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:-.1536,.1951,1.6467;-3.0206,1.6572,-1.472;-.5394,4.4192,-.6363;1.685,1.9916,-1.2625;1.9028,1.5531,-.4235;3.0664,.1114,-2.887;2.3781,-.4031,-3.3197;.9123,2.5627,-1.0763;2.5857,.8386,-2.4577;-2.5146,2.0266,-2.2218;-1.9195,2.6736,-1.8035;-.593,3.4621,-.7202;-.9866,3.1348,.1301;1.3619,-3.0408,-.2203;.562,-2.479,-.3761;1.2043,-3.8704,-.6818;-3.7721,1.0777,.0751;-3.6373,.1111,.221;-4.7106,1.2393,.2118;2.4753,.4869,1.0628;3.1638,.8771,1.6106;2.9127,-.2208,.5212;-1.7216,2.4213,1.4641;-2.5118,2.0217,1.0559;-1.1277,1.6569,1.6166;3.5299,-1.3555,-.5494;2.8122,-2.0181,-.5236;3.406,-.8847,-1.3982;-.7253,-1.3951,-.4776;-.5033,-.7842,.2649;-.6543,-.8342,-1.2913;1.7165,-2.9136,2.4954;2.2388,-2.1054,2.5325;1.576,-3.0549,1.5352;-3.2745,-1.5468,.446;-2.3791,-1.5732,.0394;-3.1016,-1.6222,1.3906;-.4571,.2441,-2.5732;-1.2304,.8471,-2.493;.2826,.7569,-2.2147;-.6588,-1.8552,3.3226;-.5266,-1.5832,4.2368;.8196,.2785,1.5628;.1744,-2.3168,3.0743;-.3348,-.4857,2.3359; 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 1451.6035024692 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 3.115e-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 0.015 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:-.1536,.1951,1.6467;-3.0206,1.6572,-1.472;-.5394,4.4192,-.6363;1.685,1.9916,-1.2625;1.9028,1.5531,-.4235;3.0664,.1114,-2.887;2.3781,-.4031,-3.3197;.9123,2.5627,-1.0763;2.5857,.8386,-2.4577;-2.5146,2.0266,-2.2218;-1.9195,2.6736,-1.8035;-.593,3.4621,-.7202;-.9866,3.1348,.1301;1.3619,-3.0408,-.2203;.562,-2.479,-.3761;1.2043,-3.8704,-.6818;-3.7721,1.0777,.0751;-3.6373,.1111,.221;-4.7106,1.2393,.2118;2.4753,.4869,1.0628;3.1638,.8771,1.6106;2.9127,-.2208,.5212;-1.7216,2.4213,1.4641;-2.5118,2.0217,1.0559;-1.1277,1.6569,1.6166;3.5299,-1.3555,-.5494;2.8122,-2.0181,-.5236;3.406,-.8847,-1.3982;-.7253,-1.3951,-.4776;-.5033,-.7842,.2649;-.6543,-.8342,-1.2913;1.7165,-2.9136,2.4954;2.2388,-2.1054,2.5325;1.576,-3.0549,1.5352;-3.2745,-1.5468,.446;-2.3791,-1.5732,.0394;-3.1016,-1.6222,1.3906;-.4571,.2441,-2.5732;-1.2304,.8471,-2.493;.2826,.7569,-2.2147;-.6588,-1.8552,3.3226;-.5266,-1.5832,4.2368;.8196,.2785,1.5628;.1744,-2.3168,3.0743;-.3348,-.4857,2.3359; 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 3228 GEPOL Volume 1723.9210 GEPOL Surface-area 1340.0545 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1144.33946509 1451.60350247 -2595.94296756 -4472.29506370 1876.35209614 -0.10350149 -2281.42886689 1137.08940180 2.00637598 74.999962208718 74.999962208718 149.999924417435 -75.163962996311 -6.711991789777 -81.875954786088 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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3.6070 4.2112 4.4690 4.5560 5.0223 5.4669 5.6057 5.9026 6.1424 6.5710 6.6890 7.5749 7.7054 7.8001 8.2416 8.4735 8.8652 8.9918 9.0421 9.3302 9.4642 9.5808 9.6101 9.8705 9.9895 10.0787 10.1785 10.2960 21.6776 22.2201 22.4691 22.6688 22.8992 23.0604 23.0994 23.3225 23.7605 23.8410 24.2675 24.3447 24.3936 24.6949 24.8011 24.9467 25.1731 25.3384 25.4596 25.4674 25.8437 26.2202 26.3499 26.5100 26.8430 26.9576 26.9727 27.2441 27.5403 27.6179 27.8236 28.1089 28.3454 28.5521 28.6213 28.9092 29.0818 29.2876 29.7931 29.9559 30.2721 30.3351 30.6154 30.8869 31.0053 31.1368 31.4499 31.6365 32.0018 32.2868 32.5115 32.7631 32.8917 33.0280 33.2878 33.3555 33.5606 33.8137 33.9651 34.0431 34.3433 34.5698 34.6570 34.8947 35.8484 36.0699 36.7626 37.5227 37.8040 38.9440 39.2432 39.5218 39.8349 40.5347 40.8160 46.5296 47.4231 47.6127 47.6933 47.9895 48.1199 48.1513 48.2779 48.2905 48.3699 48.3907 48.4479 48.4560 48.5001 48.5207 48.5541 48.5825 48.6133 48.6350 48.6755 48.6974 48.7386 48.7618 48.7753 48.8239 48.8395 48.8813 48.9220 48.9465 49.0131 49.0443 49.0648 49.1339 49.1698 49.2859 49.3253 49.3887 49.5216 49.6765 50.3422 50.8225 50.9448 51.2478 51.6441 51.9400 52.3154 53.0611 53.2067 53.5140 53.6148 53.7403 53.9682 54.2905 54.6108 54.8130 55.0662 55.3479 55.5865 56.0019 57.0233 67.5376 67.6253 68.0296 68.3908 69.1541 69.2306 69.3185 69.6423 69.8925 69.9484 70.6976 70.7970 71.0149 72.1196 72.9902 73.3499 74.0000 74.1611 74.6651 74.7738 74.8319 74.9757 75.1083 75.2838 75.3668 75.4796 75.7272 75.8788 76.1964 76.7070 687.3823 687.9884 689.1934 689.8266 691.7623 692.6337 692.7089 694.3755 694.9192 695.0627 695.4763 696.2517 696.3249 696.9390 697.6971 -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 -0.937422 0.454118 0.466780 -0.945032 0.450279 -0.903185 