.95965 10.06463 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:-1.0911,-2.2358,1.6143;-.1599,3.4952,-.3002;1.7913,2.8115,.84;3.5153,.1407,-.2383;4.45,.3222,-.3775;2.0858,1.692,-1.9512;1.9645,2.4231,-1.3164;3.0386,.6657,-.925;1.2224,1.2497,-1.9582;-1.0801,3.3548,-.6044;-1.0192,2.5545,-1.1402;1.5571,3.4811,.1499;2.0801,4.2655,.3414;-3.0455,-.4693,-1.5027;-3.7193,-.2617,-2.1567;-3.4189,-.2039,-.6282;-1.958,-3.0134,-.9259;-2.4484,-2.2075,-1.1683;-1.098,-2.8895,-1.3656;-2.2116,2.1983,1.532;-1.8477,2.711,.7684;-2.1565,2.7733,2.3016;-3.9328,.1451,.9625;-3.3903,.9218,1.2052;-3.5333,-.5816,1.452;2.7203,-2.521,-.4145;3.0466,-1.6038,-.3419;1.9679,-2.4566,-1.0349;-.392,.2831,-1.4723;-1.3492,.1273,-1.613;-.2951,.2971,-.4902;1.5053,-3.0789,1.9319;1.8083,-2.3891,2.5301;1.9548,-2.8752,1.0769;-.242,.2749,1.2406;-.5956,-.6326,1.4216;-.9553,.9053,1.4641;.5107,-2.2151,-2.0368;.6486,-2.2847,-2.9869;.2398,-1.2806,-1.878;2.1601,1.4745,1.8328;2.7524,1.0067,1.2147;-1.3986,-2.5322,.7331;1.3123,.9938,1.7413;-.1924,-2.6163,1.718; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 1065 RIJ-ON(X) (HFX calculated with O(N)) on functions 1065 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 285 ENuc 1464.1930365462 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 3.134e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.031 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:-1.0911,-2.2358,1.6143;-.1599,3.4952,-.3002;1.7913,2.8115,.84;3.5153,.1407,-.2383;4.45,.3222,-.3775;2.0858,1.692,-1.9512;1.9645,2.4231,-1.3164;3.0386,.6657,-.925;1.2224,1.2497,-1.9582;-1.0801,3.3548,-.6044;-1.0192,2.5545,-1.1402;1.5571,3.4811,.1499;2.0801,4.2655,.3414;-3.0455,-.4693,-1.5027;-3.7193,-.2617,-2.1567;-3.4189,-.2039,-.6282;-1.958,-3.0134,-.9259;-2.4484,-2.2075,-1.1683;-1.098,-2.8895,-1.3656;-2.2116,2.1983,1.532;-1.8477,2.711,.7684;-2.1565,2.7733,2.3016;-3.9328,.1451,.9625;-3.3903,.9218,1.2052;-3.5333,-.5816,1.452;2.7203,-2.521,-.4145;3.0466,-1.6038,-.3419;1.9679,-2.4566,-1.0349;-.392,.2831,-1.4723;-1.3492,.1273,-1.613;-.2951,.2971,-.4902;1.5053,-3.0789,1.9319;1.8083,-2.3891,2.5301;1.9548,-2.8752,1.0769;-.242,.2749,1.2406;-.5956,-.6326,1.4216;-.9553,.9053,1.4641;.5107,-2.2151,-2.0368;.6486,-2.2847,-2.9869;.2398,-1.2806,-1.878;2.1601,1.4745,1.8328;2.7524,1.0067,1.2147;-1.3986,-2.5322,.7331;1.3123,.9938,1.7413;-.1924,-2.6163,1.718; 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 3223 GEPOL Volume 1719.8162 GEPOL Surface-area 1331.6218 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34235120 1464.19303655 -2608.53538774 -4497.15487950 1888.61949176 -0.10630060 -2281.42971466 1137.08736347 2.00638033 74.999869655988 74.999869655988 149.999739311976 -75.162608985400 -6.712599376087 -81.875208361487 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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