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:.4129,3.9189,-.938;-.397,.9311,2.7895;1.8735,-2.7733,-.139;-1.935,1.2046,-.0275;-1.1085,1.4821,.4222;.4346,2.0725,1.1369;1.0647,1.4147,.8028;-2.2517,.4388,.4924;.4933,2.8196,.5098;-.5485,.1012,3.2611;.286,-.403,3.112;2.1196,-2.2762,-.9414;1.2821,-2.2329,-1.4478;2.3571,.1909,.0405;2.2834,-.7281,-.3335;3.301,.3566,.1371;-2.2094,3.5165,-1.6392;-2.3398,2.7721,-1.0281;-2.0882,3.0876,-2.4919;1.7884,-1.1858,2.7135;1.5155,-2.0369,2.3161;2.055,-.6501,1.9524;-1.407,-3.2038,.3054;-1.1392,-2.8425,-.5614;-1.7855,-2.4405,.7867;1.5864,1.7085,-2.2692;1.2635,2.5457,-1.893;1.8985,1.203,-1.4976;-2.3698,-.9731,1.6162;-3.1969,-1.0573,2.1011;-1.7089,-.6275,2.2699;1.0286,-3.4479,1.3564;1.1827,-4.3591,1.6235;.097,-3.4085,1.0167;-.8533,.4295,-2.4491;-1.2685,.6841,-1.5986;.0212,.875,-2.4453;-.3781,-2.1414,-2.076;-.5706,-1.1805,-2.2447;-.5338,3.8775,-1.2029;-.5462,-2.5946,-2.9082;.641,4.8522,-.8938; 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 1296.0185942180 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 3.000e-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:.4129,3.9189,-.938;-.397,.9311,2.7895;1.8735,-2.7733,-.139;-1.935,1.2046,-.0275;-1.1085,1.4821,.4222;.4346,2.0725,1.1369;1.0647,1.4147,.8028;-2.2517,.4388,.4924;.4933,2.8196,.5098;-.5485,.1012,3.2611;.286,-.403,3.112;2.1196,-2.2762,-.9414;1.2821,-2.2329,-1.4478;2.3571,.1909,.0405;2.2834,-.7281,-.3335;3.301,.3566,.1371;-2.2094,3.5165,-1.6392;-2.3398,2.7721,-1.0281;-2.0882,3.0876,-2.4919;1.7884,-1.1858,2.7135;1.5155,-2.0369,2.3161;2.055,-.6501,1.9524;-1.407,-3.2038,.3054;-1.1392,-2.8425,-.5614;-1.7855,-2.4405,.7867;1.5864,1.7085,-2.2692;1.2635,2.5457,-1.893;1.8985,1.203,-1.4976;-2.3698,-.9731,1.6162;-3.1969,-1.0573,2.1011;-1.7089,-.6275,2.2699;1.0286,-3.4479,1.3564;1.1827,-4.3591,1.6235;.097,-3.4085,1.0167;-.8533,.4295,-2.4491;-1.2685,.6841,-1.5986;.0212,.875,-2.4453;-.3781,-2.1414,-2.076;-.5706,-1.1805,-2.2447;-.5338,3.8775,-1.2029;-.5462,-2.5946,-2.9082;.641,4.8522,-.8938; 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 3006 GEPOL Volume 1604.8612 GEPOL Surface-area 1231.8126 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1068.05345210 1296.01859422 -2364.07204631 -4056.72716426 1692.65511794 -0.08968235 -2129.30952470 1061.25607261 2.00640503 69.999882386253 69.999882386253 139.999764772506 -70.148001632167 -6.264252955924 -76.412254588091 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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23.8047 24.1754 24.2571 24.6946 24.7182 24.9665 25.1336 25.2228 25.7337 26.0134 26.0628 26.1676 26.5118 26.6710 26.9965 27.0744 27.1970 27.5059 27.6815 27.7142 28.3824 28.5627 28.6943 28.8728 29.2667 29.5589 29.7340 29.9643 30.0806 30.4046 30.6461 30.8653 31.0147 31.2869 31.5568 31.7986 32.0056 32.1885 32.2879 32.5911 32.9385 33.0128 33.2658 33.3657 33.4629 33.9265 34.0493 34.3783 34.7257 35.5395 35.9506 36.4239 37.1427 37.2992 38.1285 38.5993 39.7030 39.7543 39.9083 40.5440 41.0778 46.3603 47.3407 47.6105 47.7043 48.0212 48.1497 48.2487 48.2848 48.3611 48.4074 48.4266 48.4912 48.5272 48.5629 48.5748 48.6037 48.6251 48.6472 48.6763 48.7113 48.7741 48.8027 48.8491 48.8717 48.9150 48.9237 48.9879 49.0301 49.0932 49.1041 49.1331 49.1786 49.3948 49.4526 50.0169 50.3257 50.3588 50.7336 50.8672 51.2163 51.7581 52.6317 52.8180 53.1213 53.4145 53.5173 53.6398 54.1104 54.2546 54.3656 54.5843 55.0311 55.5050 55.7420 56.0994 56.6533 66.6821 67.6268 68.3582 68.6552 69.0597 69.3536 69.6235 69.7638 69.8583 70.2565 70.3136 70.8589 71.0497 71.7427 73.0854 73.8108 74.0461 74.3426 74.8691 74.9124 