0.460971 0.462334 0.466367 -0.941999 0.448887 -0.902778 0.467377 -0.900089 0.476849 0.470997 -0.899091 0.467721 0.467894 -0.903687 0.468790 0.469980 -0.947205 0.452756 0.460456 -0.946642 0.457774 0.449638 -0.943746 0.462004 0.466267 -0.912026 0.453332 0.464439 -0.911899 0.465558 0.456188 -0.933460 0.452516 0.441391 -0.912072 0.460705 0.472543 0.460656 0.464763 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 8.9374 0.5459 0.5332 8.9450 0.5497 8.9032 0.5390 0.5377 0.5336 8.9420 0.5511 8.9028 0.5326 8.9001 0.5232 0.5290 8.8991 0.5323 0.5321 8.9037 0.5312 0.5300 8.9472 0.5472 0.5395 8.9466 0.5422 0.5504 8.9437 0.5380 0.5337 8.9120 0.5467 0.5356 8.9119 0.5344 0.5438 8.9335 0.5475 0.5586 8.9121 0.5393 0.5275 0.5393 0.5352 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 -0.9374 0.4541 0.4668 -0.9450 0.4503 -0.9032 0.4610 0.4623 0.4664 -0.9420 0.4489 -0.9028 0.4674 -0.9001 0.4768 0.4710 -0.8991 0.4677 0.4679 -0.9037 0.4688 0.4700 -0.9472 0.4528 0.4605 -0.9466 0.4578 0.4496 -0.9437 0.4620 0.4663 -0.9120 0.4533 0.4644 -0.9119 0.4656 0.4562 -0.9335 0.4525 0.4414 -0.9121 0.4607 0.4725 0.4607 0.4648 1.6545 0.8175 0.7671 1.6049 0.8177 1.6409 0.7741 0.8125 0.7999 1.6002 0.8196 1.6805 0.8085 1.6911 0.7961 0.7636 1.6833 0.8080 0.7658 1.6774 0.7654 0.8067 1.6007 0.8170 0.8112 1.5983 0.8126 0.8247 1.6497 0.8112 0.8120 1.6315 0.7843 0.8081 1.6359 0.8078 0.7793 1.6086 0.8258 0.8245 1.6353 0.7724 0.7984 0.8139 0.8120 1.6545 0.8175 0.7671 1.6049 0.8177 1.6409 0.7741 0.8125 0.7999 1.6002 0.8196 1.6805 0.8085 1.6911 0.7961 0.7636 1.6833 0.8080 0.7658 1.6774 0.7654 0.8067 1.6007 0.8170 0.8112 1.5983 0.8126 0.8247 1.6497 0.8112 0.8120 1.6315 0.7843 0.8081 1.6359 0.8078 0.7793 1.6086 0.8258 0.8245 1.6353 0.7724 0.7984 0.8139 0.8120 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1358 0.1657 0.6554 0.6387 0.6897 0.1272 0.7651 0.6996 0.6692 0.1140 0.7706 0.6959 0.1430 0.1373 0.7015 0.1645 0.1173 0.6206 0.1834 0.6254 0.7609 0.1273 0.1376 0.1658 0.6341 0.7641 0.1201 0.1709 0.7632 0.6161 0.1353 0.1870 0.6955 0.6760 0.6838 0.6814 0.6380 0.6319 0.1496 0.1788 0.7712 0.6706 0.1554 0.6590 0.7728 0.6617 0.7184 0.7733 0.6573 0.1687 0 24 0 29 0 42 0 44 1 9 1 16 2 11 3 4 3 7 4 19 5 6 5 8 5 27 7 11 9 10 9 38 10 11 11 12 12 22 13 14 13 15 13 26 13 33 14 28 16 17 16 18 16 23 17 34 19 20 19 21 19 42 21 25 22 23 22 24 25 26 25 27 28 29 28 30 28 35 30 37 31 32 31 33 31 43 34 35 34 36 37 38 37 39 40 41 40 43 40 44 -0.020517808 -1144.217140929594 -0.15106 0.01886 -0.13220 0.47683 -0.30459 0.17224 2.47271 0.27016 2.74286 2.75144 6.99362 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:-.1555,.1942,1.6467;-3.0185,1.658,-1.4767;-.5387,4.4175,-.6345;1.6859,1.9915,-1.2611;1.9058,1.5556,-.4205;3.0655,.1123,-2.8847;2.3758,-.4006,-3.3173;.9123,2.5608,-1.0733;2.5845,.8395,-2.4549;-2.5134,2.0279,-2.2267;-1.9168,2.6726,-1.8066;-.5925,3.4606,-.72;-.9859,3.1319,.1296;1.3596,-3.0417,-.2205;.5615,-2.4781,-.3791;1.2023,-3.8714,-.6819;-3.7711,1.0776,.0717;-3.6383,.1105,.22;-4.7089,1.2413,.2099;2.4727,.489,1.0607;3.1611,.8766,1.6097;2.9095,-.219,.5193;-1.7233,2.4186,1.4628;-2.5123,2.0184,1.0525;-1.1298,1.6537,1.6153;3.528,-1.3561,-.5483;2.81,-2.0184,-.5234;3.4053,-.8847,-1.397;-.7254,-1.3953,-.4768;-.5029,-.7842,.2655;-.6552,-.8342,-1.2903;1.7183,-2.9136,2.4941;2.2387,-2.1042,2.5306;1.5734,-3.0528,1.5345;-3.2737,-1.545,.4514;-2.3802,-1.5707,.041;-3.0955,-1.6169,1.395;-.4583,.244,-2.5719;-1.2303,.8492,-2.4954;.2812,.7573,-2.2133;-.6548,-1.8578,3.3243;-.5215,-1.5838,4.237;.8176,.2777,1.5634;.1789,-2.3183,3.076;-.3338,-.4872,2.3359; 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 1451.8991966372 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 3.111e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.031 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:-.1555,.1942,1.6467;-3.0185,1.658,-1.4767;-.5387,4.4175,-.6345;1.6859,1.9915,-1.2611;1.9058,1.5556,-.4205;3.0655,.1123,-2.8847;2.3758,-.4006,-3.3173;.9123,2.5608,-1.0733;2.5845,.8395,-2.4549;-2.5134,2.0279,-2.2267;-1.9168,2.6726,-1.8066;-.5925,3.4606,-.72;-.9859,3.1319,.1296;1.3596,-3.0417,-.2205;.5615,-2.4781,-.3791;1.2023,-3.8714,-.6819;-3.7711,1.0776,.0717;-3.6383,.1105,.22;-4.7089,1.2413,.2099;2.4727,.489,1.0607;3.1611,.8766,1.6097;2.9095,-.219,.5193;-1.7233,2.4186,1.4628;-2.5123,2.0184,1.0525;-1.1298,1.6537,1.6153;3.528,-1.3561,-.5483;2.81,-2.0184,-.5234;3.4053,-.8847,-1.397;-.7254,-1.3953,-.4768;-.5029,-.7842,.2655;-.6552,-.8342,-1.2903;1.7183,-2.9136,2.4941;2.2387,-2.1042,2.5306;1.5734,-3.0528,1.5345;-3.2737,-1.545,.4514;-2.3802,-1.5707,.041;-3.0955,-1.6169,1.395;-.4583,.244,-2.5719;-1.2303,.8492,-2.4954;.2812,.7573,-2.2133;-.6548,-1.8578,3.3243;-.5215,-1.5838,4.237;.8176,.2777,1.5634;.1789,-2.3183,3.076;-.3338,-.4872,2.3359; 