Orca 5.0.3 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.5722,-2.1228,-.4307;.7283,-1.8195,-1.3522;-.3695,-1.934,-.2667;-1.1683,-1.692,3.0754;1.3642,-.9784,.5038;.7576,-.1816,-2.7371;-1.6461,1.3014,-.2302;-.9635,1.3726,-.9224;.4168,1.4262,-2.1347;1.1399,1.7051,-1.5199;-1.1586,1.3805,.6171;.3617,2.115,-2.8082;1.7945,-.2628,1.0407;2.4918,-.6889,1.5484;-1.8919,-1.1031,2.843;-2.0433,-1.2725,1.8903;.909,-1.1236,-2.9687;.0849,-1.4067,-3.3753;2.2613,2.0374,-.2969;2.1987,1.1846,.1919;1.7661,2.6534,.2561;-2.0665,-1.3365,.1124;-1.975,-.3751,-.1005;-2.8618,-1.6374,-.3442;-.3391,1.1629,2.2321;.4512,.7131,1.8862;-.9103,.4301,2.5298; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 606.2976160793 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 3.223e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.018 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" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.5722,-2.1228,-.4307;.7283,-1.8195,-1.3522;-.3695,-1.934,-.2667;-1.1683,-1.692,3.0754;1.3642,-.9784,.5038;.7576,-.1816,-2.7371;-1.6461,1.3014,-.2302;-.9635,1.3726,-.9224;.4168,1.4262,-2.1347;1.1399,1.7051,-1.5199;-1.1586,1.3805,.6171;.3617,2.115,-2.8082;1.7945,-.2628,1.0407;2.4918,-.6889,1.5484;-1.8919,-1.1031,2.843;-2.0433,-1.2725,1.8903;.909,-1.1236,-2.9687;.0849,-1.4067,-3.3753;2.2613,2.0374,-.2969;2.1987,1.1846,.1919;1.7661,2.6534,.2561;-2.0665,-1.3365,.1124;-1.975,-.3751,-.1005;-2.8618,-1.6374,-.3442;-.3391,1.1629,2.2321;.4512,.7131,1.8862;-.9103,.4301,2.5298; 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 1960 GEPOL Volume 1046.6966 GEPOL Surface-area 834.4631 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59241256 606.29761608 -1292.89002864 -2154.55977528 861.66974663 -0.07518909 -1368.86675382 682.27434126 2.00632894 44.999974489790 44.999974489790 89.999948979580 -45.100577280003 -4.023125500157 -49.123702780161 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3721 -530.3295 -530.2751 -530.1657 -530.0414 -530.0149 -529.8008 -529.7963 -529.7434 -30.5832 -30.3838 -30.2705 -30.1046 -29.9494 -29.8579 -29.6862 -29.4730 -29.3871 -16.2474 -16.1973 -16.0642 -15.9149 -15.8633 -15.7730 -15.7146 -15.6213 -15.5614 -13.2794 -13.0631 -13.0225 -12.4085 -12.3617 -12.1379 -11.8392 -11.7594 -11.3708 -10.2383 -10.1608 -10.1372 -10.0332 -9.9021 -9.9010 -9.8462 -9.8097 -9.6723 2.7387 3.9635 4.2224 4.7475 5.0756 5.3400 6.0968 6.6619 7.2659 7.8990 8.2870 8.5398 9.1896 9.3149 9.4368 9.5720 9.9531 10.0164 22.0759 22.8431 23.0980 23.3515 23.5316 23.5856 23.7982 23.9202 24.7958 25.0480 25.1557 25.7548 25.9993 26.2965 26.5447 26.7876 27.1336 27.4623 27.6970 27.7934 28.1422 28.7692 28.9711 29.3034 30.1612 30.5689 30.8238 31.2557 31.3723 31.5564 31.8899 32.5198 32.6160 33.0565 33.2160 33.5020 33.8765 34.0919 34.2197 35.6798 36.3562 36.5147 39.4066 39.6332 40.2596 46.6672 47.5209 47.8089 48.1108 48.2189 48.2904 48.3716 48.3929 48.4447 48.5150 48.5797 48.6005 48.6477 48.7163 48.7657 48.7987 48.8740 48.9175 49.0840 49.1090 49.2544 49.3339 49.5020 49.5425 50.2435 50.3941 51.2236 52.8684 53.0572 53.2279 53.4575 53.7045 54.4150 54.9868 55.6434 56.2512 67.9559 68.1597 68.5615 69.2527 69.5183 69.7065 69.9531 71.0152 71.0756 73.7829 73.8773 74.4969 74.7448 74.7720 75.0321 75.2615 75.5969 76.3865 687.8174 688.7717 689.0524 693.4222 693.9960 694.9491 695.4498 696.4082 696.5612 -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 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.948354 0.451486 0.452889 0.456045 0.470026 0.463474 -0.946830 0.452638 -0.896643 0.471857 0.445254 0.470434 -0.904681 0.469020 -0.913428 0.458800 -0.913921 0.457642 -0.911035 0.469544 0.460236 -0.898480 0.466625 0.470130 -0.945206 0.449549 0.442930 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9484 0.5485 0.5471 0.5440 0.5300 0.5365 8.9468 0.5474 8.8966 0.5281 0.5547 0.5296 8.9047 0.5310 8.9134 0.5412 8.9139 0.5424 8.9110 0.5305 0.5398 8.8985 0.5334 0.5299 8.9452 0.5505 0.5571 8.0000 1.0000 1.0000 1.