75.0332 75.1911 75.4150 75.6347 75.7692 75.9167 76.1500 76.5813 687.0202 688.2044 689.4768 690.3454 691.6915 693.3059 693.9721 694.6593 695.0314 695.6344 695.9464 696.0018 696.5590 697.0100 -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 -0.896681 0.453650 0.453771 -0.940207 0.454315 -0.930719 0.460528 0.463939 0.462027 -0.927619 0.458037 -0.945069 0.457289 -0.894209 0.472605 0.468490 -0.896521 0.465716 0.460116 -0.930166 0.461035 0.444612 -0.948350 0.455079 0.458944 -0.937049 0.452779 0.449676 -0.897974 0.469385 0.471008 -0.904328 0.468064 0.468332 -0.955166 0.454311 0.448375 -0.904247 0.472733 0.466225 0.466117 0.471145 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 8.8967 0.5464 0.5462 8.9402 0.5457 8.9307 0.5395 0.5361 0.5380 8.9276 0.5420 8.9451 0.5427 8.8942 0.5274 0.5315 8.8965 0.5343 0.5399 8.9302 0.5390 0.5554 8.9484 0.5449 0.5411 8.9370 0.5472 0.5503 8.8980 0.5306 0.5290 8.9043 0.5319 0.5317 8.9552 0.5457 0.5516 8.9042 0.5273 0.5338 0.5339 0.5289 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 -0.8967 0.4536 0.4538 -0.9402 0.4543 -0.9307 0.4605 0.4639 0.4620 -0.9276 0.4580 -0.9451 0.4573 -0.8942 0.4726 0.4685 -0.8965 0.4657 0.4601 -0.9302 0.4610 0.4446 -0.9484 0.4551 0.4589 -0.9370 0.4528 0.4497 -0.8980 0.4694 0.4710 -0.9043 0.4681 0.4683 -0.9552 0.4543 0.4484 -0.9042 0.4727 0.4662 0.4661 0.4711 1.6860 0.7990 0.8166 1.6339 0.8184 1.6320 0.8044 0.8096 0.8088 1.6190 0.8181 1.6043 0.8153 1.7039 0.8046 0.7644 1.6532 0.7995 0.7773 1.6127 0.8115 0.8163 1.5979 0.8151 0.8129 1.6034 0.8164 0.8196 1.6938 0.7643 0.8040 1.6786 0.7661 0.8081 1.5894 0.8206 0.8289 1.6811 0.8036 0.8064 0.7671 0.7636 1.6860 0.7990 0.8166 1.6339 0.8184 1.6320 0.8044 0.8096 0.8088 1.6190 0.8181 1.6043 0.8153 1.7039 0.8046 0.7644 1.6532 0.7995 0.7773 1.6127 0.8115 0.8163 1.5979 0.8151 0.8129 1.6034 0.8164 0.8196 1.6938 0.7643 0.8040 1.6786 0.7661 0.8081 1.5894 0.8206 0.8289 1.6811 0.8036 0.8064 0.7671 0.7636 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1278 0.1128 0.6488 0.7610 0.7424 0.6913 0.1240 0.6635 0.6728 0.1448 0.1488 0.7057 0.6774 0.1340 0.6575 0.1760 0.1623 0.6769 0.1885 0.1382 0.6110 0.7628 0.1162 0.6998 0.7676 0.1554 0.6788 0.7291 0.1321 0.6892 0.6800 0.1847 0.1246 0.1331 0.7019 0.6987 0.1591 0.7627 0.6237 0.7635 0.6194 0.6696 0.6696 0.1882 0.6124 0.7653 0 8 0 26 0 39 0 41 1 9 2 11 2 31 3 4 3 7 3 35 4 5 5 6 5 8 7 28 9 10 9 30 10 19 11 12 11 14 12 37 13 14 13 15 13 27 16 17 16 18 16 39 19 20 19 21 20 31 22 23 22 24 22 33 23 37 24 28 25 26 25 27 25 36 28 29 28 30 31 32 31 33 34 35 34 36 34 38 37 38 37 40 -0.018944237 -1067.935876892979 0.22515 -0.11922 0.10593 0.14709 0.16146 0.30855 -0.44336 0.07608 -0.36728 0.49124 1.24864 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:.412,3.9168,-.9395;-.4053,.9281,2.7961;1.8738,-2.7759,-.1402;-1.9349,1.2048,-.0262;-1.1082,1.4826,.422;.4353,2.0731,1.1335;1.0691,1.4179,.8008;-2.2501,.4394,.4947;.4974,2.8218,.5082;-.5513,.0957,3.2634;.2845,-.4032,3.1092;2.1195,-2.274,-.9402;1.2819,-2.2335,-1.447;2.3574,.1924,.0375;2.2828,-.7279,-.3331;3.301,.357,.1362;-2.2111,3.518,-1.6323;-2.337,2.768,-1.0264;-2.0925,3.0959,-2.4898;1.7856,-1.1847,2.714;1.5171,-2.0377,2.317;2.0553,-.6525,1.9518;-1.4059,-3.2033,.3057;-1.1383,-2.8424,-.5613;-1.7854,-2.4402,.7862;1.5856,1.7082,-2.2713;1.2666,2.546,-1.8929;1.9042,1.2054,-1.5006;-2.3695,-.9736,1.615;-3.1984,-1.058,2.097;-1.7107,-.6305,2.2718;1.0291,-3.4481,1.3571;1.1817,-4.3592,1.6254;.0973,-3.4073,1.0175;-.8548,.4297,-2.4488;-1.2677,.6843,-1.597;.02,.8749,-2.4423;-.3776,-2.1401,-2.0747;-.5702,-1.1789,-2.2443;-.5318,3.8741,-1.2118;-.5452,-2.5943,-2.9063;.6393,4.8508,-.8985; 