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 3229 GEPOL Volume 1723.5269 GEPOL Surface-area 1339.5865 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.33953555 1451.89919664 -2596.23873219 -4472.86146813 1876.62273593 -0.10365197 -2281.43269425 1137.09315869 2.00637272 74.999962778387 74.999962778387 149.999925556775 -75.164511379283 -6.712150301592 -81.876661680875 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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48.8344 48.8833 48.9208 48.9417 49.0134 49.0450 49.0653 49.1363 49.1721 49.2866 49.3266 49.3873 49.5215 49.6762 50.3403 50.8171 50.9453 51.2446 51.6407 51.9411 52.3113 53.0547 53.2050 53.5117 53.6118 53.7405 53.9654 54.2946 54.6080 54.8090 55.0764 55.3519 55.5903 56.0040 57.0206 67.5555 67.6416 68.0285 68.3844 69.1654 69.2501 69.3438 69.6523 69.8970 69.9644 70.7162 70.8141 71.0332 72.1226 72.9966 73.3525 74.0013 74.1775 74.6691 74.7859 74.8589 74.9765 75.0978 75.2859 75.3643 75.4848 75.7316 75.8727 76.2001 76.7188 687.3870 687.9921 689.2018 689.8307 691.7725 692.6418 692.7232 694.3954 694.9272 695.0815 695.4845 696.2589 696.3339 696.9449 697.7102 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 -0.937167 0.454079 0.466830 -0.945207 0.450298 -0.903269 0.460909 0.462280 0.466329 -0.941758 0.448916 -0.902757 0.467356 -0.900195 0.476876 0.470984 -0.899104 0.467774 0.467838 -0.903549 0.468844 0.470030 -0.947447 0.452693 0.460442 -0.946613 0.457755 0.449631 -0.943789 0.462015 0.466270 -0.911999 0.453376 0.464456 -0.911729 0.465519 0.456224 -0.933499 0.452518 0.441383 -0.912206 0.460633 0.472577 0.460666 0.464789 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 8.9372 0.5459 0.5332 8.9452 0.5497 8.9033 0.5391 0.5377 0.5337 8.9418 0.5511 8.9028 0.5326 8.9002 0.5231 0.5290 8.8991 0.5322 0.5322 8.9035 0.5312 0.5300 8.9474 0.5473 0.5396 8.9466 0.5422 0.5504 8.9438 0.5380 0.5337 8.9120 0.5466 0.5355 8.9117 0.5345 0.5438 8.9335 0.5475 0.5586 8.9122 0.5394 0.5274 0.5393 0.5352 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 -0.9372 0.4541 0.4668 -0.9452 0.4503 -0.9033 0.4609 0.4623 0.4663 -0.9418 0.4489 -0.9028 0.4674 -0.9002 0.4769 0.4710 -0.8991 0.4678 0.4678 -0.9035 0.4688 0.4700 -0.9474 0.4527 0.4604 -0.9466 0.4578 0.4496 -0.9438 0.4620 0.4663 -0.9120 0.4534 0.4645 -0.9117 0.4655 0.4562 -0.9335 0.4525 0.4414 -0.9122 0.4606 0.4726 0.4607 0.4648 1.6550 0.8175 0.7670 1.6048 0.8177 1.6409 0.7741 0.8125 0.8000 1.6007 0.8196 1.6805 0.8086 1.6909 0.7960 0.7636 1.6833 0.8079 0.7658 1.6779 0.7653 0.8066 1.6004 0.8171 0.8112 1.5984 0.8126 0.8247 1.6497 0.8112 0.8120 1.6316 0.7843 0.8081 1.6362 0.8078 0.7793 1.6085 0.8258 0.8245 1.6351 0.7725 0.7984 0.8139 0.8120 1.6550 0.8175 0.7670 1.6048 0.8177 1.6409 0.7741 0.8125 0.8000 1.6007 0.8196 1.6805 0.8086 1.6909 0.7960 0.7636 1.6833 0.8079 0.7658 1.6779 0.7653 0.8066 1.6004 0.8171 0.8112 1.5984 0.8126 0.8247 1.6497 0.8112 0.8120 1.6316 0.7843 0.8081 1.6362 0.8078 0.7793 1.6085 0.8258 0.8245 1.6351 0.7725 0.7984 0.8139 0.8120 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1359 0.1658 0.6555 0.6389 0.6899 0.1269 0.7651 0.6992 0.6692 0.1146 0.7707 0.6957 0.1431 0.1374 0.7015 0.1647 0.1173 0.6206 0.1835 0.6251 0.7609 0.1273 0.1377 0.1660 0.6339 0.7641 0.1205 0.1710 0.7632 0.6160 0.1352 0.1870 0.6953 0.6759 0.6838 0.6814 0.6378 0.6320 0.1495 0.1788 0.7712 0.6705 0.1557 0.6591 0.7727 0.6615 0.7184 0.7734 0.6571 0.1686 0 24 0 29 0 42 0 44 1 9 1 16 2 11 3 4 3 7 4 19 5 6 5 8 5 27 7 11 9 10 9 38 10 11 11 12 12 22 13 14 13 15 13 26 13 33 14 28 16 17 16 18 16 23 17 34 19 20 19 21 19 42 21 25 22 23 22 24 25 26 25 27 28 29 28 30 28 35 30 37 31 32 31 33 31 43 34 35 34 36 37 38 37 39 40 41 40 43 40 44 -0.020530283 -1144.217120858838 -0.14564 0.01835 -0.12729 0.48589 -0.30426 0.18163 2.47040 0.27038 2.74078 2.74974 6.98927 