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9484 0.4515 0.4529 0.4560 0.4700 0.4635 -0.9468 0.4526 -0.8966 0.4719 0.4453 0.4704 -0.9047 0.4690 -0.9134 0.4588 -0.9139 0.4576 -0.9110 0.4695 0.4602 -0.8985 0.4666 0.4701 -0.9452 0.4495 0.4429 1.5958 0.8244 0.8174 0.7765 0.8078 0.8090 1.5926 0.8194 1.6942 0.8018 0.8292 0.7636 1.6788 0.7648 1.6231 0.8133 1.6281 0.7748 1.6398 0.8023 0.7731 1.6873 0.8086 0.7645 1.5893 0.8200 0.8310 1.5958 0.8244 0.8174 0.7765 0.8078 0.8090 1.5926 0.8194 1.6942 0.8018 0.8292 0.7636 1.6788 0.7648 1.6231 0.8133 1.6281 0.7748 1.6398 0.8023 0.7731 1.6873 0.8086 0.7645 1.5893 0.8200 0.8310 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6692 0.6924 0.1867 0.1558 0.1233 0.7774 0.6179 0.1402 0.6674 0.6908 0.6781 0.1776 0.1276 0.6241 0.7618 0.1750 0.1518 0.7627 0.1421 0.1148 0.6762 0.1409 0.1362 0.7757 0.6596 0.7720 0.6268 0.7621 0.7003 0.6912 0 1 0 2 0 4 1 16 2 21 3 14 4 12 5 8 5 16 6 7 6 10 6 22 7 8 8 9 8 11 9 18 10 24 12 13 12 19 12 25 14 15 14 26 15 21 16 17 18 19 18 20 21 22 21 23 24 25 24 26 -0.010558307 -686.523468004596 -0.10525 0.15746 0.05221 -0.32454 0.00014 -0.32440 -1.04989 -0.27168 -1.32157 1.36180 3.46142 Orca 5.0.3 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.5738,-2.1202,-.4294;.7291,-1.8143,-1.3492;-.3692,-1.9333,-.2683;-1.1741,-1.696,3.0771;1.3658,-.9762,.4992;.7514,-.1842,-2.7356;-1.6522,1.2986,-.2348;-.9608,1.3755,-.9185;.4125,1.424,-2.1342;1.1351,1.6998,-1.5164;-1.1753,1.3733,.6182;.3598,2.1144,-2.8034;1.7928,-.2629,1.0426;2.4879,-.6903,1.5522;-1.8921,-1.1002,2.8426;-2.0422,-1.2683,1.8898;.909,-1.1243,-2.9682;.0895,-1.408,-3.385;2.2648,2.0346,-.3016;2.1931,1.1864,.1916;1.7853,2.6619,.2504;-2.0607,-1.3345,.1088;-1.9763,-.3701,-.0963;-2.8522,-1.6371,-.3482;-.3389,1.1619,2.2222;.4547,.704,1.893;-.9062,.4332,2.5411; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 606.5764852728 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 3.207e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.021 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" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.5738,-2.1202,-.4294;.7291,-1.8143,-1.3492;-.3692,-1.9333,-.2683;-1.1741,-1.696,3.0771;1.3658,-.9762,.4992;.7514,-.1842,-2.7356;-1.6522,1.2986,-.2348;-.9608,1.3755,-.9185;.4125,1.424,-2.1342;1.1351,1.6998,-1.5164;-1.1753,1.3733,.6182;.3598,2.1144,-2.8034;1.7928,-.2629,1.0426;2.4879,-.6903,1.5522;-1.8921,-1.1002,2.8426;-2.0422,-1.2683,1.8898;.909,-1.1243,-2.9682;.0895,-1.408,-3.385;2.2648,2.0346,-.3016;2.1931,1.1864,.1916;1.7853,2.6619,.2504;-2.0607,-1.3345,.1088;-1.9763,-.3701,-.0963;-2.8522,-1.6371,-.3482;-.3389,1.1619,2.2222;.4547,.704,1.893;-.9062,.4332,2.5411; 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 1956 GEPOL Volume 1046.0114 GEPOL Surface-area 833.7327 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59255730 606.57648527 -1293.16904258 -2155.14647692 861.97743434 -0.07469107 -1368.87518375 682.28262645 2.00631693 44.999968007471 44.999968007471 89.999936014942 -45.102042502218 -4.023422858476 -49.125465360693 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3625 -530.3069 -530.2711 -530.1553 -530.0406 -530.0169 -529.8004 -529.7966 -529.7461 -30.5888 -30.3872 -30.2722 -30.1081 -29.9482 -29.8608 -29.6878 -29.4742 -29.3818 -16.2617 -16.2084 -16.0666 -15.9238 -15.8616 -15.7665 -15.7164 -15.6168 -15.5394 -13.2742 -13.0698 -13.0289 -12.4133 -12.3606 -12.1352 -11.8454 -11.7630 -11.3688 -10.2390 -10.1567 -10.1322 -10.0359 -9.9031 -9.9006 -9.8446 -9.8107 -9.6641 2.7517 3.9725 4.2339 4.7547 5.0802 5.3498 6.0996 6.6700 7.2679 7.9115 8.2964 8.5516 9.2064 9.3207 9.4463 9.5930 9.9748 10.0300 22.0843 22.8358 23.1054 23.3410 23.5266 23.6171 23.7852 23.9132 24.7896 25.0456 25.1509 25.7590 25.9919 26.3080 26.5523 26.7890 27.1411 27.4536 27.7127 27.7890 28.1464 28.8056 28.9824 29.3330 30.1718 30.5879 30.8338 31.2624 31.3939 31.5738 31.9119 32.5319 32.6273 33.0809 33.2245 33.5127 33.8711 34.0886 34.2224 35.6994 36.3484 36.4876 39.3762 39.6039 40.2707 46.6839 47.5201 47.8150 48.1075 48.2211 48.2903 48.3718 48.3886 48.4479 48.5135 48.5769 48.5909 48.6471 48.7065 48.7597 48.8005 48.8707 48.9117 49.0859 49.1225 49.2567 49.3285 49.4810 49.5145 50.2715 50.4105 51.2586 52.8351 53.0791 53.2340 53.4667 53.6978 54.3972 54.9676 55.6298 56.2552 67.9943 68.1841 68.5986 69.2666 69.6359 69.7641 69.9428 71.0708 71.1747 73.8174 73.9400 74.5398 74.7704 74.7965 74.9979 75.3050 75.6135 76.4378 687.8420 688.8064 689.0639 693.4350 694.0071 694.9806 695.4712 696.4445 696.6053 -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 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.948563 0.451557 0.453004 0.456099 0.470214 0.463584 -0.947169 0.452699 -0.896608 0.471923 0.445809 0.470464 -0.904809 0.468968 -0.913280 0.458537 -0.913967 0.457613 -0.910990 0.469588 0.460355 -0.898988 0.466708 0.469781 -0.945260 0.449580 0.443154 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9486 0.5484 0.5470 0.5439 0.5298 0.5364 8.9472 0.5473 8.8966 0.5281 0.5542 0.5295 8.9048 0.5310 8.9133 0.5415 8.9140 0.5424 8.9110 0.5304 0.5396 8.8990 0.5333 0.5302 8.9453 0.5504 0.5568 8.0000 1.0000 1.0000 1.