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 1296.1421561068 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.997e-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:.412,3.9168,-.9395;-.4053,.9281,2.7961;1.8738,-2.7759,-.1402;-1.9349,1.2048,-.0262;-1.1082,1.4826,.422;.4353,2.0731,1.1335;1.0691,1.4179,.8008;-2.2501,.4394,.4947;.4974,2.8218,.5082;-.5513,.0957,3.2634;.2845,-.4032,3.1092;2.1195,-2.274,-.9402;1.2819,-2.2335,-1.447;2.3574,.1924,.0375;2.2828,-.7279,-.3331;3.301,.357,.1362;-2.2111,3.518,-1.6323;-2.337,2.768,-1.0264;-2.0925,3.0959,-2.4898;1.7856,-1.1847,2.714;1.5171,-2.0377,2.317;2.0553,-.6525,1.9518;-1.4059,-3.2033,.3057;-1.1383,-2.8424,-.5613;-1.7854,-2.4402,.7862;1.5856,1.7082,-2.2713;1.2666,2.546,-1.8929;1.9042,1.2054,-1.5006;-2.3695,-.9736,1.615;-3.1984,-1.058,2.097;-1.7107,-.6305,2.2718;1.0291,-3.4481,1.3571;1.1817,-4.3592,1.6254;.0973,-3.4073,1.0175;-.8548,.4297,-2.4488;-1.2677,.6843,-1.597;.02,.8749,-2.4423;-.3776,-2.1401,-2.0747;-.5702,-1.1789,-2.2443;-.5318,3.8741,-1.2118;-.5452,-2.5943,-2.9063;.6393,4.8508,-.8985; 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 3007 GEPOL Volume 1604.6731 GEPOL Surface-area 1231.5994 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.05348345 1296.14215611 -2364.19563956 -4056.99947917 1692.80383961 -0.08963808 -2129.31372096 1061.26023750 2.00640111 69.999886973971 69.999886973971 139.999773947942 -70.148518434391 -6.264399834516 -76.412918268907 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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69.8658 70.2619 70.3062 70.8684 71.0643 71.7726 73.0434 73.8695 74.0450 74.3322 74.8817 74.9307 75.0371 75.1982 75.4405 75.6618 75.7802 75.9237 76.2119 76.5883 687.0324 688.2129 689.4847 690.3482 691.6828 693.3302 693.9861 694.6652 695.0347 695.6594 695.9700 696.0204 696.5640 697.0255 -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 -0.896717 0.453525 0.453768 -0.940482 0.454453 -0.930901 0.460234 0.464066 0.461893 -0.927346 0.458300 -0.944956 0.457356 -0.894435 0.472730 0.468403 -0.896734 0.465772 0.460191 -0.929833 0.461078 0.444529 -0.948479 0.455103 0.459000 -0.936979 0.452759 0.449659 -0.897946 0.469394 0.471176 -0.904337 0.468038 0.468333 -0.955031 0.454241 0.448315 -0.904313 0.472758 0.466177 0.466081 0.471157 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 8.8967 0.5465 0.5462 8.9405 0.5455 8.9309 0.5398 0.5359 0.5381 8.9273 0.5417 8.9450 0.5426 8.8944 0.5273 0.5316 8.8967 0.5342 0.5398 8.9298 0.5389 0.5555 8.9485 0.5449 0.5410 8.9370 0.5472 0.5503 8.8979 0.5306 0.5288 8.9043 0.5320 0.5317 8.9550 0.5458 0.5517 8.9043 0.5272 0.5338 0.5339 0.5288 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 -0.8967 0.4535 0.4538 -0.9405 0.4545 -0.9309 0.4602 0.4641 0.4619 -0.9273 0.4583 -0.9450 0.4574 -0.8944 0.4727 0.4684 -0.8967 0.4658 0.4602 -0.9298 0.4611 0.4445 -0.9485 0.4551 0.4590 -0.9370 0.4528 0.4497 -0.8979 0.4694 0.4712 -0.9043 0.4680 0.4683 -0.9550 0.4542 0.4483 -0.9043 0.4728 0.4662 0.4661 0.4712 1.6859 0.7988 0.8165 1.6337 0.8184 1.6314 0.8047 0.8096 0.8088 1.6192 0.8179 1.6046 0.8151 1.7036 0.8045 0.7644 1.6531 0.7996 0.7770 1.6132 0.8114 0.8162 1.5978 0.8151 0.8128 1.6036 0.8163 0.8196 1.6940 0.7643 0.8038 1.6786 0.7662 0.8081 1.5896 0.8206 0.8289 1.6811 0.8035 0.8066 0.7671 0.7636 1.6859 0.7988 0.8165 1.6337 0.8184 1.6314 0.8047 0.8096 0.8088 1.6192 0.8179 1.6046 0.8151 1.7036 0.8045 0.7644 1.6531 0.7996 0.7770 1.6132 0.8114 0.8162 1.5978 0.8151 0.8128 1.6036 0.8163 0.8196 1.6940 0.7643 0.8038 1.6786 0.7662 0.8081 1.5896 0.8206 0.8289 1.6811 0.8035 0.8066 0.7671 0.7636 