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:-1.8696,-.6582,.7575;1.8602,-2.7407,-3.0599;2.1975,1.2602,.8924;-.5441,1.3403,-.4582;-1.0363,.5917,-.0408;.3347,.063,3.7458;.3669,-.7086,3.1471;-.6316,2.0858,.1745;-.5557,.4271,3.5918;1.3718,-2.1314,-2.4971;1.7125,-1.2363,-2.7305;2.1193,.8472,.0112;1.1693,.9665,-.2055;.2105,-2.0026,1.8771;.9729,-2.0128,1.2365;.0812,-2.9137,2.1579;2.225,-1.8548,.1845;2.263,-.8712,.153;1.9236,-2.0943,-.7111;-.6757,3.1683,1.6098;.1968,2.911,1.9587;-1.2898,2.601,2.1058;-2.1618,1.0928,2.8604;-2.9877,1.0231,3.3479;-2.2343,.4593,2.1197;-1.2556,-1.5165,-3.299;-.3784,-1.8518,-3.0359;-1.1283,-.5507,-3.3167;1.7488,1.9874,2.5149;2.3781,2.3728,3.1318;1.2865,1.267,3.0109;-2.9591,-2.0291,-1.2787;-2.3341,-1.84,-2.0206;-3.7744,-1.5819,-1.5265;-.5227,1.189,-3.1197;-.6176,1.3507,-2.153;-.8793,1.967,-3.5589;2.1589,.4292,-3.026;2.3948,.7141,-2.1345;-1.1561,-1.2295,1.1173;1.2586,.7893,-3.1519;-2.3155,-1.1771,.0439; 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 1295.4211882194 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 3.010e-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:-1.8696,-.6582,.7575;1.8602,-2.7407,-3.0599;2.1975,1.2602,.8924;-.5441,1.3403,-.4582;-1.0363,.5917,-.0408;.3347,.063,3.7458;.3669,-.7086,3.1471;-.6316,2.0858,.1745;-.5557,.4271,3.5918;1.3718,-2.1314,-2.4971;1.7125,-1.2363,-2.7305;2.1193,.8472,.0112;1.1693,.9665,-.2055;.2105,-2.0026,1.8771;.9729,-2.0128,1.2365;.0812,-2.9137,2.1579;2.225,-1.8548,.1845;2.263,-.8712,.153;1.9236,-2.0943,-.7111;-.6757,3.1683,1.6098;.1968,2.911,1.9587;-1.2898,2.601,2.1058;-2.1618,1.0928,2.8604;-2.9877,1.0231,3.3479;-2.2343,.4593,2.1197;-1.2556,-1.5165,-3.299;-.3784,-1.8518,-3.0359;-1.1283,-.5507,-3.3167;1.7488,1.9874,2.5149;2.3781,2.3728,3.1318;1.2865,1.267,3.0109;-2.9591,-2.0291,-1.2787;-2.3341,-1.84,-2.0206;-3.7744,-1.5819,-1.5265;-.5227,1.189,-3.1197;-.6176,1.3507,-2.153;-.8793,1.967,-3.5589;2.1589,.4292,-3.026;2.3948,.7141,-2.1345;-1.1561,-1.2295,1.1173;1.2586,.7893,-3.1519;-2.3155,-1.1771,.0439; 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 2973 GEPOL Volume 1598.2698 GEPOL Surface-area 1220.1988 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1068.05507676 1295.42118822 -2363.47626498 -4056.45566425 1692.97939928 -0.08367939 -2129.33744628 1061.28236952 2.00638163 70.000130020056 70.000130020056 140.000260040113 -70.153618090877 -6.267657413857 -76.421275504734 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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23.9401 24.2183 24.3742 24.5092 24.9142 25.1111 25.2794 25.5382 25.6388 25.8066 26.1183 26.3132 26.5623 26.7958 27.0182 27.1845 27.3379 27.5664 27.8754 28.2226 28.2560 28.4685 28.8019 28.9069 29.0920 29.4644 29.7232 30.0751 30.2111 30.2989 30.6160 30.8985 31.0249 31.1055 31.4992 31.7616 32.0763 32.1470 32.4625 32.8108 32.8320 32.9440 33.2288 33.3261 33.4978 33.6996 33.9307 34.2910 34.6440 35.2027 35.5216 36.9542 37.3488 37.9962 38.0684 38.7051 38.8555 39.0340 39.5758 40.3829 40.8321 46.6407 46.8038 47.8092 48.0380 48.0777 48.1623 48.2492 48.2629 48.3013 48.3515 48.3598 48.4234 48.4822 48.5074 48.5288 48.5663 48.5928 48.6209 48.6449 48.7276 48.7566 48.8064 48.8321 48.8627 48.9020 48.9444 48.9611 48.9844 49.0118 49.0937 49.1008 49.2742 49.3653 49.4383 49.9239 50.2796 50.5745 50.8337 50.8718 51.2144 51.6569 52.1872 52.8830 53.0576 53.4121 53.6612 53.7990 53.9765 54.0924 54.3342 54.6231 54.9551 55.3468 55.4968 55.9475 56.2703 67.8505 68.1221 68.6693 68.8897 69.0821 69.3448 69.7047 69.7741 69.9169 70.2090 70.3748 70.8616 71.9299 72.7334 73.3355 73.7095 74.0274 74.1573 74.4376 74.6545 74.9254 75.0558 75.5357 75.6231 75.8636 76.1751 76.5120 76.5752 686.9067 687.3520 690.7893 691.0295 692.2034 692.4446 693.7813 694.0227 695.1016 695.7113 695.9596 696.5328 696.6433 697.3817 -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 -0.948347 0.468016 0.458063 -0.939995 0.467448 -0.939585 0.456961 0.457611 0.451337 -0.894386 0.464153 -0.943845 0.456019 -0.903166 0.473132 0.468150 -0.949194 0.456561 0.451378 -0.932980 0.449494 0.451768 -0.894095 0.470306 0.472029 -0.940645 0.453065 0.453432 -0.903148 0.466195 0.466188 -0.919197 0.462256 0.457851 -0.899650 0.477892 0.469604 -0.917725 0.453330 0.467075 0.458165 0.468479 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 8.9483 0.5320 0.5419 8.9400 0.5326 8.9396 0.5430 0.5424 0.5487 8.8944 0.5358 8.9438 0.5440 8.9032 0.5269 0.5318 8.9492 0.5434 0.5486 8.9330 0.5505 0.5482 8.8941 0.5297 0.5280 8.9406 