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9486 0.4516 0.4530 0.4561 0.4702 0.4636 -0.9472 0.4527 -0.8966 0.4719 0.4458 0.4705 -0.9048 0.4690 -0.9133 0.4585 -0.9140 0.4576 -0.9110 0.4696 0.4604 -0.8990 0.4667 0.4698 -0.9453 0.4496 0.4432 1.5959 0.8243 0.8175 0.7765 0.8076 0.8088 1.5928 0.8194 1.6943 0.8018 0.8289 0.7635 1.6789 0.7648 1.6231 0.8136 1.6279 0.7749 1.6398 0.8023 0.7730 1.6867 0.8086 0.7648 1.5898 0.8200 0.8303 1.5959 0.8243 0.8175 0.7765 0.8076 0.8088 1.5928 0.8194 1.6943 0.8018 0.8289 0.7635 1.6789 0.7648 1.6231 0.8136 1.6279 0.7749 1.6398 0.8023 0.7730 1.6867 0.8086 0.7648 1.5898 0.8200 0.8303 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.6693 0.6916 0.1875 0.1557 0.1243 0.7774 0.6168 0.1400 0.6673 0.6902 0.6771 0.1794 0.1282 0.6238 0.7618 0.1752 0.1524 0.7627 0.1420 0.1159 0.6768 0.1401 0.1358 0.7758 0.6596 0.7721 0.6250 0.7623 0.6996 0.6915 0 1 0 2 0 4 1 16 2 21 3 14 4 12 5 8 5 16 6 7 6 10 6 22 7 8 8 9 8 11 9 18 10 24 12 13 12 19 12 25 14 15 14 26 15 21 16 17 18 19 18 20 21 22 21 23 24 25 24 26 -0.010560723 -686.523534135687 -0.10194 0.16055 0.05861 -0.31900 0.00512 -0.31388 -1.00248 -0.27156 -1.27404 1.31345 3.33852 Orca 5.0.3 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.5758,-2.1155,-.4282;.7286,-1.8112,-1.3484;-.3685,-1.9298,-.2689;-1.1804,-1.701,3.0802;1.3606,-.9751,.5028;.7456,-.1855,-2.7347;-1.6584,1.2962,-.2306;-.9691,1.3734,-.9172;.4043,1.4217,-2.129;1.1299,1.6945,-1.5128;-1.177,1.367,.6199;.3523,2.1131,-2.7958;1.79,-.2621,1.0456;2.4822,-.6906,1.5583;-1.8934,-1.099,2.8449;-2.0409,-1.2634,1.8914;.9098,-1.1238,-2.9686;.0956,-1.4087,-3.3957;2.2708,2.0298,-.31;2.1921,1.1872,.1903;1.8105,2.6712,.2417;-2.0538,-1.3313,.1063;-1.9688,-.3664,-.101;-2.8405,-1.6367,-.3543;-.3385,1.1612,2.2208;.4527,.6981,1.8907;-.9074,.4341,2.542; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 606.8431266743 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 3.191e-02 Time for diagonalization 0.009 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 0.023 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" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.5758,-2.1155,-.4282;.7286,-1.8112,-1.3484;-.3685,-1.9298,-.2689;-1.1804,-1.701,3.0802;1.3606,-.9751,.5028;.7456,-.1855,-2.7347;-1.6584,1.2962,-.2306;-.9691,1.3734,-.9172;.4043,1.4217,-2.129;1.1299,1.6945,-1.5128;-1.177,1.367,.6199;.3523,2.1131,-2.7958;1.79,-.2621,1.0456;2.4822,-.6906,1.5583;-1.8934,-1.099,2.8449;-2.0409,-1.2634,1.8914;.9098,-1.1238,-2.9686;.0956,-1.4087,-3.3957;2.2708,2.0298,-.31;2.1921,1.1872,.1903;1.8105,2.6712,.2417;-2.0538,-1.3313,.1063;-1.9688,-.3664,-.101;-2.8405,-1.6367,-.3543;-.3385,1.1612,2.2208;.4527,.6981,1.8907;-.9074,.4341,2.542; 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 1952 GEPOL Volume 1045.2841 GEPOL Surface-area 832.7790 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59272310 606.84312667 -1293.43584977 -2155.68907346 862.25322369 -0.07469492 -1368.88082350 682.28810040 2.00630910 44.999959287750 44.999959287750 89.999918575499 -45.102754139886 -4.023674905423 -49.126429045308 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3614 -530.2941 -530.2668 -530.1583 -530.0418 -530.0215 -529.8063 -529.7968 -529.7457 -30.5923 -30.3881 -30.2714 -30.1101 -29.9498 -29.8651 -29.6900 -29.4722 -29.3791 -16.2658 -16.2155 -16.0680 -15.9329 -15.8591 -15.7660 -15.7137 -15.6141 -15.5281 -13.2737 -13.0726 -13.0324 -12.4138 -12.3626 -12.1419 -11.8500 -11.7636 -11.3698 -10.2397 -10.1526 -10.1249 -10.0392 -9.9047 -9.9020 -9.8421 -9.8106 -9.6665 2.7596 3.9778 4.2405 4.7618 5.0831 5.3524 6.0968 6.6785 7.2765 7.9210 8.2995 8.5563 9.2215 9.3322 9.4567 9.6078 9.9928 10.0428 22.0764 22.8238 23.1219 23.3404 23.5175 23.6324 23.7757 23.9098 24.7812 25.0385 25.1536 25.7673 25.9968 26.3122 26.5360 26.7925 27.1415 27.4473 27.7241 27.7919 28.1348 28.8196 28.9953 29.3509 30.1832 30.5853 30.8624 31.2811 31.4097 31.5973 31.9243 32.5379 32.6491 33.0817 33.2160 33.5136 33.8622 34.0981 34.2432 35.6951 36.3848 36.4675 39.3771 39.6084 40.2881 46.6932 47.5262 47.8128 48.1059 48.2224 48.2889 48.3723 48.3827 48.4462 48.5148 48.5699 48.5842 48.6416 48.7062 48.7552 48.8014 48.8723 48.9168 49.0895 49.1217 49.2548 49.3268 49.4753 49.5258 50.2598 50.4132 51.2702 52.8346 53.0855 53.2231 53.4606 53.6891 54.3684 54.9859 55.6223 56.2636 68.0129 68.1958 68.6240 69.2936 69.7257 69.8003 69.9761 71.1101 71.2106 73.8346 73.9486 74.5220 