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:1.8131,1.838,.9823;-1.5129,3.3185,.1613;.2923,3.8073,-.8829;2.1811,1.3065,-1.689;2.6513,.453,-1.7065;3.1251,-1.3485,-1.6377;3.801,-1.7031,-2.2238;1.2445,1.0419,-1.759;2.267,-1.7083,-1.9676;-2.4424,2.9874,.1862;-2.9987,3.7696,.2502;.1036,3.8822,.0583;.7036,3.2292,.4701;-2.9012,1.098,-1.8204;-2.7839,1.8366,-1.1923;-3.2903,.391,-1.2727;-1.9835,-2.9436,-.12;-1.7223,-2.9405,-1.046;-1.1553,-2.7841,.3693;-2.749,.8504,1.9499;-2.7005,1.6732,1.4261;-3.1929,.2202,1.3493;-3.7152,-.8767,.0084;-4.5948,-1.2658,.0336;-3.0853,-1.6348,-.0219;2.9431,-2.2154,.9937;3.0579,-1.972,.054;3.1711,-1.3961,1.4831;-.3696,.1421,-1.4977;-1.2647,.4869,-1.72;-.3518,.1116,-.515;.352,-2.515,1.422;1.3294,-2.4438,1.2382;.2774,-2.8938,2.3029;-.2448,.1131,1.2371;-.0789,-.8384,1.4168;-1.1412,.337,1.581;.6676,-2.2186,-2.3109;.5382,-2.8313,-1.58;.1923,-1.4006,-2.0354;3.5843,.14,2.2921;3.0015,.788,1.8453;2.0488,1.6577,.0434;3.2193,.062,3.1787;1.0611,1.2265,1.1521; 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 1459.9441152057 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.048e-02 Time for diagonalization 0.016 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:1.8131,1.838,.9823;-1.5129,3.3185,.1613;.2923,3.8073,-.8829;2.1811,1.3065,-1.689;2.6513,.453,-1.7065;3.1251,-1.3485,-1.6377;3.801,-1.7031,-2.2238;1.2445,1.0419,-1.759;2.267,-1.7083,-1.9676;-2.4424,2.9874,.1862;-2.9987,3.7696,.2502;.1036,3.8822,.0583;.7036,3.2292,.4701;-2.9012,1.098,-1.8204;-2.7839,1.8366,-1.1923;-3.2903,.391,-1.2727;-1.9835,-2.9436,-.12;-1.7223,-2.9405,-1.046;-1.1553,-2.7841,.3693;-2.749,.8504,1.9499;-2.7005,1.6732,1.4261;-3.1929,.2202,1.3493;-3.7152,-.8767,.0084;-4.5948,-1.2658,.0336;-3.0853,-1.6348,-.0219;2.9431,-2.2154,.9937;3.0579,-1.972,.054;3.1711,-1.3961,1.4831;-.3696,.1421,-1.4977;-1.2647,.4869,-1.72;-.3518,.1116,-.515;.352,-2.515,1.422;1.3294,-2.4438,1.2382;.2774,-2.8938,2.3029;-.2448,.1131,1.2371;-.0789,-.8384,1.4168;-1.1412,.337,1.581;.6676,-2.2186,-2.3109;.5382,-2.8313,-1.58;.1923,-1.4006,-2.0354;3.5843,.14,2.2921;3.0015,.788,1.8453;2.0488,1.6577,.0434;3.2193,.062,3.1787;1.0611,1.2265,1.1521; 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 3221 GEPOL Volume 1722.3256 GEPOL Surface-area 1335.5924 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34278006 1459.94411521 -2604.28689527 -4488.89409820 1884.60720293 -0.10531250 -2281.43224372 1137.08946366 2.00637884 74.999827851115 74.999827851115 149.999655702231 -75.163376454608 -6.713085900805 -81.876462355413 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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3.6315 4.2011 4.4573 4.6836 4.9466 5.3569 5.8833 6.2310 6.3182 6.7782 6.9248 7.0563 7.5801 8.1415 8.2747 8.4417 8.7010 9.1224 9.2250 9.2891 9.3605 9.5553 9.8299 9.8806 10.0184 10.0576 10.1345 10.2481 21.5210 22.0267 