0.5469 0.5466 8.9031 0.5338 0.5338 8.9192 0.5377 0.5421 8.8997 0.5221 0.5304 8.9177 0.5467 0.5329 0.5418 0.5315 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 -0.9483 0.4680 0.4581 -0.9400 0.4674 -0.9396 0.4570 0.4576 0.4513 -0.8944 0.4642 -0.9438 0.4560 -0.9032 0.4731 0.4682 -0.9492 0.4566 0.4514 -0.9330 0.4495 0.4518 -0.8941 0.4703 0.4720 -0.9406 0.4531 0.4534 -0.9031 0.4662 0.4662 -0.9192 0.4623 0.4579 -0.8997 0.4779 0.4696 -0.9177 0.4533 0.4671 0.4582 0.4685 1.6364 0.7657 0.8130 1.6464 0.8081 1.6057 0.8139 0.8190 0.8171 1.6899 0.8101 1.6186 0.8164 1.6839 0.8030 0.7656 1.5975 0.8177 0.8183 1.6098 0.8201 0.8154 1.6856 0.7646 0.7957 1.6028 0.8167 0.8164 1.6767 0.7680 0.8091 1.6242 0.8144 0.7742 1.6870 0.7916 0.7653 1.6283 0.8008 0.8036 0.8132 0.8106 1.6364 0.7657 0.8130 1.6464 0.8081 1.6057 0.8139 0.8190 0.8171 1.6899 0.8101 1.6186 0.8164 1.6839 0.8030 0.7656 1.5975 0.8177 0.8183 1.6098 0.8201 0.8154 1.6856 0.7646 0.7957 1.6028 0.8167 0.8164 1.6767 0.7680 0.8091 1.6242 0.8144 0.7742 1.6870 0.7916 0.7653 1.6283 0.8008 0.8036 0.8132 0.8106 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1692 0.1243 0.6539 0.6344 0.7653 0.6863 0.1247 0.6341 0.6581 0.1477 0.1463 0.6874 0.6995 0.1744 0.1267 0.1589 0.1177 0.6409 0.1212 0.1253 0.1645 0.6628 0.1583 0.6086 0.7634 0.1450 0.1913 0.6598 0.6979 0.7014 0.7076 0.1184 0.1075 0.7624 0.6652 0.6934 0.6960 0.1681 0.1204 0.7657 0.6307 0.6454 0.7753 0.1726 0.6394 0.7625 0.1297 0.7406 0.6834 0 4 0 24 0 39 0 41 1 9 2 11 2 28 3 4 3 7 3 12 3 35 5 6 5 8 5 30 6 13 7 19 8 22 9 10 9 18 9 26 10 37 11 12 11 17 13 14 13 15 13 39 14 16 16 17 16 18 19 20 19 21 20 28 21 22 22 23 22 24 25 26 25 27 25 32 27 34 28 29 28 30 31 32 31 33 31 41 34 35 34 36 34 40 37 38 37 40 -0.018784387 -1067.935312274125 -1.34675 -0.15958 -1.50634 0.10702 -0.04966 0.05735 0.64791 -0.02645 0.62145 1.63050 4.14441 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:-1.8686,-.6584,.7565;1.8589,-2.7419,-3.0584;2.1969,1.2602,.8941;-.5429,1.3402,-.4576;-1.0337,.5901,-.0411;.3333,.0628,3.7474;.3681,-.7086,3.1484;-.6316,2.0858,.1753;-.5564,.4282,3.5921;1.3717,-2.1314,-2.4957;1.7126,-1.2361,-2.7301;2.1212,.8481,.0124;1.1718,.968,-.2074;.2117,-2.0022,1.8779;.9699,-2.012,1.2326;.0824,-2.9137,2.1574;2.2262,-1.8551,.185;2.2644,-.8711,.1546;1.9231,-2.0953,-.7098;-.6766,3.1698,1.6103;.1964,2.9117,1.9579;-1.2922,2.6011,2.1037;-2.1629,1.0929,2.8601;-2.9891,1.0212,3.3475;-2.2322,.4579,2.1196;-1.256,-1.5171,-3.2993;-.3796,-1.8523,-3.0323;-1.1305,-.5508,-3.3162;1.7472,1.9884,2.5164;2.3753,2.3734,3.135;1.2892,1.2617,3.0078;-2.96,-2.0289,-1.2791;-2.3365,-1.842,-2.0225;-3.7733,-1.5771,-1.5238;-.5237,1.1889,-3.1203;-.6163,1.3506,-2.1529;-.8788,1.9678,-3.5591;2.1574,.4293,-3.0291;2.3991,.716,-2.1392;-1.1557,-1.2294,1.1176;1.2571,.7894,-3.1531;-2.3143,-1.1775,.0433; 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 1295.2157808741 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 3.011e-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:-1.8686,-.6584,.7565;1.8589,-2.7419,-3.0584;2.1969,1.2602,.8941;-.5429,1.3402,-.4576;-1.0337,.5901,-.0411;.3333,.0628,3.7474;.3681,-.7086,3.1484;-.6316,2.0858,.1753;-.5564,.4282,3.5921;1.3717,-2.1314,-2.4957;1.7126,-1.2361,-2.7301;2.1212,.8481,.0124;1.1718,.968,-.2074;.2117,-2.0022,1.8779;.9699,-2.012,1.2326;.0824,-2.9137,2.1574;2.2262,-1.8551,.185;2.2644,-.8711,.1546;1.9231,-2.0953,-.7098;-.6766,3.1698,1.6103;.1964,2.9117,1.9579;-1.2922,2.6011,2.1037;-2.1629,1.0929,2.8601;-2.9891,1.0212,3.3475;-2.2322,.4579,2.1196;-1.256,-1.5171,-3.2993;-.3796,-1.8523,-3.0323;-1.1305,-.5508,-3.3162;1.7472,1.9884,2.5164;2.3753,2.3734,3.135;1.2892,1.2617,3.0078;-2.96,-2.0289,-1.2791;-2.3365,-1.842,-2.0225;-3.7733,-1.5771,-1.5238;-.5237,1.1889,-3.1203;-.6163,1.3506,-2.1529;-.8788,1.9678,-3.5591;2.1574,.4293,-3.0291;2.3991,.716,-2.1392;-1.1557,-1.2294,1.1176;1.2571,.7894,-3.1531;-2.3143,-1.1775,.0433; 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 2977 GEPOL Volume 1598.5064 GEPOL Surface-area 1220.5613 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1068.05500953 1295.21578087 -2363.27079040 -4056.03374275 1692.76295235 -0.08376718 -2129.32606566 1061.27105613 2.00639229 70.000134170745 70.000134170745 140.000268341489 -70.152410608504 -6.267503764574 -76.419914373078 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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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3384 -530.3302 -530.2883 -530.2422 -530.2036 -530.1095 -530.0291 -530.0010 -529.9535 -529.9126 -529.8969 -529.8773 -529.8655 -529.7977 -30.5972 -30.4570 -30.3256 -30.2579 -30.2326 -30.1236 -30.0549 -29.9106 -29.8487 -29.7569 -29.6331 -29.5581 -29.3779 -29.3156 -16.3897 -16.3167 -16.1595 -16.1021 -16.0593 -15.9362 -15.9347 -15.8377 -15.7998 -15.6587 -15.6430 -15.6196 -15.5770 -15.5246 -13.5556 -13.4098 -13.1356 -12.9455 -12.7244 -12.6856 -12.3747 -12.2164 -12.1154 -12.0168 -11.8053 -11.6699 -11.5356 -11.1684 -10.2210 -10.1951 -10.1786 -10.0990 -10.0862 -10.0229 -9.9631 -9.9527 -9.9065 -9.8739 -9.8203 -9.7913 -9.7825 -9.7123 2.6188 3.5036 4.0647 4.1701 4.5388 4.6481 5.1709 5.6478 6.4079 6.4406 6.4875 6.6028 7.1990 7.6259 8.3937 8.5708 8.6190 8.7990 8.9808 9.1308 9.2244 9.3828 9.5353 9.7777 9.8461 10.0866 10.1953 10.4328 21.8915 22.1876 22.4510 22.6177 22.9861 23.2104 23.3589 23.6134 23.7507 23.9453 24.2229 24.3718 24.5077 24.9141 25.1092 25.2768 25.5378 25.6367 25.7961 26.1186 26.3036 26.5575 26.7861 27.0088 27.1860 27.3356 27.5616 27.8745 28.2119 28.2463 28.4608 28.7934 28.9030 29.0741 29.4598 29.7231 30.0724 30.2087 30.2986 30.6122 30.8963 31.0176 31.1018 31.4931 31.7579 32.0648 32.1409 32.4698 32.8070 32.8351 32.9516 33.2302 33.3251 33.4967 33.6875 33.9375 34.2902 34.6331 35.1932 35.5253 36.9478 37.3311 37.9962 38.0676 38.7045 38.8552 39.0277 39.5845 40.3908 40.8364 46.6447 46.8054 47.8099 48.0431 48.0851 48.1653 48.2556 48.2691 48.3042 48.3544 48.3641 48.4273 48.4857 48.5126 48.5298 48.5689 48.5910 48.6216 48.6461 48.7279 48.7565 48.8050 48.8342 48.8671 48.9012 48.9435 48.9607 48.9819 49.0116 49.0914 49.1027 49.2787 49.3706 49.4448 49.9201 50.2687 50.5744 50.8206 50.8727 51.2087 51.6521 52.1824 52.8776 53.0531 53.4151 53.6614 53.7947 53.9748 54.0863 54.3382 54.6195 54.9469 55.3523 55.4956 55.9472 56.2708 67.8367 68.1150 68.6592 68.8843 69.0758 69.3346 69.6855 69.7667 69.9081 70.1910 70.3562 70.8442 71.9196 72.7218 73.3239 73.7102 74.0382 74.1510 74.4250 74.6591 74.9142 75.0157 75.5293 75.6109 75.8328 76.1807 76.5016 76.5869 686.9039 687.3448 690.7793 691.0236 692.1999 692.4442 693.7758 694.0096 695.1012 695.7048 695.9534 696.5249 696.6419 697.3788 -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 -0.948325 0.468004 0.457902 -0.940000 0.467485 -0.939588 0.457036 0.457501 0.451264 -0.894366 0.464177 -0.943851 0.455938 -0.903182 0.473017 0.468143 -0.949142 0.456476 0.451434 -0.933090 0.449520 0.451751 -0.894102 0.470315 0.472005 -0.940641 0.453050 0.453430 -0.903056 0.466250 0.466125 -0.919143 0.462220 0.457859 -0.899614 0.477872 0.469612 -0.917577 0.453397 0.467132 0.458252 0.468507 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 8.9483 0.5320 0.5421 8.9400 0.5325 8.9396 0.5430 0.5425 0.5487 8.8944 0.5358 8.9439 0.5441 8.9032 0.5270 0.5319 8.9491 0.5435 0.5486 8.9331 0.5505 0.5482 8.8941 0.5297 0.5280 8.9406 0.5469 0.5466 8.9031 0.5337 0.5339 8.9191 0.5378 0.5421 8.8996 0.5221 0.5304 8.9176 0.5466 0.5329 0.5417 0.5315 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 -0.9483 0.4680 0.4579 -0.9400 0.4675 -0.9396 0.4570 0.4575 0.4513 -0.8944 0.4642 -0.9439 0.4559 -0.9032 0.4730 0.4681 -0.9491 0.4565 0.4514 -0.9331 0.4495 0.4518 -0.8941 0.4703 0.4720 -0.9406 0.4531 0.4534 -0.9031 0.4663 0.4661 -0.9191 0.4622 0.4579 -0.8996 0.4779 0.4696 -0.9176 0.4534 0.4671 0.4583 0.4685 1.6364 0.7657 0.8132 1.6462 0.8081 1.6057 0.8138 0.8191 0.8173 1.6899 0.8101 1.6183 0.8164 1.6837 0.8032 0.7656 1.5977 0.8178 0.8183 1.6096 0.8201 0.8154 1.6856 0.7646 0.7957 1.6028 0.8167 0.8164 1.6769 0.7679 0.8091 1.6243 0.8144 0.7742 1.6871 0.7916 0.7653 1.6283 0.8005 0.8035 0.8132 0.8106 1.6364 0.7657 0.8132 1.6462 0.8081 1.6057 0.8138 0.8191 0.8173 1.6899 0.8101 1.6183 0.8164 1.6837 0.8032 0.7656 1.5977 0.8178 0.8183 1.6096 0.8201 0.8154 1.6856 0.7646 0.7957 1.6028 0.8167 0.8164 1.6769 0.7679 0.8091 1.6243 0.8144 0.7742 1.6871 0.7916 0.7653 1.6283 0.8005 0.8035 0.8132 0.8106 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.1692 0.1243 0.6538 0.6343 0.7653 0.6864 0.1247 0.6340 0.6581 0.1475 0.1463 0.6874 0.6996 0.1744 0.1267 0.1589 0.1177 0.6409 0.1212 0.1253 0.1644 0.6630 0.1583 0.6086 0.7634 0.1450 0.1914 0.6599 0.6978 0.7013 0.7075 0.1184 0.1075 0.7623 0.6651 0.6933 0.6960 0.1681 0.1203 0.7656 0.6307 0.6456 0.7753 0.1726 0.6394 0.7624 0.1299 0.7410 0.6831 0 4 0 24 0 39 0 41 1 9 2 11 2 28 3 4 3 7 3 12 3 35 5 6 5 8 5 30 6 13 7 19 8 22 9 10 9 18 9 26 10 37 11 12 11 17 13 14 13 15 13 39 14 16 16 17 16 18 19 20 19 21 20 28 21 22 22 23 22 24 25 26 25 27 25 32 27 34 