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:-.1614,.1911,1.6469;-3.0131,1.6641,-1.4936;-.5363,4.4105,-.6323;1.6955,1.9957,-1.2533;1.9024,1.5513,-.4116;3.0616,.1182,-2.8772;2.3688,-.3928,-3.3078;.9172,2.5595,-1.0667;2.5784,.8435,-2.4449;-2.5057,2.031,-2.2429;-1.912,2.6759,-1.8186;-.5898,3.4539,-.7195;-.9872,3.1243,.1273;1.3526,-3.0438,-.2242;.5511,-2.4826,-.3763;1.1965,-3.8744,-.6842;-3.7674,1.0809,.0609;-3.6351,.1134,.2171;-4.7048,1.2452,.2004;2.4643,.4939,1.055;3.153,.8812,1.6023;2.9011,-.2155,.5154;-1.7283,2.4095,1.4581;-2.5158,2.0075,1.0452;-1.1358,1.643,1.6099;3.5216,-1.3567,-.5462;2.8048,-2.0199,-.5207;3.3978,-.8854,-1.3947;-.7241,-1.3944,-.4759;-.5029,-.7826,.2667;-.6537,-.8334,-1.2894;1.7205,-2.9105,2.4882;2.2425,-2.1023,2.526;1.5802,-3.0508,1.5287;-3.2694,-1.5337,.464;-2.3753,-1.5672,.0568;-3.092,-1.606,1.4074;-.4591,.2447,-2.5716;-1.2319,.849,-2.4938;.2779,.7601,-2.2102;-.642,-1.8634,3.3307;-.5019,-1.5902,4.2412;.8117,.274,1.5661;.1901,-2.3234,3.0766;-.3326,-.4906,2.3374; 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 1452.9767746079 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 3.098e-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:-.1614,.1911,1.6469;-3.0131,1.6641,-1.4936;-.5363,4.4105,-.6323;1.6955,1.9957,-1.2533;1.9024,1.5513,-.4116;3.0616,.1182,-2.8772;2.3688,-.3928,-3.3078;.9172,2.5595,-1.0667;2.5784,.8435,-2.4449;-2.5057,2.031,-2.2429;-1.912,2.6759,-1.8186;-.5898,3.4539,-.7195;-.9872,3.1243,.1273;1.3526,-3.0438,-.2242;.5511,-2.4826,-.3763;1.1965,-3.8744,-.6842;-3.7674,1.0809,.0609;-3.6351,.1134,.2171;-4.7048,1.2452,.2004;2.4643,.4939,1.055;3.153,.8812,1.6023;2.9011,-.2155,.5154;-1.7283,2.4095,1.4581;-2.5158,2.0075,1.0452;-1.1358,1.643,1.6099;3.5216,-1.3567,-.5462;2.8048,-2.0199,-.5207;3.3978,-.8854,-1.3947;-.7241,-1.3944,-.4759;-.5029,-.7826,.2667;-.6537,-.8334,-1.2894;1.7205,-2.9105,2.4882;2.2425,-2.1023,2.526;1.5802,-3.0508,1.5287;-3.2694,-1.5337,.464;-2.3753,-1.5672,.0568;-3.092,-1.606,1.4074;-.4591,.2447,-2.5716;-1.2319,.849,-2.4938;.2779,.7601,-2.2102;-.642,-1.8634,3.3307;-.5019,-1.5902,4.2412;.8117,.274,1.5661;.1901,-2.3234,3.0766;-.3326,-.4906,2.3374; 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 3229 GEPOL Volume 1722.1858 GEPOL Surface-area 1337.3477 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.33985504 1452.97677461 -2597.31662965 -4474.97833108 1877.66170143 -0.10387808 -2281.44528029 1137.10542525 2.00636215 74.999965100058 74.999965100058 149.999930200116 -75.165931593629 -6.712734673948 -81.878666267577 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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25 26 25 27 28 29 28 30 28 35 30 37 31 32 31 33 31 43 34 35 34 36 37 38 37 39 40 41 40 43 40 44 -0.020570090 -1144.217166048390 -0.16194 0.01062 -0.15132 0.45996 -0.30745 0.15251 2.49194 0.27120 2.76314 2.77148 7.04455 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:-.1627,.1898,1.648;-3.012,1.664,-1.4969;-.5358,4.4089,-.6318;1.6948,1.9936,-1.2526;1.9078,1.5556,-.4095;3.06,.119,-2.8756;2.3663,-.3911,-3.3058;.918,2.5594,-1.0657;2.5785,.845,-2.4424;-2.5045,2.032,-2.2457;-1.9112,2.677,-1.8212;-.5901,3.4524,-.7194;-.9879,3.1226,.1274;1.3514,-3.0449,-.2242;.5519,-2.4811,-.3786;1.1942,-3.8749,-.6847;-3.7668,1.0812,.0583;-3.6336,.1145,.2166;-4.7042,1.2454,.1983;2.4625,.4943,1.0541;3.1515,.8826,1.6013;2.899,-.217,.5167;-1.7299,2.4077,1.4572;-2.5172,2.0064,1.043;-1.1376,1.6412,1.6098;3.5198,-1.3569,-.5458;2.8026,-2.0197,-.5214;3.3971,-.8847,-1.394;-.7249,-1.3951,-.4749;-.5025,-.784,.268;-.6559,-.8334,-1.2881;1.7239,-2.9109,2.4873;2.2449,-2.1018,2.5228;1.5787,-3.0514,1.5283;-3.2701,-1.532,.4665;-2.3767,-1.5648,.0574;-3.0914,-1.6025,1.4101;-.459,.2437,-2.5708;-1.2306,.8505,-2.4971;.2788,.7585,-2.2109;-.6385,-1.865,3.3323;-.4985,-1.5915,4.2436;.8103,.2749,1.5664;.1946,-2.3235,3.0774;-.3332,-.4919,2.3388; 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 1453.1237405758 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 3.098e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.031 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:-.1627,.1898,1.648;-3.012,1.664,-1.4969;-.5358,4.4089,-.6318;1.6948,1.9936,-1.2526;1.9078,1.5556,-.4095;3.06,.119,-2.8756;2.3663,-.3911,-3.3058;.918,2.5594,-1.0657;2.5785,.845,-2.4424;-2.5045,2.032,-2.2457;-1.9112,2.677,-1.8212;-.5901,3.4524,-.7194;-.9879,3.1226,.1274;1.3514,-3.0449,-.2242;.5519,-2.4811,-.3786;1.1942,-3.8749,-.6847;-3.7668,1.0812,.0583;-3.6336,.1145,.2166;-4.7042,1.2454,.1983;2.4625,.4943,1.0541;3.1515,.8826,1.6013;2.899,-.217,.5167;-1.7299,2.4077,1.4572;-2.5172,2.0064,1.043;-1.1376,1.6412,1.6098;3.5198,-1.3569,-.5458;2.8026,-2.0197,-.5214;3.3971,-.8847,-1.394;-.7249,-1.3951,-.4749;-.5025,-.784,.268;-.6559,-.8334,-1.2881;1.7239,-2.9109,2.4873;2.2449,-2.1018,2.5228;1.5787,-3.0514,1.5283;-3.2701,-1.532,.4665;-2.3767,-1.5648,.0574;-3.0914,-1.6025,1.4101;-.459,.2437,-2.5708;-1.2306,.8505,-2.4971;.2788,.7585,-2.2109;-.6385,-1.865,3.3323;-.4985,-1.5915,4.2436;.8103,.2749,1.5664;.1946,-2.3235,3.0774;-.3332,-.4919,2.3388; 