22.2323 22.4373 22.7539 22.9649 23.2923 23.4089 23.6442 23.8466 24.0278 24.3438 24.4491 24.5921 24.7866 25.1098 25.2078 25.3209 25.5314 25.6681 25.7863 25.9297 26.1475 26.2382 26.9516 27.1188 27.2657 27.5077 27.6594 27.7384 27.8833 28.1806 28.3518 28.5479 28.7461 29.0300 29.2888 29.4204 30.0446 30.2278 30.2435 30.4605 30.7915 30.9201 31.0190 31.2120 31.6103 31.8199 31.9784 32.1797 32.3048 32.4623 32.7173 32.8975 33.0319 33.4079 33.4963 33.5694 33.8032 34.2548 34.4501 35.0228 35.2894 35.4516 35.8534 35.9912 37.0781 37.8807 38.0942 38.4271 39.1983 39.7804 40.3988 40.7799 40.8714 46.7690 47.1122 47.3556 47.8993 47.9805 48.0210 48.1674 48.2603 48.2916 48.3551 48.3610 48.3826 48.4476 48.4570 48.5047 48.5378 48.5542 48.5825 48.6114 48.6679 48.6801 48.7098 48.7310 48.7585 48.8210 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0.458143 -0.942295 0.453065 0.452164 -0.906930 0.461938 0.469349 -0.944115 0.454644 0.454021 -0.898316 0.468227 0.472327 -0.951285 0.454751 0.451459 -0.943221 0.456346 0.458435 -0.907991 0.475952 0.467463 -0.944402 0.469496 0.459599 -0.915243 0.458347 0.466531 -0.911174 0.457935 0.453521 0.458595 0.467119 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 8.9376 0.5287 0.5382 8.9386 0.5490 8.8973 0.5311 0.5492 0.5311 8.8980 0.5319 8.9039 0.5419 8.9423 0.5469 0.5478 8.9069 0.5381 0.5307 8.9441 0.5454 0.5460 8.8983 0.5318 0.5277 8.9513 0.5452 0.5485 8.9432 0.5437 0.5416 8.9080 0.5240 0.5325 8.9444 0.5305 0.5404 8.9152 0.5417 0.5335 8.9112 0.5421 0.5465 0.5414 0.5329 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 8.0000 1.0000 1.0000 1.0000 1.0000 -0.9376 0.4713 0.4618 -0.9386 0.4510 -0.8973 0.4689 0.4508 0.4689 -0.8980 0.4681 -0.9039 0.4581 -0.9423 0.4531 0.4522 -0.9069 0.4619 0.4693 -0.9441 0.4546 0.4540 -0.8983 0.4682 0.4723 -0.9513 0.4548 0.4515 -0.9432 0.4563 0.4584 -0.9080 0.4760 0.4675 -0.9444 0.4695 0.4596 -0.9152 0.4583 0.4665 -0.9112 0.4579 0.4535 0.4586 0.4671 1.6508 0.8035 0.7720 1.6045 0.8188 1.6891 0.7655 0.8188 0.8036 1.6877 0.7652 1.6431 0.8160 1.6038 0.8177 0.8174 1.6425 0.7780 0.8001 1.6037 0.8149 0.8167 1.6873 0.7654 0.8017 1.5934 0.8171 0.8237 1.6386 0.8237 0.8158 1.6754 0.8015 0.7657 1.6384 0.8036 0.8202 1.6324 0.7806 0.8081 1.6284 0.8160 0.8220 0.7737 0.8051 1.6508 0.8035 0.7720 1.6045 0.8188 1.6891 0.7655 0.8188 0.8036 1.6877 0.7652 1.6431 0.8160 1.6038 0.8177 0.8174 1.6425 0.7780 0.8001 1.6037 0.8149 0.8167 1.6873 0.7654 0.8017 1.5934 0.8171 0.8237 1.6386 0.8237 0.8158 1.6754 0.8015 0.7657 1.6384 0.8036 0.8202 1.6324 0.7806 0.8081 1.6284 0.8160 0.8220 0.7737 0.8051 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1379 0.1416 0.6583 0.6549 0.6370 0.1640 0.7703 0.6997 0.6962 0.1615 0.1202 0.7636 0.6325 0.1345 0.1211 0.1668 0.7638 0.1247 0.1235 0.6767 0.6916 0.6968 0.1713 0.1191 0.7608 0.6845 0.1593 0.1085 0.6914 0.6883 0.1804 0.1272 