28 29 28 30 31 32 31 33 31 41 34 35 34 36 34 40 37 38 37 40 -0.018780475 -1067.935297572010 -1.34100 -0.15982 -1.50081 0.10022 -0.04992 0.05030 0.64166 -0.02788 0.61378 1.62225 4.12343 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:-1.8669,-.6584,.7553;1.8564,-2.7431,-3.0555;2.1987,1.2597,.8959;-.5404,1.3397,-.4576;-1.0324,.59,-.042;.3318,.0606,3.7479;.368,-.7102,3.1485;-.629,2.0863,.1745;-.5577,.4272,3.5939;1.3704,-2.1308,-2.4938;1.7115,-1.2357,-2.7298;2.1242,.8492,.0133;1.1746,.9673,-.2067;.2121,-2.0028,1.8765;.975,-2.0113,1.237;.083,-2.9143,2.1561;2.2275,-1.8549,.1848;2.2668,-.8706,.155;1.9219,-2.0961,-.7089;-.6773,3.1692,1.6101;.196,2.9118,1.9582;-1.2947,2.6019,2.1031;-2.1632,1.0916,2.8597;-2.99,1.019,3.3463;-2.231,.4576,2.1175;-1.2576,-1.5174,-3.2982;-.381,-1.8533,-3.0322;-1.1328,-.5509,-3.3172;1.7467,1.9864,2.5176;2.373,2.3752,3.1359;1.284,1.2655,3.0131;-2.9618,-2.0286,-1.2785;-2.3375,-1.8415,-2.0211;-3.7729,-1.5724,-1.5217;-.5239,1.189,-3.121;-.6164,1.3494,-2.153;-.8783,1.9687,-3.5593;2.1561,.4292,-3.0335;2.4021,.7178,-2.1453;-1.1537,-1.2292,1.1154;1.2556,.7886,-3.1575;-2.3138,-1.1769,.0426; 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 1295.1197864916 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 3.009e-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:-1.8669,-.6584,.7553;1.8564,-2.7431,-3.0555;2.1987,1.2597,.8959;-.5404,1.3397,-.4576;-1.0324,.59,-.042;.3318,.0606,3.7479;.368,-.7102,3.1485;-.629,2.0863,.1745;-.5577,.4272,3.5939;1.3704,-2.1308,-2.4938;1.7115,-1.2357,-2.7298;2.1242,.8492,.0133;1.1746,.9673,-.2067;.2121,-2.0028,1.8765;.975,-2.0113,1.237;.083,-2.9143,2.1561;2.2275,-1.8549,.1848;2.2668,-.8706,.155;1.9219,-2.0961,-.7089;-.6773,3.1692,1.6101;.196,2.9118,1.9582;-1.2947,2.6019,2.1031;-2.1632,1.0916,2.8597;-2.99,1.019,3.3463;-2.231,.4576,2.1175;-1.2576,-1.5174,-3.2982;-.381,-1.8533,-3.0322;-1.1328,-.5509,-3.3172;1.7467,1.9864,2.5176;2.373,2.3752,3.1359;1.284,1.2655,3.0131;-2.9618,-2.0286,-1.2785;-2.3375,-1.8415,-2.0211;-3.7729,-1.5724,-1.5217;-.5239,1.189,-3.121;-.6164,1.3494,-2.153;-.8783,1.9687,-3.5593;2.1561,.4292,-3.0335;2.4021,.7178,-2.1453;-1.1537,-1.2292,1.1154;1.2556,.7886,-3.1575;-2.3138,-1.1769,.0426; 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 2981 GEPOL Volume 1598.5814 GEPOL Surface-area 1220.7204 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.05492465 1295.11978649 -2363.17471115 -4055.86035790 1692.68564675 -0.08368887 -2129.32293649 1061.26801184 2.00639510 70.000130214640 70.000130214640 140.000260429279 -70.152110725395 -6.267443749094 -76.419554474489 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 8.9483 0.5320 0.5422 8.9400 0.5325 8.9397 0.5430 0.5425 0.5487 8.8944 0.5358 8.9440 0.5442 8.9032 0.5270 0.5318 8.9493 0.5435 0.5485 8.9330 0.5505 0.5482 8.8942 0.5297 0.5280 8.9406 0.5469 0.5465 8.9031 0.5338 0.5339 8.9191 0.5378 0.5421 8.8996 0.5222 0.5304 8.9175 0.5465 0.5328 0.5417 0.5315 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 -0.9483 0.4680 0.4578 -0.9400 0.4675 -0.9397 0.4570 0.4575 0.4513 -0.8944 0.4642 -0.9440 0.4558 -0.9032 0.4730 0.4682 -0.9493 0.4565 0.4515 -0.9330 0.4495 0.4518 -0.8942 0.4703 0.4720 -0.9406 0.4531 0.4535 -0.9031 0.4662 0.4661 -0.9191 0.4622 0.4579 -0.8996 0.4778 0.4696 -0.9175 0.4535 0.4672 0.4583 0.4685 1.6364 0.7657 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0.1213 0.1253 0.1643 0.6632 0.1583 0.6086 0.7634 0.1450 0.1914 0.6598 0.6976 0.7013 0.7075 0.1183 0.1075 0.7623 0.6650 0.6933 0.6960 0.1681 0.1202 0.7656 0.6307 0.6456 0.7753 0.1727 0.6394 0.7624 0.1300 0.7414 0.6829 0 4 0 24 0 39 0 41 1 9 2 11 2 28 3 4 3 7 3 12 3 35 5 6 5 8 5 30 6 13 7 19 8 22 9 10 9 18 9 26 10 37 11 12 11 17 13 14 13 15 13 39 14 16 16 17 16 18 19 20 19 21 20 28 21 22 22 23 22 24 25 26 25 27 25 32 27 34 28 29 28 30 31 32 31 33 31 41 34 35 34 36 34 40 37 38 37 40 -0.018775214 -1067.935261622781 -1.34001 -0.16075 -1.50076 0.11326 -0.04973 0.06353 0.64747 -0.02898 0.61849 1.62445 4.12903 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:-1.8655,-.6578,.7553;1.8551,-2.743,-3.0547;2.1998,1.2617,.8967;-.539,1.34,-.4582;-1.0302,.5899,-.0424;.3313,.0608,3.7479;.3668,-.7116,3.1505;-.6281,2.0863,.1739;-.5583,.4268,3.594;1.3693,-2.1306,-2.4928;1.7099,-1.2357,-2.7294;2.1257,.8493,.015;1.1766,.9683,-.2062;.2132,-2.0028,1.8775;.9726,-2.0118,1.2338;.0839,-2.9145,2.1564;2.2279,-1.8543,.1855;2.2675,-.8702,.1558;1.926,-2.0955,-.7094;-.6783,3.1689,1.6097;.1949,2.9128,1.9582;-1.2951,2.6016,2.1033;-2.1633,1.0909,2.8586;-2.9897,1.0191,3.3457;-2.2319,.4565,2.1172;-1.2582,-1.5173,-3.2982;-.3818,-1.8534,-3.032;-1.1333,-.551,-3.3164;1.7444,1.9883,2.519;2.3721,2.3737,3.1378;1.2848,1.2632,3.0111;-2.9618,-2.0271,-1.2777;-2.3382,-1.84,-2.0208;-3.7744,-1.5736,-1.5216;-.5237,1.189,-3.121;-.6157,1.3502,-2.1533;-.8785,1.9681,-3.5597;2.156,.4287,-3.0355;2.401,.716,-2.147;-1.1533,-1.2293,1.1166;1.2556,.7884,-3.1603;-2.3127,-1.1763,.0427; 