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.1278 0.1129 0.6486 0.7610 0.7435 0.6914 0.1240 0.6632 0.6724 0.1448 0.1491 0.7059 0.6775 0.1343 0.6570 0.1761 0.1627 0.6767 0.1887 0.1384 0.6105 0.7628 0.1163 0.6992 0.7677 0.1558 0.6788 0.7294 0.1322 0.6891 0.6798 0.1848 0.1247 0.1332 0.7018 0.6988 0.1592 0.7627 0.6234 0.7635 0.6193 0.6698 0.6696 0.1886 0.6121 0.7653 0 8 0 26 0 39 0 41 1 9 2 11 2 31 3 4 3 7 3 35 4 5 5 6 5 8 7 28 9 10 9 30 10 19 11 12 11 14 12 37 13 14 13 15 13 27 16 17 16 18 16 39 19 20 19 21 20 31 22 23 22 24 22 33 23 37 24 28 25 26 25 27 25 36 28 29 28 30 31 32 31 33 34 35 34 36 34 38 37 38 37 40 -0.018943921 -1067.935922173199 0.24350 -0.12003 0.12347 0.14515 0.15733 0.30248 -0.45285 0.07888 -0.37396 0.49658 1.26220 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:.4134,3.913,-.951;-.4163,.9214,2.8071;1.8742,-2.7742,-.1386;-1.9323,1.2081,-.0235;-1.1046,1.4847,.4231;.441,2.0771,1.1287;1.0733,1.4209,.7938;-2.246,.4414,.4968;.5015,2.823,.4995;-.5578,.0855,3.2675;.2802,-.4078,3.1096;2.1207,-2.2719,-.9386;1.2818,-2.2312,-1.4437;2.3592,.1938,.0339;2.2827,-.7265,-.3373;3.3026,.3575,.1336;-2.2135,3.5197,-1.6241;-2.3343,2.7665,-1.02;-2.1001,3.1015,-2.485;1.7821,-1.1842,2.7155;1.5128,-2.037,2.3177;2.0517,-.6545,1.9517;-1.4041,-3.2027,.3058;-1.1358,-2.8412,-.5608;-1.7843,-2.4401,.7862;1.5889,1.7064,-2.2766;1.2685,2.544,-1.8985;1.9079,1.2072,-1.5035;-2.3709,-.974,1.6109;-3.2014,-1.0592,2.09;-1.7134,-.6358,2.2713;1.0295,-3.4484,1.3584;1.1813,-4.3591,1.6285;.0981,-3.4077,1.0174;-.8549,.4294,-2.4472;-1.2659,.6869,-1.5951;.0193,.876,-2.4384;-.3757,-2.1378,-2.0719;-.5705,-1.1763,-2.2413;-.5352,3.8708,-1.2039;-.5428,-2.5931,-2.9027;.6397,4.8474,-.9094; 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 1296.1830320406 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.991e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 sec Total time needed 0.026 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:.4134,3.913,-.951;-.4163,.9214,2.8071;1.8742,-2.7742,-.1386;-1.9323,1.2081,-.0235;-1.1046,1.4847,.4231;.441,2.0771,1.1287;1.0733,1.4209,.7938;-2.246,.4414,.4968;.5015,2.823,.4995;-.5578,.0855,3.2675;.2802,-.4078,3.1096;2.1207,-2.2719,-.9386;1.2818,-2.2312,-1.4437;2.3592,.1938,.0339;2.2827,-.7265,-.3373;3.3026,.3575,.1336;-2.2135,3.5197,-1.6241;-2.3343,2.7665,-1.02;-2.1001,3.1015,-2.485;1.7821,-1.1842,2.7155;1.5128,-2.037,2.3177;2.0517,-.6545,1.9517;-1.4041,-3.2027,.3058;-1.1358,-2.8412,-.5608;-1.7843,-2.4401,.7862;1.5889,1.7064,-2.2766;1.2685,2.544,-1.8985;1.9079,1.2072,-1.5035;-2.3709,-.974,1.6109;-3.2014,-1.0592,2.09;-1.7134,-.6358,2.2713;1.0295,-3.4484,1.3584;1.1813,-4.3591,1.6285;.0981,-3.4077,1.0174;-.8549,.4294,-2.4472;-1.2659,.6869,-1.5951;.0193,.876,-2.4384;-.3757,-2.1378,-2.0719;-.5705,-1.1763,-2.2413;-.5352,3.8708,-1.2039;-.5428,-2.5931,-2.9027;.6397,4.8474,-.9094; 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 3007 GEPOL Volume 1604.8091 GEPOL Surface-area 1232.1690 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.05346253 1296.18303204 -2364.23649457 -4057.06314660 1692.82665203 -0.08982790 -2129.31322796 1061.25976543 2.00640154 69.999894717480 69.999894717480 139.999789434960 -70.148423202188 -6.264506390607 -76.412929592795 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 8.8968 0.5467 0.5463 8.9406 0.5455 8.9312 0.5401 0.5358 0.5387 8.9265 0.5413 8.9449 0.5425 8.8947 0.5271 0.5317 8.8971 0.5340 0.5398 8.9294 0.5389 0.5557 8.9487 0.5449 0.5410 8.9371 0.5471 0.5505 8.8979 0.5306 0.5286 8.9044 0.5319 0.5316 8.9546 0.5458 0.5519 8.9045 0.5271 0.5338 0.5339 0.5288 