0.7638 0.6387 0.6827 0.6729 0.1900 0.1509 0.6509 0.6518 0.1514 0.1538 0.6079 0.7642 0.1511 0.6454 0.6365 0.1419 0.7644 0.6535 0.6718 0.7754 0 12 0 41 0 42 0 44 1 9 1 11 2 11 3 4 3 7 3 42 4 5 5 6 5 8 5 26 7 28 8 37 9 10 9 14 9 20 11 12 13 14 13 15 13 29 15 22 16 17 16 18 16 24 18 31 19 20 19 21 19 36 21 22 22 23 22 24 25 26 25 27 25 32 27 40 28 29 28 30 28 39 30 34 31 32 31 33 31 35 34 35 34 36 34 44 37 38 37 39 40 41 40 43 -0.020896668 -1144.218666439278 -1.45264 -0.21355 -1.66619 -1.56650 -0.24700 -1.81351 0.26959 0.00908 0.27867 2.47844 6.29968 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:1.8138,1.8372,.9831;-1.5128,3.3185,.1617;.2941,3.8129,-.8804;2.1804,1.306,-1.688;2.6506,.4525,-1.7073;3.1244,-1.348,-1.6379;3.8006,-1.7024,-2.2239;1.2439,1.0416,-1.7605;2.2664,-1.7086,-1.9676;-2.4421,2.9867,.1849;-2.9992,3.7685,.2486;.1032,3.8813,.0609;.7042,3.2275,.47;-2.9018,1.0967,-1.8208;-2.7825,1.8364,-1.1944;-3.2905,.3911,-1.271;-1.9828,-2.9433,-.1197;-1.7214,-2.9394,-1.0456;-1.1549,-2.7835,.3698;-2.7478,.8508,1.9494;-2.7012,1.6727,1.424;-3.1912,.2185,1.3505;-3.715,-.8767,.0086;-4.5945,-1.2657,.0356;-3.0851,-1.635,-.0219;2.9426,-2.2148,.9933;3.0577,-1.9705,.0539;3.172,-1.3966,1.4837;-.3698,.1416,-1.4981;-1.2651,.4861,-1.7202;-.3516,.1109,-.5153;.3514,-2.5148,1.4223;1.3288,-2.444,1.2375;.2772,-2.8921,2.3047;-.2445,.1127,1.2357;-.0789,-.8385,1.4165;-1.1403,.3377,1.5809;.6672,-2.2192,-2.3111;.5371,-2.8305,-1.5791;.1918,-1.4004,-2.0376;3.5842,.1397,2.294;3.0044,.7883,1.8439;2.0491,1.6595,.0434;3.2135,.0609,3.1782;1.0618,1.2254,1.1515; 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 1460.0574008984 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 3.050e-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:1.8138,1.8372,.9831;-1.5128,3.3185,.1617;.2941,3.8129,-.8804;2.1804,1.306,-1.688;2.6506,.4525,-1.7073;3.1244,-1.348,-1.6379;3.8006,-1.7024,-2.2239;1.2439,1.0416,-1.7605;2.2664,-1.7086,-1.9676;-2.4421,2.9867,.1849;-2.9992,3.7685,.2486;.1032,3.8813,.0609;.7042,3.2275,.47;-2.9018,1.0967,-1.8208;-2.7825,1.8364,-1.1944;-3.2905,.3911,-1.271;-1.9828,-2.9433,-.1197;-1.7214,-2.9394,-1.0456;-1.1549,-2.7835,.3698;-2.7478,.8508,1.9494;-2.7012,1.6727,1.424;-3.1912,.2185,1.3505;-3.715,-.8767,.0086;-4.5945,-1.2657,.0356;-3.0851,-1.635,-.0219;2.9426,-2.2148,.9933;3.0577,-1.9705,.0539;3.172,-1.3966,1.4837;-.3698,.1416,-1.4981;-1.2651,.4861,-1.7202;-.3516,.1109,-.5153;.3514,-2.5148,1.4223;1.3288,-2.444,1.2375;.2772,-2.8921,2.3047;-.2445,.1127,1.2357;-.0789,-.8385,1.4165;-1.1403,.3377,1.5809;.6672,-2.2192,-2.3111;.5371,-2.8305,-1.5791;.1918,-1.4004,-2.0376;3.5842,.1397,2.294;3.0044,.7883,1.8439;2.0491,1.6595,.0434;3.2135,.0609,3.1782;1.0618,1.2254,1.1515; 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 3222 GEPOL Volume 1722.2270 GEPOL Surface-area 1335.3739 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34283110 