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 1295.1375585745 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 3.009e-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:-1.8655,-.6578,.7553;1.8551,-2.743,-3.0547;2.1998,1.2617,.8967;-.539,1.34,-.4582;-1.0302,.5899,-.0424;.3313,.0608,3.7479;.3668,-.7116,3.1505;-.6281,2.0863,.1739;-.5583,.4268,3.594;1.3693,-2.1306,-2.4928;1.7099,-1.2357,-2.7294;2.1257,.8493,.015;1.1766,.9683,-.2062;.2132,-2.0028,1.8775;.9726,-2.0118,1.2338;.0839,-2.9145,2.1564;2.2279,-1.8543,.1855;2.2675,-.8702,.1558;1.926,-2.0955,-.7094;-.6783,3.1689,1.6097;.1949,2.9128,1.9582;-1.2951,2.6016,2.1033;-2.1633,1.0909,2.8586;-2.9897,1.0191,3.3457;-2.2319,.4565,2.1172;-1.2582,-1.5173,-3.2982;-.3818,-1.8534,-3.032;-1.1333,-.551,-3.3164;1.7444,1.9883,2.519;2.3721,2.3737,3.1378;1.2848,1.2632,3.0111;-2.9618,-2.0271,-1.2777;-2.3382,-1.84,-2.0208;-3.7744,-1.5736,-1.5216;-.5237,1.189,-3.121;-.6157,1.3502,-2.1533;-.8785,1.9681,-3.5597;2.156,.4287,-3.0355;2.401,.716,-2.147;-1.1533,-1.2293,1.1166;1.2556,.7884,-3.1603;-2.3127,-1.1763,.0427; 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 2982 GEPOL Volume 1598.5475 GEPOL Surface-area 1220.7261 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.05502640 1295.13755857 -2363.19258497 -4055.90075516 1692.70817019 -0.08365467 -2129.32835519 1061.27332879 2.00639015 70.000133461316 70.000133461316 140.000266922631 -70.152460716113 -6.267487427541 -76.419948143654 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 8.9482 0.5320 0.5422 8.9401 0.5325 8.9397 0.5430 0.5425 0.5486 8.8944 0.5358 8.9439 0.5442 8.9032 0.5270 0.5319 8.9493 0.5436 0.5485 8.9331 0.5504 0.5482 8.8943 0.5297 0.5280 8.9406 0.5469 0.5465 8.9031 0.5338 0.5339 8.9191 0.5378 0.5422 8.8997 0.5222 0.5304 8.9174 0.5466 0.5328 0.5416 0.5315 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 -0.9482 0.4680 0.4578 -0.9401 0.4675 -0.9397 0.4570 0.4575 0.4514 -0.8944 0.4642 -0.9439 0.4558 -0.9032 0.4730 0.4681 -0.9493 0.4564 0.4515 -0.9331 0.4496 0.4518 -0.8943 0.4703 0.4720 -0.9406 0.4531 0.4535 -0.9031 0.4662 0.4661 -0.9191 0.4622 0.4578 -0.8997 0.4778 0.4696 -0.9174 0.4534 0.4672 0.4584 0.4685 1.6366 0.7656 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0.1252 0.1643 0.6633 0.1584 0.6086 0.7634 0.1450 0.1914 0.6598 0.6976 0.7012 0.7075 0.1184 0.1075 0.7623 0.6648 0.6933 0.6961 0.1681 0.1201 0.7656 0.6308 0.6455 0.7753 0.1728 0.6394 0.7624 0.1301 0.7417 0.6828 0 4 0 24 0 39 0 41 1 9 2 11 2 28 3 4 3 7 3 12 3 35 5 6 5 8 5 30 6 13 7 19 8 22 9 10 9 18 9 26 10 37 11 12 11 17 13 14 13 15 13 39 14 16 16 17 16 18 19 20 19 21 20 28 21 22 22 23 22 24 25 26 25 27 25 32 27 34 28 29 28 30 31 32 31 33 31 41 34 35 34 36 34 40 37 38 37 40 -0.018774376 -1067.935380555716 -1.34039 -0.16103 -1.50142 0.10389 -0.05175 0.05213 0.64144 -0.03139 0.61006 1.62147 4.12144 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:-1.8633,-.6575,.7547;1.8534,-2.7435,-3.0534;2.2008,1.2604,.8996;-.5366,1.3405,-.4587;-1.0274,.5898,-.0433;.3295,.0599,3.7496;.3672,-.7105,3.1498;-.6274,2.0863,.1735;-.5598,.4258,3.5935;1.3678,-2.1309,-2.4918;1.7087,-1.2364,-2.7291;2.1285,.8505,.0166;1.1798,.9696,-.2058;.2149,-2.003,1.8778;.9748,-2.012,1.2345;.0852,-2.9148,2.1563;2.2299,-1.8534,.1852;2.2692,-.8695,.1561;1.9238,-2.0935,-.7086;-.6789,3.1697,1.6098;.1936,2.9112,1.9582;-1.2961,2.6009,2.1006;-2.1643,1.0905,2.8571;-2.9908,1.0172,3.3437;-2.2311,.455,2.1166;-1.2592,-1.5178,-3.2983;-.3834,-1.8529,-3.0292;-1.1347,-.5516,-3.316;1.7425,1.9882,2.5212;2.3686,2.3749,3.1406;1.2845,1.2614,3.0125;-2.9634,-2.0257,-1.2771;-2.3402,-1.8404,-2.0212;-3.775,-1.5695,-1.5197;-.5248,1.1887,-3.1212;-.6143,1.3509,-2.1536;-.8784,1.9685,-3.5598;2.1541,.4267,-3.0397;2.4038,.7158,-2.1533;-1.1509,-1.2289,1.116;1.2539,.7882,-3.1607;-2.3111,-1.1766,.0428; 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 1295.0280976912 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 