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 3226 GEPOL Volume 1722.1678 GEPOL Surface-area 1337.1850 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.33995574 1453.12374058 -2597.46369632 -4475.28362352 1877.81992720 -0.10378679 -2281.44002006 1137.10006431 2.00636698 74.999967601341 74.999967601341 149.999935202682 -75.165312377467 -6.712785235836 -81.878097613304 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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1.0000 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 -0.9365 0.4541 0.4668 -0.9470 0.4510 -0.9040 0.4605 0.4621 0.4664 -0.9403 0.4492 -0.9027 0.4672 -0.9009 0.4772 0.4708 -0.8994 0.4681 0.4677 -0.9029 0.4692 0.4702 -0.9489 0.4527 0.4605 -0.9467 0.4577 0.4497 -0.9442 0.4626 0.4664 -0.9119 0.4537 0.4648 -0.9112 0.4656 0.4565 -0.9333 0.4529 0.4407 -0.9130 0.4602 0.4728 0.4609 0.4648 1.6563 0.8173 0.7670 1.6031 0.8174 1.6402 0.7745 0.8127 0.8005 1.6030 0.8192 1.6806 0.8089 1.6899 0.7957 0.7638 1.6833 0.8074 0.7659 1.6799 0.7650 0.8065 1.5989 0.8174 0.8110 1.5983 0.8127 0.8248 1.6492 0.8104 0.8119 1.6322 0.7840 0.8079 1.6372 0.8077 0.7789 1.6086 0.8254 0.8247 1.6341 0.7728 0.7979 0.8137 0.8120 1.6563 0.8173 0.7670 1.6031 0.8174 1.6402 0.7745 0.8127 0.8005 1.6030 0.8192 1.6806 0.8089 1.6899 0.7957 0.7638 1.6833 0.8074 0.7659 1.6799 0.7650 0.8065 1.5989 0.8174 0.8110 1.5983 0.8127 0.8248 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24 25 26 25 27 28 29 28 30 28 35 30 37 31 32 31 33 31 43 34 35 34 36 37 38 37 39 40 41 40 43 40 44 -0.020573872 -1144.217191730282 -0.15470 0.00889 -0.14582 0.47882 -0.30749 0.17133 2.48722 0.27208 2.75931 2.76846 7.03687 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:-.1665,.1852,1.652;-3.0102,1.6644,-1.5101;-.5342,4.4041,-.6275;1.7041,1.9999,-1.2465;1.912,1.5564,-.4055;3.0548,.1231,-2.8707;2.3583,-.384,-3.2997;.9199,2.5581,-1.0663;2.5788,.8498,-2.4322;-2.5006,2.0355,-2.2559;-1.9058,2.6773,-1.8283;-.59,3.4478,-.7187;-.9893,3.1153,.1269;1.3473,-3.047,-.2254;.5504,-2.4795,-.3821;1.1879,-3.8767,-.6858;-3.7651,1.0816,.0471;-3.6318,.1171,.2158;-4.7013,1.2493,.193;2.4576,.4968,1.052;3.1466,.8852,1.6006;2.8933,-.2182,.5182;-1.7356,2.4016,1.454;-2.521,2.0023,1.0331;-1.1437,1.6355,1.6099;3.5139,-1.3572,-.5444;2.7962,-2.0198,-.5233;3.3937,-.8831,-1.3923;-.7281,-1.3968,-.4721;-.5035,-.7871,.2716;-.6605,-.834,-1.2849;1.7333,-2.9121,2.4834;2.252,-2.1013,2.5145;1.5767,-3.0521,1.5251;-3.2723,-1.5271,.4758;-2.3823,-1.5609,.058;-3.0862,-1.5878,1.4193;-.4584,.2409,-2.5689;-1.2278,.8529,-2.5062;.2801,.7541,-2.2095;-.6278,-1.8697,3.3397;-.4817,-1.5933,4.2507;.806,.2777,1.567;.2059,-2.3252,3.0779;-.3332,-.4972,2.3435; 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 1453.2788587766 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 3.095e-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:-.1665,.1852,1.652;-3.0102,1.6644,-1.5101;-.5342,4.4041,-.6275;1.7041,1.9999,-1.2465;1.912,1.5564,-.4055;3.0548,.1231,-2.8707;2.3583,-.384,-3.2997;.9199,2.5581,-1.0663;2.5788,.8498,-2.4322;-2.5006,2.0355,-2.2559;-1.9058,2.6773,-1.8283;-.59,3.4478,-.7187;-.9893,3.1153,.1269;1.3473,-3.047,-.2254;.5504,-2.4795,-.3821;1.1879,-3.8767,-.6858;-3.7651,1.0816,.0471;-3.6318,.1171,.2158;-4.7013,1.2493,.193;2.4576,.4968,1.052;3.1466,.8852,1.6006;2.8933,-.2182,.5182;-1.7356,2.4016,1.454;-2.521,2.0023,1.0331;-1.1437,1.6355,1.6099;3.5139,-1.3572,-.5444;2.7962,-2.0198,-.5233;3.3937,-.8831,-1.3923;-.7281,-1.3968,-.4721;-.5035,-.7871,.2716;-.6605,-.834,-1.2849;1.7333,-2.9121,2.4834;2.252,-2.1013,2.5145;1.5767,-3.0521,1.5251;-3.2723,-1.5271,.4758;-2.3823,-1.5609,.058;-3.0862,-1.5878,1.4193;-.4584,.2409,-2.5689;-1.2278,.8529,-2.5062;.2801,.7541,-2.2095;-.6278,-1.8697,3.3397;-.4817,-1.5933,4.2507;.806,.2777,1.567;.2059,-2.3252,3.0779;-.3332,-.4972,2.3435; 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 3226 GEPOL Volume 1722.1637 GEPOL Surface-area 1337.0178 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34009336 1453.27885878 -2597.61895213 -4475.56427842 1877.94532628 -0.10401389 -2281.42775321 1137.08765985 2.00637808 74.999976132101 74.999976132101 149.999952264201 -75.163645143824 -6.712805782435 -81.876450926259 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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24 