74.7956 74.8820 75.0212 75.3098 75.6219 76.4860 687.8627 688.8233 689.0731 693.4369 694.0291 695.0124 695.4905 696.4877 696.6515 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.948806 0.451512 0.453255 0.456176 0.470437 0.463561 -0.947149 0.453101 -0.896624 0.471948 0.445938 0.470449 -0.905104 0.468911 -0.913015 0.458396 -0.913915 0.457609 -0.910960 0.469702 0.460646 -0.899665 0.466920 0.469503 -0.945549 0.449640 0.443085 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9488 0.5485 0.5467 0.5438 0.5296 0.5364 8.9471 0.5469 8.8966 0.5281 0.5541 0.5296 8.9051 0.5311 8.9130 0.5416 8.9139 0.5424 8.9110 0.5303 0.5394 8.8997 0.5331 0.5305 8.9455 0.5504 0.5569 8.0000 1.0000 1.0000 1.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9488 0.4515 0.4533 0.4562 0.4704 0.4636 -0.9471 0.4531 -0.8966 0.4719 0.4459 0.4704 -0.9051 0.4689 -0.9130 0.4584 -0.9139 0.4576 -0.9110 0.4697 0.4606 -0.8997 0.4669 0.4695 -0.9455 0.4496 0.4431 1.5960 0.8244 0.8174 0.7765 0.8073 0.8087 1.5934 0.8190 1.6944 0.8018 0.8289 0.7635 1.6786 0.7649 1.6234 0.8138 1.6279 0.7749 1.6398 0.8022 0.7727 1.6859 0.8084 0.7650 1.5898 0.8201 0.8302 1.5960 0.8244 0.8174 0.7765 0.8073 0.8087 1.5934 0.8190 1.6944 0.8018 0.8289 0.7635 1.6786 0.7649 1.6234 0.8138 1.6279 0.7749 1.6398 0.8022 0.7727 1.6859 0.8084 0.7650 1.5898 0.8201 0.8302 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.6695 0.6902 0.1885 0.1556 0.1257 0.7774 0.6156 0.1398 0.6674 0.6894 0.6763 0.1814 0.1286 0.6236 0.7618 0.1754 0.1533 0.7627 0.1415 0.1172 0.6773 0.1399 0.1353 0.7759 0.6598 0.7720 0.6228 0.7625 0.6984 0.6917 0 1 0 2 0 4 1 16 2 21 3 14 4 12 5 8 5 16 6 7 6 10 6 22 7 8 8 9 8 11 9 18 10 24 12 13 12 19 12 25 14 15 14 26 15 21 16 17 18 19 18 20 21 22 21 23 24 25 24 26 -0.010568705 -686.523604950265 -0.09658 0.16260 0.06602 -0.31972 0.01024 -0.30949 -1.01048 -0.27286 -1.28334 1.32178 3.35970 Orca 5.0.3 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.5784,-2.1072,-.4255;.7293,-1.8075,-1.3475;-.367,-1.92,-.2686;-1.193,-1.7068,3.0879;1.3567,-.9719,.5034;.739,-.1868,-2.7344;-1.6672,1.291,-.2236;-.9795,1.3714,-.9122;.3894,1.4173,-2.118;1.1202,1.6887,-1.5069;-1.1832,1.3647,.6256;.334,2.1103,-2.7825;1.7821,-.2596,1.0524;2.4684,-.689,1.5721;-1.8983,-1.0978,2.8468;-2.0389,-1.2613,1.8926;.9121,-1.1228,-2.9706;.1058,-1.4096,-3.4117;2.2849,2.0187,-.3276;2.1967,1.1861,.1868;1.8576,2.6841,.224;-2.0405,-1.3273,.1004;-1.9657,-.3584,-.1011;-2.8191,-1.6412,-.3677;-.3402,1.1585,2.2179;.4488,.6925,1.8838;-.9067,.4316,2.544; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 607.3355109726 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 3.167e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.018 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" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.5784,-2.1072,-.4255;.7293,-1.8075,-1.3475;-.367,-1.92,-.2686;-1.193,-1.7068,3.0879;1.3567,-.9719,.5034;.739,-.1868,-2.7344;-1.6672,1.291,-.2236;-.9795,1.3714,-.9122;.3894,1.4173,-2.118;1.1202,1.6887,-1.5069;-1.1832,1.3647,.6256;.334,2.1103,-2.7825;1.7821,-.2596,1.0524;2.4684,-.689,1.5721;-1.8983,-1.0978,2.8468;-2.0389,-1.2613,1.8926;.9121,-1.1228,-2.9706;.1058,-1.4096,-3.4117;2.2849,2.0187,-.3276;2.1967,1.1861,.1868;1.8576,2.6841,.224;-2.0405,-1.3273,.1004;-1.9657,-.3584,-.1011;-2.8191,-1.6412,-.3677;-.3402,1.1585,2.2179;.4488,.6925,1.8838;-.9067,.4316,2.544; 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 1957 GEPOL Volume 1044.2084 GEPOL Surface-area 831.1386 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59301068 607.33551097 -1293.92852165 -2156.72229279 862.79377113 -0.07457727 -1368.88120338 682.28819270 2.00630938 44.999945646967 44.999945646967 89.999891293934 -45.102795701922 -4.024082023178 -49.126877725101 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3663 -530.2816 -530.2619 -530.1705 -530.0426 -530.0281 -529.8093 -529.7938 -529.7365 -30.5932 -30.3825 -30.2679 -30.1081 -29.9510 -29.8669 -29.6887 -29.4619 -29.3701 -16.2646 -16.2188 -16.0663 -15.9357 -15.8582 -15.7613 -15.7105 -15.6099 -15.5188 -13.2712 -13.0757 -13.0393 -12.4138 -12.3621 -12.1479 -11.8555 -11.7629 -11.3660 -10.2384 -10.1440 -10.1124 -10.0445 -9.9084 -9.9021 -9.8395 -9.8069 -9.6596 2.7730 3.9802 4.2486 4.7709 5.0832 5.3464 6.0930 6.6945 7.2979 7.9283 8.3012 8.5514 9.2489 9.3558 9.4762 9.6375 10.0163 10.0668 22.0525 22.8097 23.1449 23.3381 23.4979 23.6542 23.7678 23.9036 24.7609 25.0165 25.1501 25.7713 25.9883 26.3127 26.5206 26.7864 27.1463 27.4310 27.7305 27.7910 28.1037 28.8470 