3.011e-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:-1.8633,-.6575,.7547;1.8534,-2.7435,-3.0534;2.2008,1.2604,.8996;-.5366,1.3405,-.4587;-1.0274,.5898,-.0433;.3295,.0599,3.7496;.3672,-.7105,3.1498;-.6274,2.0863,.1735;-.5598,.4258,3.5935;1.3678,-2.1309,-2.4918;1.7087,-1.2364,-2.7291;2.1285,.8505,.0166;1.1798,.9696,-.2058;.2149,-2.003,1.8778;.9748,-2.012,1.2345;.0852,-2.9148,2.1563;2.2299,-1.8534,.1852;2.2692,-.8695,.1561;1.9238,-2.0935,-.7086;-.6789,3.1697,1.6098;.1936,2.9112,1.9582;-1.2961,2.6009,2.1006;-2.1643,1.0905,2.8571;-2.9908,1.0172,3.3437;-2.2311,.455,2.1166;-1.2592,-1.5178,-3.2983;-.3834,-1.8529,-3.0292;-1.1347,-.5516,-3.316;1.7425,1.9882,2.5212;2.3686,2.3749,3.1406;1.2845,1.2614,3.0125;-2.9634,-2.0257,-1.2771;-2.3402,-1.8404,-2.0212;-3.775,-1.5695,-1.5197;-.5248,1.1887,-3.1212;-.6143,1.3509,-2.1536;-.8784,1.9685,-3.5598;2.1541,.4267,-3.0397;2.4038,.7158,-2.1533;-1.1509,-1.2289,1.116;1.2539,.7882,-3.1607;-2.3111,-1.1766,.0428; 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 2980 GEPOL Volume 1598.6170 GEPOL Surface-area 1220.9117 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1068.05487337 1295.02809769 -2363.08297106 -4055.66053157 1692.57756051 -0.08381722 -2129.32888377 1061.27401040 2.00638936 70.000128982833 70.000128982833 140.000257965666 -70.152893494186 -6.267458944993 -76.420352439179 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 8.9482 0.5319 0.5423 8.9400 0.5325 8.9397 0.5429 0.5425 0.5487 8.8944 0.5358 8.9440 0.5443 8.9032 0.5270 0.5319 8.9493 0.5436 0.5484 8.9332 0.5504 0.5483 8.8943 0.5298 0.5280 8.9406 0.5469 0.5465 8.9030 0.5338 0.5339 8.9191 0.5378 0.5421 8.8997 0.5222 0.5304 8.9172 0.5466 0.5328 0.5415 0.5315 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 -0.9482 0.4681 0.4577 -0.9400 0.4675 -0.9397 0.4571 0.4575 0.4513 -0.8944 0.4642 -0.9440 0.4557 -0.9032 0.4730 0.4681 -0.9493 0.4564 0.4516 -0.9332 0.4496 0.4517 -0.8943 0.4702 0.4720 -0.9406 0.4531 0.4535 -0.9030 0.4662 0.4661 -0.9191 0.4622 0.4579 -0.8997 0.4778 0.4696 -0.9172 0.4534 0.4672 0.4585 0.4685 1.6366 0.7656 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0.1253 0.1643 0.6636 0.1585 0.6086 0.7634 0.1450 0.1914 0.6599 0.6975 0.7012 0.7075 0.1185 0.1075 0.7624 0.6647 0.6932 0.6962 0.1680 0.1200 0.7656 0.6308 0.6456 0.7753 0.1728 0.6393 0.7624 0.1302 0.7423 0.6826 0 4 0 24 0 39 0 41 1 9 2 11 2 28 3 4 3 7 3 12 3 35 5 6 5 8 5 30 6 13 7 19 8 22 9 10 9 18 9 26 10 37 11 12 11 17 13 14 13 15 13 39 14 16 16 17 16 18 19 20 19 21 20 28 21 22 22 23 22 24 25 26 25 27 25 32 27 34 28 29 28 30 31 32 31 33 31 41 34 35 34 36 34 40 37 38 37 40 -0.018773066 -1067.935287267277 -1.33752 -0.16092 -1.49844 0.10276 -0.05298 0.04977 0.64103 -0.03423 0.60680 1.61741 4.11113 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:-1.8614,-.6573,.7542;1.851,-2.7445,-3.0515;2.2021,1.2616,.901;-.5343,1.3401,-.4595;-1.0256,.59,-.0437;.3285,.0592,3.75;.3656,-.7119,3.1511;-.6252,2.0862,.1724;-.5611,.4246,3.5945;1.3666,-2.1306,-2.4902;1.7071,-1.2368,-2.7302;2.1312,.8515,.018;1.1828,.97,-.2055;.2159,-2.0034,1.8777;.9756,-2.0114,1.2342;.087,-2.9155,2.1557;2.2313,-1.8525,.186;2.2711,-.8686,.1566;1.926,-2.0928,-.7081;-.6796,3.1688,1.6089;.1929,2.9118,1.9585;-1.2966,2.6008,2.1011;-2.1648,1.0891,2.857;-2.9922,1.0152,3.342;-2.2307,.4556,2.1146;-1.2607,-1.5176,-3.297;-.3845,-1.8531,-3.0299;-1.1354,-.5515,-3.3163;1.7415,1.988,2.5227;2.3669,2.3752,3.1427;1.2817,1.2628,3.0146;-2.9649,-2.0249,-1.2762;-2.3411,-1.8392,-2.0197;-3.7755,-1.5666,-1.5182;-.5241,1.1893,-3.1221;-.6152,1.3494,-2.1542;-.8783,1.9694,-3.5595;2.1538,.4256,-3.0429;2.4027,.7161,-2.1568;-1.1495,-1.2293,1.1155;1.2532,.7861,-3.1645;-2.3101,-1.1762,.0426; 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 1294.9642377545 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 3.010e-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 0.025 sec Total time needed 0.040 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:-1.8614,-.6573,.7542;1.851,-2.7445,-3.0515;2.2021,1.2616,.901;-.5343,1.3401,-.4595;-1.0256,.59,-.0437;.3285,.0592,3.75;.3656,-.7119,3.1511;-.6252,2.0862,.1724;-.5611,.4246,3.5945;1.3666,-2.1306,-2.4902;1.7071,-1.2368,-2.7302;2.1312,.8515,.018;1.1828,.97,-.2055;.2159,-2.0034,1.8777;.9756,-2.0114,1.2342;.087,-2.9155,2.1557;2.2313,-1.8525,.186;2.2711,-.8686,.1566;1.926,-2.0928,-.7081;-.6796,3.1688,1.6089;.1929,2.9118,1.9585;-1.2966,2.6008,2.1011;-2.1648,1.0891,2.857;-2.9922,1.0152,3.342;-2.2307,.4556,2.1146;-1.2607,-1.5176,-3.297;-.3845,-1.8531,-3.0299;-1.1354,-.5515,-3.3163;1.7415,1.988,2.5227;2.3669,2.3752,3.1427;1.2817,1.2628,3.0146;-2.9649,-2.0249,-1.2762;-2.3411,-1.8392,-2.0197;-3.7755,-1.5666,-1.5182;-.5241,1.1893,-3.1221;-.6152,1.3494,-2.1542;-.8783,1.9694,-3.5595;2.1538,.4256,-3.0429;2.4027,.7161,-2.1568;-1.1495,-1.2293,1.1155;1.2532,.7861,-3.1645;-2.3101,-1.1762,.0426; 