25 26 25 27 28 29 28 30 28 35 30 37 31 32 31 33 31 43 34 35 34 36 37 38 37 39 40 41 40 43 40 44 -0.020585763 -1144.217226676400 -0.15631 0.00101 -0.15530 0.49424 -0.31158 0.18267 2.47149 0.27372 2.74521 2.75566 7.00433 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:-.1694,.1805,1.6559;-3.0081,1.6662,-1.5246;-.5323,4.3985,-.6239;1.711,2.0038,-1.2412;1.9236,1.5638,-.3994;3.0498,.1278,-2.8653;2.3508,-.3764,-3.2937;.9229,2.5569,-1.0627;2.5774,.8552,-2.4233;-2.4957,2.0394,-2.2674;-1.9008,2.6784,-1.8357;-.5899,3.4426,-.7187;-.991,3.108,.1255;1.3418,-3.0486,-.2272;.5446,-2.4808,-.3821;1.1812,-3.8783,-.6873;-3.764,1.0831,.0347;-3.6324,.1194,.2094;-4.6985,1.255,.187;2.4523,.4995,1.0504;3.1408,.8864,1.6008;2.8881,-.2168,.5178;-1.741,2.3949,1.4494;-2.5247,1.9962,1.0241;-1.1501,1.6289,1.6092;3.5074,-1.3573,-.5428;2.7901,-2.0204,-.5235;3.388,-.8822,-1.3903;-.7315,-1.3973,-.4706;-.5073,-.7887,.2745;-.6633,-.8338,-1.2827;1.7414,-2.9126,2.4778;2.2592,-2.1011,2.5057;1.5789,-3.0529,1.5205;-3.2729,-1.5215,.4852;-2.3846,-1.5605,.0642;-3.0834,-1.5724,1.4287;-.4588,.2385,-2.5683;-1.2269,.8527,-2.51;.2801,.7506,-2.2091;-.615,-1.8745,3.3469;-.4656,-1.595,4.2565;.8023,.2772,1.5675;.2194,-2.3276,3.0827;-.332,-.5025,2.3481; 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 1453.6271724154 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 3.091e-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 0.015 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:-.1694,.1805,1.6559;-3.0081,1.6662,-1.5246;-.5323,4.3985,-.6239;1.711,2.0038,-1.2412;1.9236,1.5638,-.3994;3.0498,.1278,-2.8653;2.3508,-.3764,-3.2937;.9229,2.5569,-1.0627;2.5774,.8552,-2.4233;-2.4957,2.0394,-2.2674;-1.9008,2.6784,-1.8357;-.5899,3.4426,-.7187;-.991,3.108,.1255;1.3418,-3.0486,-.2272;.5446,-2.4808,-.3821;1.1812,-3.8783,-.6873;-3.764,1.0831,.0347;-3.6324,.1194,.2094;-4.6985,1.255,.187;2.4523,.4995,1.0504;3.1408,.8864,1.6008;2.8881,-.2168,.5178;-1.741,2.3949,1.4494;-2.5247,1.9962,1.0241;-1.1501,1.6289,1.6092;3.5074,-1.3573,-.5428;2.7901,-2.0204,-.5235;3.388,-.8822,-1.3903;-.7315,-1.3973,-.4706;-.5073,-.7887,.2745;-.6633,-.8338,-1.2827;1.7414,-2.9126,2.4778;2.2592,-2.1011,2.5057;1.5789,-3.0529,1.5205;-3.2729,-1.5215,.4852;-2.3846,-1.5605,.0642;-3.0834,-1.5724,1.4287;-.4588,.2385,-2.5683;-1.2269,.8527,-2.51;.2801,.7506,-2.2091;-.615,-1.8745,3.3469;-.4656,-1.595,4.2565;.8023,.2772,1.5675;.2194,-2.3276,3.0827;-.332,-.5025,2.3481; 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 3228 GEPOL Volume 1721.7324 GEPOL Surface-area 1336.2174 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1144.34023328 1453.62717242 -2597.96740569 -4476.24657821 1878.27917251 -0.10406901 -2281.42471488 1137.08448160 2.00638101 74.999985522952 74.999985522952 149.999971045904 -75.163552366078 -6.713014382403 -81.876566748481 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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48.8193 48.8887 48.9151 48.9315 49.0188 49.0587 49.0764 49.1370 49.1848 49.2891 49.3436 49.3891 49.5226 49.6836 50.3245 50.7792 50.9270 51.2390 51.6379 51.8870 52.3562 53.0245 53.1902 53.4904 53.6157 53.7401 53.9844 54.3124 54.5902 54.7836 55.0794 55.3394 55.5802 55.9720 56.9888 67.6667 67.7519 68.0074 68.3016 69.1799 69.2786 69.3759 69.6893 69.8595 70.0259 70.8008 70.9044 71.1942 72.1400 73.0231 73.4544 74.0011 74.2219 74.6625 74.8333 74.9326 75.0062 75.0976 75.3279 75.4565 75.5536 75.8249 75.9106 76.2217 76.7551 687.4157 688.0160 689.2218 689.8274 691.8468 692.6257 692.8559 694.5331 694.9815 695.1580 695.5234 696.2815 696.4058 697.0029 697.7511 -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 -0.936853 0.454173 0.466761 -0.948638 0.451517 -0.905220 0.460248 0.461869 0.466292 -0.940027 0.449469 -0.902792 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1.6493 0.8103 0.8117 1.6322 0.7840 0.8077 1.6376 0.8075 0.7787 1.6099 0.8250 0.8243 1.6337 0.7729 0.7979 0.8138 0.8119 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.1361 0.1668 0.6555 0.6383 0.6919 0.1243 0.7651 0.6935 0.6692 0.1049 0.1201 0.7709 0.6912 0.1442 0.1378 0.7008 0.1665 0.1175 0.6196 0.1851 0.6230 0.7608 0.1273 0.1386 0.1676 0.6316 0.7641 0.1253 0.1725 0.7625 0.6143 0.1349 0.1878 0.6909 0.6756 0.6837 0.6803 0.6359 0.6321 0.1491 0.1783 0.7708 0.6690 0.1577 0.6591 0.7723 0.6592 0.7222 0.7738 0.6549 0.1690 0 24 0 29 0 42 0 44 1 9 1 16 2 11 3 4 3 7 3 8 4 19 5 6 5 8 5 27 7 11 9 10 9 38 10 11 11 12 12 22 13 14 13 15 