1460.05740090 -2604.40023200 -4489.12905032 1884.72881832 -0.10521870 -2281.43042495 1137.08759385 2.00638054 74.999829700724 74.999829700724 149.999659401449 -75.163094715069 -6.713124379824 -81.876219094893 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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48.8646 48.8872 48.9497 48.9756 48.9927 49.0207 49.0667 49.1398 49.2072 49.3233 49.3418 49.4461 49.5752 49.8501 50.2898 50.6076 50.9900 51.1067 51.4887 51.9140 52.3477 53.0117 53.3736 53.5785 53.6886 53.9397 54.2394 54.5917 54.6269 54.7394 54.8982 55.4801 55.8616 55.9247 56.5869 67.5008 68.1077 68.3312 68.5547 68.8281 68.9627 69.2678 69.4669 69.7404 69.8254 70.4233 71.0815 71.4400 71.7747 73.0377 73.5892 73.9557 74.1985 74.2799 74.4505 74.6079 74.7079 75.1232 75.4001 75.4604 75.5366 75.8209 76.2261 76.6019 76.6935 686.9926 688.3303 689.0576 690.6436 690.9531 692.6102 693.6347 694.0555 694.7353 695.1213 696.0036 696.1955 696.4762 696.8987 697.8286 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 -0.937655 0.471381 0.461816 -0.938572 0.451004 -0.897252 0.468912 0.450796 0.468931 -0.898000 0.468109 -0.903941 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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 -0.9377 0.4714 0.4618 -0.9386 0.4510 -0.8973 0.4689 0.4508 0.4689 -0.8980 0.4681 -0.9039 0.4582 -0.9424 0.4531 0.4522 -0.9070 0.4619 0.4693 -0.9441 0.4546 0.4540 -0.8983 0.4682 0.4723 -0.9513 0.4548 0.4514 -0.9433 0.4563 0.4584 -0.9079 0.4760 0.4675 -0.9444 0.4695 0.4596 -0.9152 0.4583 0.4665 -0.9112 0.4579 0.4536 0.4586 0.4671 1.6508 0.8034 0.7720 1.6045 0.8188 1.6892 0.7655 0.8188 0.8036 1.6877 0.7652 1.6431 0.8160 1.6037 0.8177 0.8174 1.6424 0.7780 0.8002 1.6037 0.8149 0.8167 1.6874 0.7654 0.8017 1.5934 0.8171 0.8237 1.6385 0.8238 0.8158 1.6756 0.8015 0.7657 1.6385 0.8036 0.8202 1.6324 0.7806 0.8081 1.6284 0.8161 0.8219 0.7737 0.8051 1.6508 0.8034 0.7720 1.6045 0.8188 1.6892 0.7655 0.8188 0.8036 1.6877 0.7652 1.6431 0.8160 1.6037 0.8177 0.8174 1.6424 0.7780 0.8002 1.6037 0.8149 0.8167 1.6874 0.7654 0.8017 1.5934 0.8171 0.8237 1.6385 0.8238 0.8158 1.6756 0.8015 0.7657 1.6385 0.8036 0.8202 1.6324 0.7806 0.8081 1.6284 0.8161 0.8219 0.7737 0.8051 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1380 0.1416 0.6582 0.6549 0.6369 0.1641 0.7703 0.6996 0.6962 0.1616 0.1204 0.7636 0.6324 0.1346 0.1211 0.1669 0.7638 0.1247 0.1235 0.6766 0.6916 0.6966 0.1713 0.1193 0.7608 0.6844 0.1593 0.1087 0.6913 0.6883 0.1804 0.1272 0.7638 0.6387 0.6827 0.6730 0.1899 0.1508 0.6509 0.6517 0.1515 0.1539 0.6079 0.7642 0.1512 0.6453 0.6364 0.1420 0.7643 0.6535 0.6718 0.7754 0 12 0 41 0 42 0 44 1 9 1 11 2 11 3 4 3 7 3 42 4 5 5 6 5 8 5 26 7 28 8 37 9 10 9 14 9 20 11 12 13 14 13 15 13 29 15 22 16 17 16 18 16 24 18 31 19 20 19 21 19 36 21 22 22 23 22 24 25 26 25 27 25 32 27 