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 2981 GEPOL Volume 1598.6742 GEPOL Surface-area 1221.0262 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.05488563 1294.96423775 -2363.01912339 -4055.53928817 1692.52016479 -0.08378594 -2129.32883344 1061.27394781 2.00638943 70.000130928437 70.000130928437 140.000261856874 -70.152767835099 -6.267431282091 -76.420199117190 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 8.9482 0.5320 0.5424 8.9400 0.5325 8.9397 0.5429 0.5425 0.5487 8.8943 0.5358 8.9440 0.5443 8.9032 0.5270 0.5319 8.9493 0.5437 0.5484 8.9331 0.5504 0.5483 8.8944 0.5298 0.5280 8.9405 0.5469 0.5465 8.9031 0.5338 0.5340 8.9191 0.5377 0.5421 8.8997 0.5222 0.5304 8.9170 0.5466 0.5328 0.5414 0.5315 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 -0.9482 0.4680 0.4576 -0.9400 0.4675 -0.9397 0.4571 0.4575 0.4513 -0.8943 0.4642 -0.9440 0.4557 -0.9032 0.4730 0.4681 -0.9493 0.4563 0.4516 -0.9331 0.4496 0.4517 -0.8944 0.4702 0.4720 -0.9405 0.4531 0.4535 -0.9031 0.4662 0.4660 -0.9191 0.4623 0.4579 -0.8997 0.4778 0.4696 -0.9170 0.4534 0.4672 0.4586 0.4685 1.6367 0.7656 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0.1252 0.1643 0.6638 0.1585 0.6086 0.7634 0.1450 0.1915 0.6599 0.6975 0.7012 0.7076 0.1184 0.1074 0.7624 0.6646 0.6933 0.6963 0.1680 0.1199 0.7657 0.6308 0.6455 0.7753 0.1729 0.6393 0.7624 0.1303 0.7427 0.6824 0 4 0 24 0 39 0 41 1 9 2 11 2 28 3 4 3 7 3 12 3 35 5 6 5 8 5 30 6 13 7 19 8 22 9 10 9 18 9 26 10 37 11 12 11 17 13 14 13 15 13 39 14 16 16 17 16 18 19 20 19 21 20 28 21 22 22 23 22 24 25 26 25 27 25 32 27 34 28 29 28 30 31 32 31 33 31 41 34 35 34 36 34 40 37 38 37 40 -0.018770134 -1067.935334201729 -1.34296 -0.16162 -1.50458 0.10563 -0.05344 0.05219 0.63693 -0.03643 0.60050 1.62083 4.11982 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:-1.8569,-.6564,.7526;1.8462,-2.7462,-3.0479;2.2048,1.2645,.9051;-.5288,1.3402,-.4609;-1.02,.5898,-.0457;.3255,.0573,3.7512;.3624,-.7151,3.1539;-.6217,2.0863,.1708;-.5641,.4228,3.5953;1.363,-2.1309,-2.4871;1.7041,-1.2377,-2.7295;2.1372,.8539,.0222;1.1895,.9719,-.2045;.2182,-2.0041,1.877;.9801,-2.0105,1.2362;.0897,-2.9165,2.1542;2.2341,-1.8509,.1869;2.2752,-.8668,.1581;1.9293,-2.0908,-.7075;-.681,3.1681,1.6076;.191,2.9123,1.9598;-1.2989,2.6007,2.0998;-2.1661,1.0872,2.8545;-2.9935,1.0123,3.3397;-2.2304,.4519,2.113;-1.2639,-1.5178,-3.2962;-.3878,-1.8533,-3.0283;-1.1388,-.5516,-3.3155;1.7378,1.9885,2.5271;2.3629,2.3749,3.148;1.2769,1.2635,3.0183;-2.967,-2.022,-1.2743;-2.3443,-1.8367,-2.0186;-3.7775,-1.5632,-1.5149;-.5248,1.1893,-3.1232;-.6123,1.3511,-2.1551;-.8781,1.9698,-3.5607;2.151,.4226,-3.0522;2.4043,.7148,-2.1679;-1.1464,-1.2299,1.114;1.2504,.784,-3.1713;-2.3079,-1.1744,.0417; 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 1294.8107290224 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 3.007e-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:-1.8569,-.6564,.7526;1.8462,-2.7462,-3.0479;2.2048,1.2645,.9051;-.5288,1.3402,-.4609;-1.02,.5898,-.0457;.3255,.0573,3.7512;.3624,-.7151,3.1539;-.6217,2.0863,.1708;-.5641,.4228,3.5953;1.363,-2.1309,-2.4871;1.7041,-1.2377,-2.7295;2.1372,.8539,.0222;1.1895,.9719,-.2045;.2182,-2.0041,1.877;.9801,-2.0105,1.2362;.0897,-2.9165,2.1542;2.2341,-1.8509,.1869;2.2752,-.8668,.1581;1.9293,-2.0908,-.7075;-.681,3.1681,1.6076;.191,2.9123,1.9598;-1.2989,2.6007,2.0998;-2.1661,1.0872,2.8545;-2.9935,1.0123,3.3397;-2.2304,.4519,2.113;-1.2639,-1.5178,-3.2962;-.3878,-1.8533,-3.0283;-1.1388,-.5516,-3.3155;1.7378,1.9885,2.5271;2.3629,2.3749,3.148;1.2769,1.2635,3.0183;-2.967,-2.022,-1.2743;-2.3443,-1.8367,-2.0186;-3.7775,-1.5632,-1.5149;-.5248,1.1893,-3.1232;-.6123,1.3511,-2.1551;-.8781,1.9698,-3.5607;2.151,.4226,-3.0522;2.4043,.7148,-2.1679;-1.1464,-1.2299,1.114;1.2504,.784,-3.1713;-2.3079,-1.1744,.0417; 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 2978 GEPOL Volume 1598.7453 GEPOL Surface-area 1221.2394 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.05481173 1294.81072902 -2362.86554075 -4055.24577777 1692.38023702 -0.08377086 -2129.32631914 1061.27150742 2.00639168 70.000129912874 70.000129912874 140.000259825748 -70.152506014511 -6.267376967930 -76.419882982441 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 8.9482 0.5320 0.5427 8.9400 0.5325 8.9397 0.5430 0.5426 0.5487 