13 26 13 33 14 28 16 17 16 18 16 23 17 34 19 20 19 21 19 42 21 25 22 23 22 24 25 26 25 27 28 29 28 30 28 35 30 37 31 32 31 33 31 43 34 35 34 36 37 38 37 39 40 41 40 43 40 44 -0.020597484 -1144.217249134793 -0.15361 -0.00583 -0.15945 0.50568 -0.31328 0.19239 2.47735 0.27507 2.75242 2.76374 7.02488 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:-.169,.1783,1.6582;-3.0072,1.6684,-1.5297;-.5329,4.3952,-.6244;1.7171,2.009,-1.238;1.9273,1.5657,-.3968;3.0476,.1312,-2.8624;2.3495,-.3731,-3.2919;.927,2.559,-1.0605;2.5743,.8584,-2.4209;-2.4939,2.0405,-2.2722;-1.8985,2.6788,-1.8401;-.5901,3.4394,-.7196;-.9917,3.1047,.1243;1.3386,-3.0494,-.2276;.5416,-2.4815,-.3824;1.1776,-3.8789,-.6879;-3.7652,1.085,.0296;-3.6349,.1211,.2045;-4.6991,1.2583,.182;2.4513,.5005,1.0515;3.1394,.8851,1.6031;2.8863,-.2154,.5179;-1.7429,2.3921,1.4465;-2.5266,1.993,1.0218;-1.1521,1.6264,1.6074;3.504,-1.3569,-.5421;2.787,-2.0203,-.5226;3.3839,-.8816,-1.3894;-.7342,-1.3974,-.4694;-.5093,-.7894,.2757;-.6652,-.8342,-1.2816;1.7456,-2.9132,2.4749;2.2637,-2.102,2.502;1.5825,-3.0535,1.518;-3.2744,-1.5193,.4881;-2.386,-1.5589,.0683;-3.0852,-1.5681,1.4312;-.4596,.2365,-2.5682;-1.2269,.851,-2.51;.2799,.7486,-2.2102;-.6074,-1.8753,3.3506;-.4577,-1.596,4.2592;.8024,.2745,1.5683;.2262,-2.3294,3.0868;-.3307,-.5047,2.3504; 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 1453.6287320853 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 3.089e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.031 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:-.169,.1783,1.6582;-3.0072,1.6684,-1.5297;-.5329,4.3952,-.6244;1.7171,2.009,-1.238;1.9273,1.5657,-.3968;3.0476,.1312,-2.8624;2.3495,-.3731,-3.2919;.927,2.559,-1.0605;2.5743,.8584,-2.4209;-2.4939,2.0405,-2.2722;-1.8985,2.6788,-1.8401;-.5901,3.4394,-.7196;-.9917,3.1047,.1243;1.3386,-3.0494,-.2276;.5416,-2.4815,-.3824;1.1776,-3.8789,-.6879;-3.7652,1.085,.0296;-3.6349,.1211,.2045;-4.6991,1.2583,.182;2.4513,.5005,1.0515;3.1394,.8851,1.6031;2.8863,-.2154,.5179;-1.7429,2.3921,1.4465;-2.5266,1.993,1.0218;-1.1521,1.6264,1.6074;3.504,-1.3569,-.5421;2.787,-2.0203,-.5226;3.3839,-.8816,-1.3894;-.7342,-1.3974,-.4694;-.5093,-.7894,.2757;-.6652,-.8342,-1.2816;1.7456,-2.9132,2.4749;2.2637,-2.102,2.502;1.5825,-3.0535,1.518;-3.2744,-1.5193,.4881;-2.386,-1.5589,.0683;-3.0852,-1.5681,1.4312;-.4596,.2365,-2.5682;-1.2269,.851,-2.51;.2799,.7486,-2.2102;-.6074,-1.8753,3.3506;-.4577,-1.596,4.2592;.8024,.2745,1.5683;.2262,-2.3294,3.0868;-.3307,-.5047,2.3504; 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 3226 GEPOL Volume 1721.4795 GEPOL Surface-area 1335.9089 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34021817 1453.62873209 -2597.96895025 -4476.24186870 1878.27291845 -0.10411625 -2281.43771994 1137.09750178 2.00636948 74.999992530688 74.999992530688 149.999985061376 -75.165122812990 -6.713144036364 -81.878266849354 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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48.8173 48.8880 48.9128 48.9301 49.0166 49.0591 49.0715 49.1346 49.1832 49.2860 49.3451 49.3847 49.5204 49.6847 50.3224 50.7748 50.9232 51.2394 51.6383 51.8671 52.3705 53.0251 53.1891 53.4943 53.6210 53.7421 53.9953 54.3154 54.5867 54.7795 55.0799 55.3443 55.5792 55.9676 56.9741 67.6818 67.7810 68.0138 68.3035 69.1835 69.2898 69.4005 69.7008 69.8627 70.0338 70.8063 70.9137 71.2074 72.1595 73.0336 73.4577 74.0121 74.2265 74.6845 74.8433 74.9534 75.0137 75.1238 75.3464 75.4463 75.5563 75.8480 75.9121 76.2248 76.7671 687.4191 688.0220 689.2238 689.8330 691.8567 692.6120 692.8712 694.5394 694.9853 695.1641 695.5211 696.2820 696.4118 697.0126 697.7489 -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 -0.937141 0.454153 0.466695 -0.948976 0.451552 -0.905501 0.460180 0.461741 0.466322 -0.939997 0.449542 -0.902835 0.467129 -0.901149 0.477339 0.470939 -0.899292 0.468368 0.467861 -0.902397 0.469583 0.470791 -0.949850 0.453118 0.460266 -0.946852 0.457787 0.449717 -0.944416 0.462789 0.466555 -0.912254 0.453700 0.465040 -0.911124 0.465735 0.456847 -0.931448 0.453428 0.440235 -0.913262 0.460152 0.472766 0.460991 0.465169 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 8.9371 0.5458 0.5333 8.9490 0.5484 8.9055 0.5398 0.5383 0.5337 8.9400 0.5505 8.9028 0.5329 8.9011 0.5227 0.5291 8.8993 0.5316 0.5321 8.9024 0.5304 0.5292 8.9499 0.5469 0.5397 8.9469 0.5422 0.5503 8.9444 0.5372 0.5334 8.9123 0.5463 0.5350 8.9111 0.5343 0.5432 8.9314 0.5466 0.5598 8.9133 0.5398 0.5272 