40 28 29 28 30 28 39 30 34 31 32 31 33 31 35 34 35 34 36 34 44 37 38 37 39 40 41 40 43 -0.020899253 -1144.218673351444 -1.45070 -0.21316 -1.66386 -1.55646 -0.24722 -1.80368 0.26340 0.00953 0.27294 2.46905 6.27582 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:1.8138,1.8372,.9831;-1.5128,3.3185,.1617;.2941,3.8129,-.8804;2.1804,1.306,-1.688;2.6506,.4525,-1.7073;3.1244,-1.348,-1.6379;3.8006,-1.7024,-2.2239;1.2439,1.0416,-1.7605;2.2664,-1.7086,-1.9676;-2.4421,2.9867,.1849;-2.9992,3.7685,.2486;.1032,3.8813,.0609;.7042,3.2275,.47;-2.9018,1.0967,-1.8208;-2.7825,1.8364,-1.1944;-3.2905,.3911,-1.271;-1.9828,-2.9433,-.1197;-1.7214,-2.9394,-1.0456;-1.1549,-2.7835,.3698;-2.7478,.8508,1.9494;-2.7012,1.6727,1.424;-3.1912,.2185,1.3505;-3.715,-.8767,.0086;-4.5945,-1.2657,.0356;-3.0851,-1.635,-.0219;2.9426,-2.2148,.9933;3.0577,-1.9705,.0539;3.172,-1.3966,1.4837;-.3698,.1416,-1.4981;-1.2651,.4861,-1.7202;-.3516,.1109,-.5153;.3514,-2.5148,1.4223;1.3288,-2.444,1.2375;.2772,-2.8921,2.3047;-.2445,.1127,1.2357;-.0789,-.8385,1.4165;-1.1403,.3377,1.5809;.6672,-2.2192,-2.3111;.5371,-2.8305,-1.5791;.1918,-1.4004,-2.0376;3.5842,.1397,2.294;3.0044,.7883,1.8439;2.0491,1.6595,.0434;3.2135,.0609,3.1782;1.0618,1.2254,1.1515; 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 1460.0574008984 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 3.050e-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:1.8138,1.8372,.9831;-1.5128,3.3185,.1617;.2941,3.8129,-.8804;2.1804,1.306,-1.688;2.6506,.4525,-1.7073;3.1244,-1.348,-1.6379;3.8006,-1.7024,-2.2239;1.2439,1.0416,-1.7605;2.2664,-1.7086,-1.9676;-2.4421,2.9867,.1849;-2.9992,3.7685,.2486;.1032,3.8813,.0609;.7042,3.2275,.47;-2.9018,1.0967,-1.8208;-2.7825,1.8364,-1.1944;-3.2905,.3911,-1.271;-1.9828,-2.9433,-.1197;-1.7214,-2.9394,-1.0456;-1.1549,-2.7835,.3698;-2.7478,.8508,1.9494;-2.7012,1.6727,1.424;-3.1912,.2185,1.3505;-3.715,-.8767,.0086;-4.5945,-1.2657,.0356;-3.0851,-1.635,-.0219;2.9426,-2.2148,.9933;3.0577,-1.9705,.0539;3.172,-1.3966,1.4837;-.3698,.1416,-1.4981;-1.2651,.4861,-1.7202;-.3516,.1109,-.5153;.3514,-2.5148,1.4223;1.3288,-2.444,1.2375;.2772,-2.8921,2.3047;-.2445,.1127,1.2357;-.0789,-.8385,1.4165;-1.1403,.3377,1.5809;.6672,-2.2192,-2.3111;.5371,-2.8305,-1.5791;.1918,-1.4004,-2.0376;3.5842,.1397,2.294;3.0044,.7883,1.8439;2.0491,1.6595,.0434;3.2135,.0609,3.1782;1.0618,1.2254,1.1515; 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 3222 GEPOL Volume 1722.2270 GEPOL Surface-area 1335.3739 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34286633 1460.05740090 -2604.40026723 -4489.12858746 1884.72832023 -0.10523846 -2281.43038577 1137.08751944 2.00638064 74.999829713984 74.999829713984 149.999659427968 -75.163025217362 -6.713123704651 -81.876148922013 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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