8.8943 0.5358 8.9440 0.5445 8.9033 0.5269 0.5319 8.9494 0.5437 0.5484 8.9331 0.5504 0.5484 8.8946 0.5299 0.5280 8.9403 0.5469 0.5465 8.9031 0.5339 0.5340 8.9190 0.5377 0.5421 8.8997 0.5222 0.5304 8.9165 0.5468 0.5327 0.5412 0.5314 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 -0.9482 0.4680 0.4573 -0.9400 0.4675 -0.9397 0.4570 0.4574 0.4513 -0.8943 0.4642 -0.9440 0.4555 -0.9033 0.4731 0.4681 -0.9494 0.4563 0.4516 -0.9331 0.4496 0.4516 -0.8946 0.4701 0.4720 -0.9403 0.4531 0.4535 -0.9031 0.4661 0.4660 -0.9190 0.4623 0.4579 -0.8997 0.4778 0.4696 -0.9165 0.4532 0.4673 0.4588 0.4686 1.6368 0.7656 0.8136 1.6463 0.8081 1.6055 0.8139 0.8192 0.8173 1.6901 0.8100 1.6162 0.8168 1.6836 0.8032 0.7656 1.5973 0.8181 0.8182 1.6095 0.8200 0.8155 1.6850 0.7648 0.7959 1.6031 0.8166 0.8163 1.6767 0.7680 0.8093 1.6246 0.8143 0.7741 1.6870 0.7917 0.7653 1.6294 0.7994 0.8034 0.8128 0.8106 1.6368 0.7656 0.8136 1.6463 0.8081 1.6055 0.8139 0.8192 0.8173 1.6901 0.8100 1.6162 0.8168 1.6836 0.8032 0.7656 1.5973 0.8181 0.8182 1.6095 0.8200 0.8155 1.6850 0.7648 0.7959 1.6031 0.8166 0.8163 1.6767 0.7680 0.8093 1.6246 0.8143 0.7741 1.6870 0.7917 0.7653 1.6294 0.7994 0.8034 0.8128 0.8106 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.1690 0.1255 0.6535 0.6338 0.7652 0.6876 0.1242 0.6341 0.6584 0.1468 0.1467 0.6874 0.6992 0.1745 0.1266 0.1586 0.1180 0.6409 0.1215 0.1252 0.1643 0.6643 0.1587 0.6085 0.7634 0.1451 0.1915 0.6598 0.6973 0.7011 0.7078 0.1185 0.1073 0.7625 0.6641 0.6933 0.6964 0.1681 0.1197 0.7657 0.6308 0.6454 0.7753 0.1731 0.6391 0.7624 0.1306 0.7440 0.6820 0 4 0 24 0 39 0 41 1 9 2 11 2 28 3 4 3 7 3 12 3 35 5 6 5 8 5 30 6 13 7 19 8 22 9 10 9 18 9 26 10 37 11 12 11 17 13 14 13 15 13 39 14 16 16 17 16 18 19 20 19 21 20 28 21 22 22 23 22 24 25 26 25 27 25 32 27 34 28 29 28 30 31 32 31 33 31 41 34 35 34 36 34 40 37 38 37 40 -0.018762773 -1067.935349426121 -1.34055 -0.16170 -1.50225 0.10660 -0.05601 0.05059 0.64086 -0.04299 0.59786 1.61764 4.11171 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:-1.8569,-.6564,.7526;1.8462,-2.7462,-3.0479;2.2048,1.2645,.9051;-.5288,1.3402,-.4609;-1.02,.5898,-.0457;.3255,.0573,3.7512;.3624,-.7151,3.1539;-.6217,2.0863,.1708;-.5641,.4228,3.5953;1.363,-2.1309,-2.4871;1.7041,-1.2377,-2.7295;2.1372,.8539,.0222;1.1895,.9719,-.2045;.2182,-2.0041,1.877;.9801,-2.0105,1.2362;.0897,-2.9165,2.1542;2.2341,-1.8509,.1869;2.2752,-.8668,.1581;1.9293,-2.0908,-.7075;-.681,3.1681,1.6076;.191,2.9123,1.9598;-1.2989,2.6007,2.0998;-2.1661,1.0872,2.8545;-2.9935,1.0123,3.3397;-2.2304,.4519,2.113;-1.2639,-1.5178,-3.2962;-.3878,-1.8533,-3.0283;-1.1388,-.5516,-3.3155;1.7378,1.9885,2.5271;2.3629,2.3749,3.148;1.2769,1.2635,3.0183;-2.967,-2.022,-1.2743;-2.3443,-1.8367,-2.0186;-3.7775,-1.5632,-1.5149;-.5248,1.1893,-3.1232;-.6123,1.3511,-2.1551;-.8781,1.9698,-3.5607;2.151,.4226,-3.0522;2.4043,.7148,-2.1679;-1.1464,-1.2299,1.114;1.2504,.784,-3.1713;-2.3079,-1.1744,.0417; 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 1294.8107290224 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 3.007e-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:-1.8569,-.6564,.7526;1.8462,-2.7462,-3.0479;2.2048,1.2645,.9051;-.5288,1.3402,-.4609;-1.02,.5898,-.0457;.3255,.0573,3.7512;.3624,-.7151,3.1539;-.6217,2.0863,.1708;-.5641,.4228,3.5953;1.363,-2.1309,-2.4871;1.7041,-1.2377,-2.7295;2.1372,.8539,.0222;1.1895,.9719,-.2045;.2182,-2.0041,1.877;.9801,-2.0105,1.2362;.0897,-2.9165,2.1542;2.2341,-1.8509,.1869;2.2752,-.8668,.1581;1.9293,-2.0908,-.7075;-.681,3.1681,1.6076;.191,2.9123,1.9598;-1.2989,2.6007,2.0998;-2.1661,1.0872,2.8545;-2.9935,1.0123,3.3397;-2.2304,.4519,2.113;-1.2639,-1.5178,-3.2962;-.3878,-1.8533,-3.0283;-1.1388,-.5516,-3.3155;1.7378,1.9885,2.5271;2.3629,2.3749,3.148;1.2769,1.2635,3.0183;-2.967,-2.022,-1.2743;-2.3443,-1.8367,-2.0186;-3.7775,-1.5632,-1.5149;-.5248,1.1893,-3.1232;-.6123,1.3511,-2.1551;-.8781,1.9698,-3.5607;2.151,.4226,-3.0522;2.4043,.7148,-2.1679;-1.1464,-1.2299,1.114;1.2504,.784,-3.1713;-2.3079,-1.1744,.0417; 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 2978 GEPOL Volume 1598.7453 GEPOL Surface-area 1221.2394 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.05482546 1294.81072902 -2362.86555449 -4055.24649743 1692.38094295 -0.08377080 -2129.32720991 1061.27238445 2.00639086 70.000129911507 70.000129911507 140.000259823014 -70.152530760474 -6.267377670106 -76.419908430580 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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