0.5390 0.5348 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 -0.9371 0.4542 0.4667 -0.9490 0.4516 -0.9055 0.4602 0.4617 0.4663 -0.9400 0.4495 -0.9028 0.4671 -0.9011 0.4773 0.4709 -0.8993 0.4684 0.4679 -0.9024 0.4696 0.4708 -0.9499 0.4531 0.4603 -0.9469 0.4578 0.4497 -0.9444 0.4628 0.4666 -0.9123 0.4537 0.4650 -0.9111 0.4657 0.4568 -0.9314 0.4534 0.4402 -0.9133 0.4602 0.4728 0.4610 0.4652 1.6555 0.8169 0.7671 1.6000 0.8173 1.6385 0.7750 0.8133 0.8015 1.6038 0.8190 1.6807 0.8091 1.6897 0.7955 0.7638 1.6840 0.8072 0.7657 1.6819 0.7646 0.8059 1.5980 0.8174 0.8113 1.5983 0.8127 0.8249 1.6492 0.8103 0.8116 1.6320 0.7840 0.8077 1.6375 0.8075 0.7786 1.6104 0.8250 0.8241 1.6337 0.7729 0.7979 0.8137 0.8118 1.6555 0.8169 0.7671 1.6000 0.8173 1.6385 0.7750 0.8133 0.8015 1.6038 0.8190 1.6807 0.8091 1.6897 0.7955 0.7638 1.6840 0.8072 0.7657 1.6819 0.7646 0.8059 1.5980 0.8174 0.8113 1.5983 0.8127 0.8249 1.6492 0.8103 0.8116 1.6320 0.7840 0.8077 1.6375 0.8075 0.7786 1.6104 0.8250 0.8241 1.6337 0.7729 0.7979 0.8137 0.8118 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.1360 0.1668 0.6554 0.6382 0.6922 0.1241 0.7652 0.6932 0.6695 0.1057 0.1205 0.7709 0.6905 0.1444 0.1377 0.7006 0.1666 0.1177 0.6195 0.1852 0.6230 0.7608 0.1272 0.1387 0.1676 0.6318 0.7641 0.1257 0.1723 0.7625 0.6141 0.1351 0.1879 0.6905 0.6758 0.6838 0.6801 0.6358 0.6322 0.1491 0.1781 0.7708 0.6689 0.1576 0.6591 0.7724 0.6591 0.7233 0.7737 0.6550 0.1691 0 24 0 29 0 42 0 44 1 9 1 16 2 11 3 4 3 7 3 8 4 19 5 6 5 8 5 27 7 11 9 10 9 38 10 11 11 12 12 22 13 14 13 15 13 26 13 33 14 28 16 17 16 18 16 23 17 34 19 20 19 21 19 42 21 25 22 23 22 24 25 26 25 27 28 29 28 30 28 35 30 37 31 32 31 33 31 43 34 35 34 36 37 38 37 39 40 41 40 43 40 44 -0.020596481 -1144.217268018017 -0.15831 -0.01033 -0.16863 0.49873 -0.31427 0.18446 2.47474 0.27468 2.74942 2.76076 7.01729 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:-.169,.1783,1.6582;-3.0072,1.6684,-1.5297;-.5329,4.3952,-.6244;1.7171,2.009,-1.238;1.9273,1.5657,-.3968;3.0476,.1312,-2.8624;2.3495,-.3731,-3.2919;.927,2.559,-1.0605;2.5743,.8584,-2.4209;-2.4939,2.0405,-2.2722;-1.8985,2.6788,-1.8401;-.5901,3.4394,-.7196;-.9917,3.1047,.1243;1.3386,-3.0494,-.2276;.5416,-2.4815,-.3824;1.1776,-3.8789,-.6879;-3.7652,1.085,.0296;-3.6349,.1211,.2045;-4.6991,1.2583,.182;2.4513,.5005,1.0515;3.1394,.8851,1.6031;2.8863,-.2154,.5179;-1.7429,2.3921,1.4465;-2.5266,1.993,1.0218;-1.1521,1.6264,1.6074;3.504,-1.3569,-.5421;2.787,-2.0203,-.5226;3.3839,-.8816,-1.3894;-.7342,-1.3974,-.4694;-.5093,-.7894,.2757;-.6652,-.8342,-1.2816;1.7456,-2.9132,2.4749;2.2637,-2.102,2.502;1.5825,-3.0535,1.518;-3.2744,-1.5193,.4881;-2.386,-1.5589,.0683;-3.0852,-1.5681,1.4312;-.4596,.2365,-2.5682;-1.2269,.851,-2.51;.2799,.7486,-2.2102;-.6074,-1.8753,3.3506;-.4577,-1.596,4.2592;.8024,.2745,1.5683;.2262,-2.3294,3.0868;-.3307,-.5047,2.3504; 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 1453.6287320853 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 3.089e-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:-.169,.1783,1.6582;-3.0072,1.6684,-1.5297;-.5329,4.3952,-.6244;1.7171,2.009,-1.238;1.9273,1.5657,-.3968;3.0476,.1312,-2.8624;2.3495,-.3731,-3.2919;.927,2.559,-1.0605;2.5743,.8584,-2.4209;-2.4939,2.0405,-2.2722;-1.8985,2.6788,-1.8401;-.5901,3.4394,-.7196;-.9917,3.1047,.1243;1.3386,-3.0494,-.2276;.5416,-2.4815,-.3824;1.1776,-3.8789,-.6879;-3.7652,1.085,.0296;-3.6349,.1211,.2045;-4.6991,1.2583,.182;2.4513,.5005,1.0515;3.1394,.8851,1.6031;2.8863,-.2154,.5179;-1.7429,2.3921,1.4465;-2.5266,1.993,1.0218;-1.1521,1.6264,1.6074;3.504,-1.3569,-.5421;2.787,-2.0203,-.5226;3.3839,-.8816,-1.3894;-.7342,-1.3974,-.4694;-.5093,-.7894,.2757;-.6652,-.8342,-1.2816;1.7456,-2.9132,2.4749;2.2637,-2.102,2.502;1.5825,-3.0535,1.518;-3.2744,-1.5193,.4881;-2.386,-1.5589,.0683;-3.0852,-1.5681,1.4312;-.4596,.2365,-2.5682;-1.2269,.851,-2.51;.2799,.7486,-2.2102;-.6074,-1.8753,3.3506;-.4577,-1.596,4.2592;.8024,.2745,1.5683;.2262,-2.3294,3.0868;-.3307,-.5047,2.3504; 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 3226 GEPOL Volume 1721.4795 GEPOL Surface-area 1335.9089 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34018573 1453.62873209 -2597.96891781 -4476.24017699 1878.27125918 -0.10411620 -2281.43555319 1137.09536746 2.00637134 74.999992531592 74.999992531592 149.999985063184 -75.165063183694 -6.713142177773 -81.878205361467 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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