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 -0.8968 0.4533 0.4537 -0.9406 0.4545 -0.9312 0.4599 0.4642 0.4613 -0.9265 0.4587 -0.9449 0.4575 -0.8947 0.4729 0.4683 -0.8971 0.4660 0.4602 -0.9294 0.4611 0.4443 -0.9487 0.4551 0.4590 -0.9371 0.4529 0.4495 -0.8979 0.4694 0.4714 -0.9044 0.4681 0.4684 -0.9546 0.4542 0.4481 -0.9045 0.4729 0.4662 0.4661 0.4712 1.6860 0.7983 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0.1762 0.1630 0.6762 0.1893 0.1387 0.6099 0.7629 0.1164 0.6982 0.7678 0.1564 0.6785 0.7300 0.1324 0.6888 0.6796 0.1850 0.1250 0.1334 0.7015 0.6989 0.1593 0.7627 0.6230 0.7635 0.6189 0.6699 0.6698 0.1891 0.6113 0.7652 0 8 0 26 0 39 0 41 1 9 2 11 2 31 3 4 3 7 3 35 4 5 5 6 5 8 7 28 9 10 9 30 10 19 11 12 11 14 12 37 13 14 13 15 13 27 16 17 16 18 16 39 19 20 19 21 20 31 22 23 22 24 22 33 23 37 24 28 25 26 25 27 25 36 28 29 28 30 31 32 31 33 34 35 34 36 34 38 37 38 37 40 -0.018948090 -1067.935942289883 0.22741 -0.12474 0.10267 0.14759 0.15159 0.29917 -0.43951 0.08244 -0.35707 0.47702 1.21248 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:.4137,3.9117,-.9532;-.4201,.9182,2.8119;1.8746,-2.7724,-.1376;-1.9302,1.2097,-.0222;-1.1024,1.4863,.4245;.4437,2.0779,1.1272;1.0756,1.4217,.7916;-2.2443,.4429,.4978;.5031,2.8229,.4968;-.5616,.0808,3.2696;.277,-.412,3.1113;2.1209,-2.2708,-.9381;1.2813,-2.2297,-1.4423;2.3605,.195,.0312;2.2843,-.7267,-.3372;3.3037,.3588,.1323;-2.2153,3.5203,-1.6185;-2.3348,2.7665,-1.0148;-2.1057,3.1033,-2.4802;1.7799,-1.1841,2.7157;1.5118,-2.0371,2.3174;2.0495,-.6542,1.9519;-1.4029,-3.2027,.3059;-1.1343,-2.8412,-.5606;-1.7841,-2.4402,.7859;1.5899,1.7064,-2.2795;1.2694,2.5434,-1.8998;1.9085,1.2058,-1.5071;-2.3724,-.9744,1.6083;-3.2036,-1.0599,2.0861;-1.7156,-.6373,2.2702;1.0299,-3.4484,1.3586;1.1813,-4.359,1.6294;.0982,-3.4073,1.0183;-.8548,.4295,-2.4461;-1.2646,.6878,-1.5936;.0197,.8758,-2.4382;-.3752,-2.1363,-2.0701;-.5695,-1.1746,-2.24;-.5334,3.8692,-1.2124;-.5418,-2.5921,-2.9008;.6403,4.846,-.9144; 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 1296.2267453402 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.987e-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:.4137,3.9117,-.9532;-.4201,.9182,2.8119;1.8746,-2.7724,-.1376;-1.9302,1.2097,-.0222;-1.1024,1.4863,.4245;.4437,2.0779,1.1272;1.0756,1.4217,.7916;-2.2443,.4429,.4978;.5031,2.8229,.4968;-.5616,.0808,3.2696;.277,-.412,3.1113;2.1209,-2.2708,-.9381;1.2813,-2.2297,-1.4423;2.3605,.195,.0312;2.2843,-.7267,-.3372;3.3037,.3588,.1323;-2.2153,3.5203,-1.6185;-2.3348,2.7665,-1.0148;-2.1057,3.1033,-2.4802;1.7799,-1.1841,2.7157;1.5118,-2.0371,2.3174;2.0495,-.6542,1.9519;-1.4029,-3.2027,.3059;-1.1343,-2.8412,-.5606;-1.7841,-2.4402,.7859;1.5899,1.7064,-2.2795;1.2694,2.5434,-1.8998;1.9085,1.2058,-1.5071;-2.3724,-.9744,1.6083;-3.2036,-1.0599,2.0861;-1.7156,-.6373,2.2702;1.0299,-3.4484,1.3586;1.1813,-4.359,1.6294;.0982,-3.4073,1.0183;-.8548,.4295,-2.4461;-1.2646,.6878,-1.5936;.0197,.8758,-2.4382;-.3752,-2.1363,-2.0701;-.5695,-1.1746,-2.24;-.5334,3.8692,-1.2124;-.5418,-2.5921,-2.9008;.6403,4.846,-.9144; 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 3007 GEPOL Volume 1604.7425 GEPOL Surface-area 1232.1024 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.05340906 1296.22674534 -2364.28015440 -4057.15443065 1692.87427625 -0.08985726 -2129.31396321 1061.26055415 2.00640074 69.999899417681 69.999899417681 139.999798835363 -70.148578412151 -6.264574889948 -76.413153302099 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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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 8.8967 0.5467 0.5463 8.9405 0.5455 