29.0046 29.3681 30.2171 30.5808 30.9055 31.3013 31.4460 31.6622 31.9435 32.5357 32.6809 33.0628 33.1774 33.4953 33.8419 34.1243 34.2808 35.6922 36.4245 36.4617 39.3518 39.6064 40.3042 46.7154 47.5402 47.8118 48.1007 48.2279 48.2937 48.3766 48.3788 48.4516 48.5134 48.5661 48.5770 48.6326 48.7073 48.7513 48.8028 48.8741 48.9251 49.0947 49.1267 49.2518 49.3251 49.4685 49.5283 50.2582 50.4250 51.2831 52.8289 53.0855 53.2056 53.4521 53.6715 54.3226 54.9989 55.6149 56.2659 68.0225 68.1954 68.6362 69.3294 69.8281 69.8325 70.0140 71.1925 71.2906 73.8455 73.9219 74.5035 74.7855 74.9999 75.0929 75.3691 75.6328 76.5683 687.8928 688.8418 689.0915 693.4277 694.0445 695.0777 695.5198 696.5490 696.7347 -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 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.949509 0.451350 0.453776 0.456337 0.470809 0.463448 -0.947439 0.453820 -0.896581 0.472102 0.446278 0.470479 -0.905458 0.468789 -0.912529 0.458136 -0.913788 0.457609 -0.910831 0.469776 0.461087 -0.900839 0.467533 0.469099 -0.946241 0.449920 0.442865 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9495 0.5487 0.5462 0.5437 0.5292 0.5366 8.9474 0.5462 8.8966 0.5279 0.5537 0.5295 8.9055 0.5312 8.9125 0.5419 8.9138 0.5424 8.9108 0.5302 0.5389 8.9008 0.5325 0.5309 8.9462 0.5501 0.5571 8.0000 1.0000 1.0000 1.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9495 0.4513 0.4538 0.4563 0.4708 0.4634 -0.9474 0.4538 -0.8966 0.4721 0.4463 0.4705 -0.9055 0.4688 -0.9125 0.4581 -0.9138 0.4576 -0.9108 0.4698 0.4611 -0.9008 0.4675 0.4691 -0.9462 0.4499 0.4429 1.5957 0.8244 0.8173 0.7763 0.8068 0.8087 1.5941 0.8184 1.6948 0.8017 0.8287 0.7634 1.6786 0.7650 1.6238 0.8139 1.6278 0.7749 1.6399 0.8021 0.7722 1.6847 0.8076 0.7654 1.5894 0.8202 0.8302 1.5957 0.8244 0.8173 0.7763 0.8068 0.8087 1.5941 0.8184 1.6948 0.8017 0.8287 0.7634 1.6786 0.7650 1.6238 0.8139 1.6278 0.7749 1.6399 0.8021 0.7722 1.6847 0.8076 0.7654 1.5894 0.8202 0.8302 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.6700 0.6873 0.1902 0.1551 0.1285 0.7774 0.6133 0.1394 0.6678 0.6876 0.6749 0.1846 0.1298 0.6232 0.7618 0.1757 0.1546 0.7628 0.1409 0.1196 0.6783 0.1396 0.1344 0.7760 0.6601 0.7718 0.6188 0.7628 0.6962 0.6922 0 1 0 2 0 4 1 16 2 21 3 14 4 12 5 8 5 16 6 7 6 10 6 22 7 8 8 9 8 11 9 18 10 24 12 13 12 19 12 25 14 15 14 26 15 21 16 17 18 19 18 20 21 22 21 23 24 25 24 26 -0.010579433 -686.523679627818 -0.08172 0.16659 0.08486 -0.30332 0.01806 -0.28526 -1.01270 -0.27463 -1.28733 1.32128 3.35844 Orca 5.0.3 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.579,-2.1033,-.4254;.7318,-1.8049,-1.3477;-.3665,-1.9138,-.2689;-1.1973,-1.7067,3.091;1.353,-.9707,.5068;.7387,-.1859,-2.7353;-1.6708,1.2899,-.2196;-.9828,1.3714,-.908;.3831,1.4159,-2.1111;1.1196,1.6863,-1.5063;-1.187,1.3663,.6302;.3239,2.1092,-2.776;1.779,-.2562,1.0533;2.4612,-.6853,1.5788;-1.902,-1.0986,2.8476;-2.0408,-1.2639,1.8936;.9138,-1.1212,-2.9733;.1083,-1.4097,-3.4133;2.2943,2.0145,-.3359;2.2054,1.1824,.1789;1.8711,2.6805,.2156;-2.0359,-1.3272,.0995;-1.9615,-.3575,-.1017;-2.8111,-1.6434,-.3742;-.3413,1.1572,2.2179;.4472,.692,1.8811;-.9083,.4305,2.5422; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 607.4746859115 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 3.163e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.017 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" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.579,-2.1033,-.4254;.7318,-1.8049,-1.3477;-.3665,-1.9138,-.2689;-1.1973,-1.7067,3.091;1.353,-.9707,.5068;.7387,-.1859,-2.7353;-1.6708,1.2899,-.2196;-.9828,1.3714,-.908;.3831,1.4159,-2.1111;1.1196,1.6863,-1.5063;-1.187,1.3663,.6302;.3239,2.1092,-2.776;1.779,-.2562,1.0533;2.4612,-.6853,1.5788;-1.902,-1.0986,2.8476;-2.0408,-1.2639,1.8936;.9138,-1.1212,-2.9733;.1083,-1.4097,-3.4133;2.2943,2.0145,-.3359;2.2054,1.1824,.1789;1.8711,2.6805,.2156;-2.0359,-1.3272,.0995;-1.9615,-.3575,-.1017;-2.8111,-1.6434,-.3742;-.3413,1.1572,2.2179;.4472,.692,1.8811;-.9083,.4305,2.5422; 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 1958 GEPOL Volume 1043.9118 GEPOL Surface-area 830.7412 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59311544 607.47468591 -1294.06780135 -2156.99666621 862.92886486 -0.07466000 -1368.87912496 682.28600952 2.00631276 44.999942186984 44.999942186984 89.999884373968 -45.102707802374 -4.024208161837 -49.126915964211 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3708 -530.2733 -530.2580 -530.1661 -530.0413 -530.0285 -529.8057 -529.7907 -529.7301 -30.5939 -30.3780 -30.2657 -30.1102 -29.9510 -29.8697 -29.6890 -29.4552 -29.3651 -16.2585 -16.2163 -16.0622 -15.9417 -15.8608 -15.7623 -15.7095 -15.6089 -15.5225 -13.2723 -13.0706 -13.0393 -12.4140 -12.3648 -12.1472 -11.8564 -11.7611 -11.3650 -10.2367 -10.1406 -10.1060 -10.0461 -9.9088 -9.9026 -9.8371 -9.8039 -9.6558 2.7763 3.9804 4.2527 4.7757 5.0841 5.3519 6.0953 6.7001 7.3083 7.9326 8.2960 8.5470 9.2505 9.3618 9.4806 9.6485 10.0198 10.0735 22.0432 22.8123 23.1476 23.3434 23.4960 23.6562 23.7687 23.9013 24.7525 25.0153 25.1545 25.7687 25.9872 26.3121 26.5134 26.7801 27.1492 27.4270 27.7307 27.7966 28.0867 28.8542 28.9975 29.3637 30.2436 30.5702 30.9288 31.3032 31.4620 31.6868 31.9612 32.5350 32.6821 33.0505 33.1659 33.4892 33.8332 34.1414 34.2909 35.6881 36.4587 36.4852 39.3488 39.6282 40.3135 46.7279 47.5522 47.8115 48.0940 48.2287 48.2913 48.3744 48.3830 48.4546 48.5150 48.5707 48.5775 48.6295 48.7107 48.7476 48.8002 48.8710 48.9311 49.0939 49.1251 49.2541 49.3276 49.4728 49.5324 50.2572 50.4158 51.2710 52.8297 53.0722 53.2031 53.4444 53.6621 54.2991 55.0076 55.6103 56.2562 68.0217 68.1965 68.6407 69.3382 69.8156 69.8364 70.0267 71.2190 71.3053 73.8602 73.9061 74.5128 74.7911 75.0361 75.1225 75.3706 75.6142 76.5762 687.8996 688.8480 689.0977 693.4193 694.0400 695.1089 695.5181 696.5661 696.7648 -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 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.949789 0.451169 0.453991 0.456351 0.470886 0.463334 -0.947701 0.454081 -0.896369 0.472094 0.446326 0.470554 -0.905340 0.468728 -0.912422 0.458093 -0.913694 0.457611 -0.910659 0.469660 0.461097 -0.900934 0.467597 0.469035 -0.946469 0.450017 0.442751 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9498 0.5488 0.5460 0.5436 0.5291 0.5367 8.9477 0.5459 8.8964 0.5279 0.5537 0.5294 8.9053 0.5313 8.9124 0.5419 8.9137 0.5424 8.9107 0.5303 0.5389 8.9009 0.5324 0.5310 8.9465 0.5500 0.5572 8.0000 1.0000 1.0000 1.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9498 0.4512 0.4540 0.4564 0.4709 0.4633 -0.9477 0.4541 -0.8964 0.4721 0.4463 0.4706 -0.9053 0.4687 -0.9124 0.4581 -0.9137 0.4576 -0.9107 0.4697 0.4611 -0.9009 0.4676 0.4690 -0.9465 0.4500 0.4428 1.5954 0.8246 0.8172 0.7763 0.8067 0.8087 1.5942 0.8182 1.6953 0.8017 0.8287 0.7633 1.6791 0.7651 1.6239 0.8139 1.6278 0.7749 1.6401 0.8023 0.7722 1.6847 0.8075 0.7655 1.5893 0.8203 0.8303 1.5954 0.8246 0.8172 0.7763 0.8067 0.8087 1.5942 0.8182 1.6953 0.8017 0.8287 0.7633 1.6791 0.7651 1.6239 0.8139 1.6278 0.7749 1.6401 0.8023 0.7722 1.6847 0.8075 0.7655 1.5893 0.8203 0.8303 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.6704 0.6859 0.1907 0.1549 0.1299 0.7774 0.6126 0.1392 0.6681 0.6868 0.6744 0.1856 0.1304 0.6233 0.7618 0.1756 0.1551 0.7628 0.1408 0.1208 0.6786 0.1394 0.1341 0.7760 0.6605 0.7718 0.6176 0.7628 0.6953 0.6924 0 1 0 2 0 4 1 16 2 21 3 14 4 12 5 8 5 16 6 7 6 10 6 22 7 8 8 9 8 11 9 18 10 24 12 13 12 19 12 25 14 15 14 26 15 21 16 17 18 19 18 20 21 22 21 23 24 25 24 26 -0.010584549 -686.523710797839 -0.07785 0.16741 0.08955 -0.30426 0.01975 -0.28451 -1.01485 -0.27560 -1.29045 1.32447 3.36654 Orca 5.0.3 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.5814,-2.089,-.4244;.7374,-1.797,-1.3486;-.3646,-1.8953,-.2675;-1.2161,-1.7108,3.1019;1.3486,-.962,.5081;.7348,-.182,-2.7376;-1.684,1.288,-.2054;-.9972,1.3701,-.8955;.3577,1.4121,-2.0899;1.1093,1.6793,-1.5022;-1.1975,1.3661,.6444;.2878,2.1066,-2.7548;1.7655,-.2447,1.0604;2.4354,-.6734,1.6023;-1.9164,-1.1021,2.8496;-2.0471,-1.2709,1.8952;.9221,-1.1139,-2.9794;.1234,-1.4113,-3.4244;2.3276,1.9907,-.3707;2.2317,1.1713,.1636;1.9397,2.6788,.18;-2.0185,-1.3279,.095;-1.9535,-.3537,-.0985;-2.7814,-1.6532,-.3962;-.3478,1.1537,2.2178;.4399,.6903,1.8742;-.9141,.4279,2.5426; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 607.9259953472 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 3.145e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.021 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" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.5814,-2.089,-.4244;.7374,-1.797,-1.3486;-.3646,-1.8953,-.2675;-1.2161,-1.7108,3.1019;1.3486,-.962,.5081;.7348,-.182,-2.7376;-1.684,1.288,-.2054;-.9972,1.3701,-.8955;.3577,1.4121,-2.0899;1.1093,1.6793,-1.5022;-1.1975,1.3661,.6444;.2878,2.1066,-2.7548;1.7655,-.2447,1.0604;2.4354,-.6734,1.6023;-1.9164,-1.1021,2.8496;-2.0471,-1.2709,1.8952;.9221,-1.1139,-2.9794;.1234,-1.4113,-3.4244;2.3276,1.9907,-.3707;2.2317,1.1713,.1636;1.9397,2.6788,.18;-2.0185,-1.3279,.095;-1.9535,-.3537,-.0985;-2.7814,-1.6532,-.3962;-.3478,1.1537,2.2178;.4399,.6903,1.8742;-.9141,.4279,2.5426; 