8.9314 0.5402 0.5357 0.5387 8.9263 0.5412 8.9449 0.5425 8.8948 0.5271 0.5318 8.8973 0.5340 0.5397 8.9293 0.5388 0.5557 8.9488 0.5448 0.5409 8.9372 0.5471 0.5505 8.8979 0.5306 0.5285 8.9045 0.5319 0.5316 8.9546 0.5458 0.5519 8.9045 0.5270 0.5337 0.5339 0.5289 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 -0.8967 0.4533 0.4537 -0.9405 0.4545 -0.9314 0.4598 0.4643 0.4613 -0.9263 0.4588 -0.9449 0.4575 -0.8948 0.4729 0.4682 -0.8973 0.4660 0.4603 -0.9293 0.4612 0.4443 -0.9488 0.4552 0.4591 -0.9372 0.4529 0.4495 -0.8979 0.4694 0.4715 -0.9045 0.4681 0.4684 -0.9546 0.4542 0.4481 -0.9045 0.4730 0.4663 0.4661 0.4711 1.6862 0.7980 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0.1894 0.1389 0.6096 0.7630 0.1166 0.6978 0.7679 0.1564 0.6783 0.7303 0.1326 0.6886 0.6795 0.1852 0.1251 0.1335 0.7014 0.6988 0.1593 0.7627 0.6228 0.7635 0.6188 0.6699 0.6698 0.1893 0.6110 0.7652 0 8 0 26 0 39 0 41 1 9 2 11 2 31 3 4 3 7 3 17 3 35 4 5 5 6 5 8 7 28 9 10 9 30 10 19 11 12 11 14 12 37 13 14 13 15 13 27 16 17 16 18 16 39 19 20 19 21 20 31 22 23 22 24 22 33 23 37 24 28 25 26 25 27 25 36 28 29 28 30 31 32 31 33 34 35 34 36 34 38 37 38 37 40 -0.018949163 -1067.935898087762 0.22620 -0.12607 0.10014 0.14620 0.14985 0.29605 -0.44218 0.08401 -0.35816 0.47534 1.20822 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:.4155,3.9086,-.9644;-.4315,.912,2.8225;1.876,-2.7708,-.1363;-1.9256,1.2129,-.019;-1.0965,1.4888,.4267;.4483,2.0804,1.1219;1.0822,1.4234,.792;-2.241,.4459,.5005;.512,2.8235,.4897;-.5699,.0706,3.2746;.2711,-.4189,3.1138;2.1205,-2.267,-.9356;1.2812,-2.2284,-1.4409;2.3634,.1983,.0286;2.2859,-.724,-.3388;3.3072,.3608,.1292;-2.2216,3.5212,-1.6056;-2.3372,2.7642,-1.0053;-2.1137,3.1093,-2.469;1.7745,-1.1834,2.7148;1.5107,-2.0381,2.317;2.0463,-.6534,1.9518;-1.4006,-3.203,.306;-1.1314,-2.8414,-.5605;-1.7838,-2.4403,.7848;1.5903,1.7031,-2.285;1.2712,2.5423,-1.9085;1.9125,1.2057,-1.5118;-2.376,-.9754,1.6027;-3.2094,-1.0614,2.0767;-1.7215,-.6403,2.2686;1.0303,-3.4477,1.3595;1.1816,-4.358,1.6313;.0986,-3.4069,1.0189;-.8548,.4296,-2.4433;-1.2628,.6887,-1.5901;.0209,.8734,-2.4389;-.3733,-2.1332,-2.0661;-.5684,-1.1716,-2.2362;-.534,3.8674,-1.2186;-.5397,-2.5895,-2.8968;.6431,4.8424,-.9252; 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 1296.3872755159 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.978e-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:.4155,3.9086,-.9644;-.4315,.912,2.8225;1.876,-2.7708,-.1363;-1.9256,1.2129,-.019;-1.0965,1.4888,.4267;.4483,2.0804,1.1219;1.0822,1.4234,.792;-2.241,.4459,.5005;.512,2.8235,.4897;-.5699,.0706,3.2746;.2711,-.4189,3.1138;2.1205,-2.267,-.9356;1.2812,-2.2284,-1.4409;2.3634,.1983,.0286;2.2859,-.724,-.3388;3.3072,.3608,.1292;-2.2216,3.5212,-1.6056;-2.3372,2.7642,-1.0053;-2.1137,3.1093,-2.469;1.7745,-1.1834,2.7148;1.5107,-2.0381,2.317;2.0463,-.6534,1.9518;-1.4006,-3.203,.306;-1.1314,-2.8414,-.5605;-1.7838,-2.4403,.7848;1.5903,1.7031,-2.285;1.2712,2.5423,-1.9085;1.9125,1.2057,-1.5118;-2.376,-.9754,1.6027;-3.2094,-1.0614,2.0767;-1.7215,-.6403,2.2686;1.0303,-3.4477,1.3595;1.1816,-4.358,1.6313;.0986,-3.4069,1.0189;-.8548,.4296,-2.4433;-1.2628,.6887,-1.5901;.0209,.8734,-2.4389;-.3733,-2.1332,-2.0661;-.5684,-1.1716,-2.2362;-.534,3.8674,-1.2186;-.5397,-2.5895,-2.8968;.6431,4.8424,-.9252; 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 3006 GEPOL Volume 1604.7194 GEPOL Surface-area 1232.1600 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.05347661 1296.38727552 -2364.44075212 -4057.50537736 1693.06462524 -0.08968741 -2129.31186126 1061.25838465 2.00640286 69.999911708145 69.999911708145 139.999823416289 -70.148334934412 -6.264747101354 -76.413082035766 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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0.1766 0.1635 0.6753 0.1898 0.1393 0.6090 0.7631 0.1168 0.6969 0.7680 0.1566 0.6776 0.7307 0.1330 0.6882 0.6792 0.1855 0.1255 0.1338 0.7009 0.6987 0.1597 0.7626 0.6224 0.7635 0.6183 0.6696 0.6693 0.1900 0.6101 0.7652 0 8 0 26 0 39 0 41 1 9 2 11 2 31 3 4 3 7 3 17 3 35 4 5 5 6 5 8 7 28 9 10 9 30 10 19 11 12 11 14 12 37 13 14 13 15 13 27 16 17 16 18 16 39 19 20 19 21 20 31 22 23 22 24 22 33 23 37 24 28 25 26 25 27 25 36 28 29 28 30 31 32 31 33 34 35 34 36 34 38 37 38 37 40 -0.018949103 -1067.935972247888 0.23940 -0.12654 0.11287 0.14583 0.14371 0.28954 -0.44259 0.09068 -0.35190 0.46948 1.19331 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:.4173,3.9054,-.9752;-.4432,.9061,2.8355;1.8776,-2.7685,-.1348;-1.9192,1.2162,-.0147;-1.0888,1.4906,.4307;.4553,2.0824,1.1195;1.0868,1.4239,.7879;-2.2363,.4486,.5028;.5153,2.8233,.4845;-.5782,.0593,3.2784;.2653,-.425,3.1134;2.1211,-2.2643,-.934;1.2811,-2.2231,-1.4382;2.3671,.2022,.0232;2.2902,-.7234,-.337;3.3106,.3634,.1282;-2.2259,3.5229,-1.593;-2.334,2.7638,-.9937;-2.1301,3.1144,-2.4595;1.7694,-1.1826,2.714;1.5071,-2.0378,2.3163;2.0414,-.6512,1.9521;-1.3986,-3.2034,.3059;-1.1284,-2.8411,-.5602;-1.7845,-2.441,.7835;1.5919,1.7006,-2.2922;1.2725,2.5396,-1.9152;1.916,1.2025,-1.5204;-2.3802,-.9759,1.5969;-3.2159,-1.0622,2.0667;-1.7275,-.6461,2.2675;1.031,-3.4472,1.3604;1.1815,-4.3571,1.6341;.0992,-3.406,1.0195;-.8539,.4299,-2.4398;-1.2611,.6908,-1.5869;.0222,.873,-2.4398;-.3714,-2.131,-2.0624;-.5681,-1.1695,-2.2323;-.5343,3.8654,-1.2227;-.5369,-2.5873,-2.8933;.6468,4.839,-.9398; 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 1296.4806756450 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.970e-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 0.013 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:.4173,3.9054,-.9752;-.4432,.9061,2.8355;1.8776,-2.7685,-.1348;-1.9192,1.2162,-.0147;-1.0888,1.4906,.4307;.4553,2.0824,1.1195;1.0868,1.4239,.7879;-2.2363,.4486,.5028;.5153,2.8233,.4845;-.5782,.0593,3.2784;.2653,-.425,3.1134;2.1211,-2.2643,-.934;1.2811,-2.2231,-1.4382;2.3671,.2022,.0232;2.2902,-.7234,-.337;3.3106,.3634,.1282;-2.2259,3.5229,-1.593;-2.334,2.7638,-.9937;-2.1301,3.1144,-2.4595;1.7694,-1.1826,2.714;1.5071,-2.0378,2.3163;2.0414,-.6512,1.9521;-1.3986,-3.2034,.3059;-1.1284,-2.8411,-.5602;-1.7845,-2.441,.7835;1.5919,1.7006,-2.2922;1.2725,2.5396,-1.9152;1.916,1.2025,-1.5204;-2.3802,-.9759,1.5969;-3.2159,-1.0622,2.0667;-1.7275,-.6461,2.2675;1.031,-3.4472,1.3604;1.1815,-4.3571,1.6341;.0992,-3.406,1.0195;-.8539,.4299,-2.4398;-1.2611,.6908,-1.5869;.0222,.873,-2.4398;-.3714,-2.131,-2.0624;-.5681,-1.1695,-2.2323;-.5343,3.8654,-1.2227;-.5369,-2.5873,-2.8933;.6468,4.839,-.9398; 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 3008 GEPOL Volume 1604.8712 GEPOL Surface-area 1232.4370 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1068.05345181 1296.48067564 -2364.53412746 -4057.70444925 1693.17032180 -0.08969522 -2129.31110435 1061.25765254 2.00640353 69.999926946225 69.999926946225 139.999853892449 -70.148392382263 -6.264880959267 -76.413273341530 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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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 8.8966 0.5472 0.5462 8.9412 0.5450 8.9316 0.5403 0.5356 0.5396 8.9248 0.5404 8.9452 0.5421 8.8953 0.5269 0.5320 8.8981 0.5339 0.5398 8.9290 0.5383 0.5558 8.9493 0.5446 0.5409 8.9377 0.5469 0.5506 8.8978 0.5304 0.5283 8.9047 0.5320 0.5315 8.9551 0.5456 0.5518 8.9048 0.5266 0.5339 0.5338 0.5290 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 -0.8966 0.4528 0.4538 -0.9412 0.4550 -0.9316 0.4597 0.4644 0.4604 -0.9248 0.4596 -0.9452 0.4579 -0.8953 0.4731 0.4680 -0.8981 0.4661 0.4602 -0.9290 0.4617 0.4442 -0.9493 0.4554 0.4591 -0.9377 0.4531 0.4494 -0.8978 0.4696 0.4717 -0.9047 0.4680 0.4685 -0.9551 0.4544 0.4482 -0.9048 0.4734 0.4661 0.4662 0.4710 1.6863 0.7970 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0.1766 0.1639 0.6748 0.1901 0.1397 0.6086 0.7632 0.1170 0.6959 0.7682 0.1569 0.6769 0.7313 0.1335 0.6877 0.6790 0.1858 0.1258 0.1340 0.7005 0.6985 0.1601 0.7625 0.6222 0.7634 0.6180 0.6694 0.6689 0.1905 0.6093 0.7651 0 8 0 26 0 39 0 41 1 9 2 11 2 31 3 4 3 7 3 17 3 35 4 5 5 6 5 8 7 28 9 10 9 30 10 19 11 12 11 14 12 37 13 14 13 15 13 27 16 17 16 18 16 39 19 20 19 21 20 31 22 23 22 24 22 33 23 37 24 28 25 26 25 27 25 36 28 29 28 30 31 32 31 33 34 35 34 36 34 38 37 38 37 40 -0.018949795 -1067.935990480034 0.22728 -0.12787 0.09941 0.14645 0.13655 0.28300 -0.43688 0.09719 -0.33969 0.45317 1.15186 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:.4173,3.9054,-.9752;-.4432,.9061,2.8355;1.8776,-2.7685,-.1348;-1.9192,1.2162,-.0147;-1.0888,1.4906,.4307;.4553,2.0824,1.1195;1.0868,1.4239,.7879;-2.2363,.4486,.5028;.5153,2.8233,.4845;-.5782,.0593,3.2784;.2653,-.425,3.1134;2.1211,-2.2643,-.934;1.2811,-2.2231,-1.4382;2.3671,.2022,.0232;2.2902,-.7234,-.337;3.3106,.3634,.1282;-2.2259,3.5229,-1.593;-2.334,2.7638,-.9937;-2.1301,3.1144,-2.4595;1.7694,-1.1826,2.714;1.5071,-2.0378,2.3163;2.0414,-.6512,1.9521;-1.3986,-3.2034,.3059;-1.1284,-2.8411,-.5602;-1.7845,-2.441,.7835;1.5919,1.7006,-2.2922;1.2725,2.5396,-1.9152;1.916,1.2025,-1.5204;-2.3802,-.9759,1.5969;-3.2159,-1.0622,2.0667;-1.7275,-.6461,2.2675;1.031,-3.4472,1.3604;1.1815,-4.3571,1.6341;.0992,-3.406,1.0195;-.8539,.4299,-2.4398;-1.2611,.6908,-1.5869;.0222,.873,-2.4398;-.3714,-2.131,-2.0624;-.5681,-1.1695,-2.2323;-.5343,3.8654,-1.2227;-.5369,-2.5873,-2.8933;.6468,4.839,-.9398; 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 1296.4806756450 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.970e-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:.4173,3.9054,-.9752;-.4432,.9061,2.8355;1.8776,-2.7685,-.1348;-1.9192,1.2162,-.0147;-1.0888,1.4906,.4307;.4553,2.0824,1.1195;1.0868,1.4239,.7879;-2.2363,.4486,.5028;.5153,2.8233,.4845;-.5782,.0593,3.2784;.2653,-.425,3.1134;2.1211,-2.2643,-.934;1.2811,-2.2231,-1.4382;2.3671,.2022,.0232;2.2902,-.7234,-.337;3.3106,.3634,.1282;-2.2259,3.5229,-1.593;-2.334,2.7638,-.9937;-2.1301,3.1144,-2.4595;1.7694,-1.1826,2.714;1.5071,-2.0378,2.3163;2.0414,-.6512,1.9521;-1.3986,-3.2034,.3059;-1.1284,-2.8411,-.5602;-1.7845,-2.441,.7835;1.5919,1.7006,-2.2922;1.2725,2.5396,-1.9152;1.916,1.2025,-1.5204;-2.3802,-.9759,1.5969;-3.2159,-1.0622,2.0667;-1.7275,-.6461,2.2675;1.031,-3.4472,1.3604;1.1815,-4.3571,1.6341;.0992,-3.406,1.0195;-.8539,.4299,-2.4398;-1.2611,.6908,-1.5869;.0222,.873,-2.4398;-.3714,-2.131,-2.0624;-.5681,-1.1695,-2.2323;-.5343,3.8654,-1.2227;-.5369,-2.5873,-2.8933;.6468,4.839,-.9398; 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 3008 GEPOL Volume 1604.8712 GEPOL Surface-area 1232.4370 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1068.05347083 1296.48067564 -2364.53414647 -4057.70561042 1693.17146395 -0.08969630 -2129.31240605 1061.25893523 2.00640234 69.999926943824 69.999926943824 139.999853887649 -70.148429267218 -6.264882604430 -76.413311871648 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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