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 1957 GEPOL Volume 1043.0567 GEPOL Surface-area 829.2563 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59342047 607.92599535 -1294.51941581 -2157.94635446 863.42693865 -0.07492506 -1368.87513161 682.28171115 2.00631954 44.999936904437 44.999936904437 89.999873808873 -45.102027900319 -4.024617316185 -49.126645216503 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3875 -530.2850 -530.2649 -530.1749 -530.0406 -530.0288 -529.7990 -529.7822 -529.7196 -30.5938 -30.3711 -30.2651 -30.1054 -29.9500 -29.8711 -29.6853 -29.4354 -29.3499 -16.2471 -16.2140 -16.0569 -15.9321 -15.8645 -15.7635 -15.7072 -15.6122 -15.5348 -13.2732 -13.0621 -13.0434 -12.4156 -12.3686 -12.1447 -11.8592 -11.7630 -11.3612 -10.2319 -10.1336 -10.0964 -10.0514 -9.9100 -9.9022 -9.8294 -9.7948 -9.6464 2.7886 3.9759 4.2610 4.7875 5.0804 5.3460 6.0933 6.7179 7.3355 7.9359 8.2846 8.5260 9.2724 9.3805 9.4865 9.6912 10.0361 10.0971 21.9941 22.8158 23.1653 23.3592 23.4748 23.6659 23.7757 23.8944 24.7269 24.9983 25.1563 25.7657 25.9818 26.3054 26.4911 26.7585 27.1575 27.3983 27.7205 27.7975 28.0314 28.8766 28.9902 29.3554 30.3129 30.5245 31.0011 31.2953 31.5181 31.7789 31.9996 32.5287 32.6993 32.9772 33.1169 33.4610 33.7818 34.1901 34.3164 35.6914 36.4611 36.5677 39.3431 39.6588 40.3543 46.7677 47.5868 47.8158 48.0806 48.2274 48.2846 48.3712 48.3921 48.4658 48.5105 48.5631 48.5920 48.6207 48.7180 48.7532 48.7983 48.8673 48.9394 49.0912 49.1310 49.2612 49.3348 49.4789 49.5434 50.2554 50.4041 51.2465 52.7967 53.0455 53.1860 53.4239 53.6312 54.2189 55.0209 55.5873 56.2156 68.0050 68.1808 68.6267 69.3510 69.7860 69.8455 70.0913 71.3281 71.3871 73.8168 73.8622 74.5019 74.7709 75.1395 75.1934 75.4468 75.6188 76.6367 687.9178 688.8585 689.1110 693.3897 694.0112 695.1970 695.5309 696.6286 696.8645 -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 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.951153 0.450716 0.454975 0.456411 0.471364 0.462974 -0.949116 0.454989 -0.895907 0.472115 0.446532 0.470721 -0.905226 0.468705 -0.912085 0.457894 -0.913417 0.457690 -0.910302 0.469416 0.461255 -0.901666 0.467989 0.469071 -0.947182 0.450758 0.442479 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9512 0.5493 0.5450 0.5436 0.5286 0.5370 8.9491 0.5450 8.8959 0.5279 0.5535 0.5293 8.9052 0.5313 8.9121 0.5421 8.9134 0.5423 8.9103 0.5306 0.5387 8.9017 0.5320 0.5309 8.9472 0.5492 0.5575 8.0000 1.0000 1.0000 1.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9512 0.4507 0.4550 0.4564 0.4714 0.4630 -0.9491 0.4550 -0.8959 0.4721 0.4465 0.4707 -0.9052 0.4687 -0.9121 0.4579 -0.9134 0.4577 -0.9103 0.4694 0.4613 -0.9017 0.4680 0.4691 -0.9472 0.4508 0.4425 1.5942 0.8250 0.8168 0.7762 0.8060 0.8090 1.5936 0.8174 1.6965 0.8017 0.8286 0.7631 1.6804 0.7650 1.6239 0.8139 1.6278 0.7749 1.6405 0.8024 0.7718 1.6844 0.8071 0.7655 1.5890 0.8202 0.8305 1.5942 0.8250 0.8168 0.7762 0.8060 0.8090 1.5936 0.8174 1.6965 0.8017 0.8286 0.7631 1.6804 0.7650 1.6239 0.8139 1.6278 0.7749 1.6405 0.8024 0.7718 1.6844 0.8071 0.7655 1.5890 0.8202 0.8305 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.6715 0.6810 0.1926 0.1540 0.1341 0.7774 0.6101 0.1384 0.6691 0.6842 0.6724 0.1888 0.1323 0.6233 0.7616 0.1758 0.1571 0.7627 0.1405 0.1243 0.6800 0.1384 0.1327 0.7760 0.6612 0.7719 0.6139 0.7626 0.6918 0.6934 0 1 0 2 0 4 1 16 2 21 3 14 4 12 5 8 5 16 6 7 6 10 6 22 7 8 8 9 8 11 9 18 10 24 12 13 12 19 12 25 14 15 14 26 15 21 16 17 18 19 18 20 21 22 21 23 24 25 24 26 -0.010594894 -686.523750190110 -0.04880 0.17278 0.12398 -0.29349 0.02285 -0.27063 -1.01442 -0.27775 -1.29217 1.32601 3.37045 Orca 5.0.3 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.5813,-2.0919,-.4254;.7376,-1.7974,-1.3485;-.3648,-1.9006,-.2686;-1.2128,-1.7097,3.0998;1.3501,-.9623,.5081;.7356,-.1812,-2.7373;-1.6804,1.2892,-.2081;-.9924,1.3718,-.8968;.3635,1.4145,-2.0953;1.1133,1.6805,-1.5053;-1.1959,1.3663,.6423;.296,2.1087,-2.7599;1.7693,-.2453,1.058;2.441,-.674,1.597;-1.9153,-1.1027,2.8486;-2.0468,-1.2711,1.8942;.9216,-1.1136,-2.9778;.1209,-1.4112,-3.4198;2.3225,1.9937,-.3653;2.2272,1.1711,.1639;1.9251,2.6753,.1859;-2.0236,-1.3298,.0966;-1.9582,-.3567,-.0968;-2.7896,-1.6521,-.3897;-.3481,1.1549,2.219;.4405,.6923,1.8771;-.914,.4287,2.5442; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 607.7400511483 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 3.153e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.020 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" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.5813,-2.0919,-.4254;.7376,-1.7974,-1.3485;-.3648,-1.9006,-.2686;-1.2128,-1.7097,3.0998;1.3501,-.9623,.5081;.7356,-.1812,-2.7373;-1.6804,1.2892,-.2081;-.9924,1.3718,-.8968;.3635,1.4145,-2.0953;1.1133,1.6805,-1.5053;-1.1959,1.3663,.6423;.296,2.1087,-2.7599;1.7693,-.2453,1.058;2.441,-.674,1.597;-1.9153,-1.1027,2.8486;-2.0468,-1.2711,1.8942;.9216,-1.1136,-2.9778;.1209,-1.4112,-3.4198;2.3225,1.9937,-.3653;2.2272,1.1711,.1639;1.9251,2.6753,.1859;-2.0236,-1.3298,.0966;-1.9582,-.3567,-.0968;-2.7896,-1.6521,-.3897;-.3481,1.1549,2.219;.4405,.6923,1.8771;-.914,.4287,2.5442; 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 1954 GEPOL Volume 1043.2705 GEPOL Surface-area 829.6469 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59334830 607.74005115 -1294.33339945 -2157.55614807 863.22274862 -0.07489650 -1368.87880579 682.28545749 2.00631391 44.999938067051 44.999938067051 89.999876134102 -45.102611582632 -4.024516515117 -49.127128097749 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3809 -530.2834 -530.2649 -530.1633 -530.0402 -530.0264 -529.7942 -529.7832 -529.7274 -30.5966 -30.3769 -30.2696 -30.1061 -29.9500 -29.8712 -29.6868 -29.4429 -29.3544 -16.2531 -16.2181 -16.0612 -15.9337 -15.8626 -15.7635 -15.7080 -15.6142 -15.5359 -13.2754 -13.0628 -13.0424 -12.4152 -12.3686 -12.1430 -11.8583 -11.7637 -11.3624 -10.2333 -10.1372 -10.1019 -10.0481 -9.9092 -9.9018 -9.8299 -9.7973 -9.6486 2.7859 3.9777 4.2604 4.7853 5.0820 5.3516 6.0930 6.7127 7.3253 7.9401 8.2901 8.5367 9.2646 9.3754 9.4841 9.6795 10.0292 10.0890 22.0064 22.8223 23.1555 23.3594 23.4860 23.6634 23.7768 23.8939 24.7375 25.0054 25.1582 25.7666 25.9835 26.3086 26.5067 26.7595 27.1584 27.4085 27.7207 27.8005 28.0404 28.8708 28.9903 29.3549 30.3032 30.5404 30.9801 31.2899 31.5021 31.7534 31.9873 32.5344 32.6930 32.9923 33.1337 33.4681 33.7955 34.1754 34.3020 35.6864 36.4674 36.5359 39.3553 39.6538 40.3455 46.7605 47.5801 47.8163 48.0804 48.2245 48.2822 48.3724 48.3885 48.4624 48.5106 48.5646 48.5898 48.6214 48.7159 48.7534 48.7991 48.8661 48.9355 49.0888 49.1285 49.2609 49.3350 49.4787 49.5380 50.2598 50.4036 51.2496 52.7942 53.0518 53.1916 53.4331 53.6400 54.2372 55.0157 55.5937 56.2211 68.0137 68.1967 68.6401 69.3446 69.7975 69.8373 70.0752 71.3034 71.3681 73.8574 73.8745 74.5218 74.7704 75.0909 75.1713 75.4341 75.6139 76.6057 687.9166 688.8557 689.1098 693.4017 694.0233 695.1669 695.5312 696.6054 696.8289 -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 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.950905 0.450798 0.454815 0.456406 0.471248 0.462998 -0.949033 0.454715 -0.895999 0.472064 0.446444 0.470665 -0.905077 0.468783 -0.912247 0.457906 -0.913494 0.457733 -0.910404 0.469388 0.461152 -0.901258 0.467793 0.469104 -0.946864 0.450689 0.442580 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9509 0.5492 0.5452 0.5436 0.5288 0.5370 8.9490 0.5453 8.8960 0.5279 0.5536 0.5293 8.9051 0.5312 8.9122 0.5421 8.9135 0.5423 8.9104 0.5306 0.5388 8.9013 0.5322 0.5309 8.9469 0.5493 0.5574 8.0000 1.0000 1.0000 1.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9509 0.4508 0.4548 0.4564 0.4712 0.4630 -0.9490 0.4547 -0.8960 0.4721 0.4464 0.4707 -0.9051 0.4688 -0.9122 0.4579 -0.9135 0.4577 -0.9104 0.4694 0.4612 -0.9013 0.4678 0.4691 -0.9469 0.4507 0.4426 1.5943 0.8249 0.8169 0.7762 0.8062 0.8089 1.5933 0.8177 1.6961 0.8017 0.8287 0.7632 1.6804 0.7650 1.6237 0.8139 1.6278 0.7749 1.6404 0.8024 0.7719 1.6849 0.8074 0.7654 1.5893 0.8202 0.8304 1.5943 0.8249 0.8169 0.7762 0.8062 0.8089 1.5933 0.8177 1.6961 0.8017 0.8287 0.7632 1.6804 0.7650 1.6237 0.8139 1.6278 0.7749 1.6404 0.8024 0.7719 1.6849 0.8074 0.7654 1.5893 0.8202 0.8304 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.6713 0.6822 0.1921 0.1542 0.1331 0.7774 0.6109 0.1385 0.6690 0.6849 0.6728 0.1877 0.1319 0.6232 0.7617 0.1759 0.1568 0.7627 0.1409 0.1234 0.6798 0.1384 0.1330 0.7759 0.6608 0.7720 0.6153 0.7627 0.6927 0.6934 0 1 0 2 0 4 1 16 2 21 3 14 4 12 5 8 5 16 6 7 6 10 6 22 7 8 8 9 8 11 9 18 10 24 12 13 12 19 12 25 14 15 14 26 15 21 16 17 18 19 18 20 21 22 21 23 24 25 24 26 -0.010589056 -686.523764434554 -0.05711 0.17155 0.11445 -0.29927 0.02002 -0.27926 -1.00737 -0.27596 -1.28333 1.31834 3.35096 Orca 5.0.3 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.5813,-2.0919,-.4254;.7376,-1.7974,-1.3485;-.3648,-1.9006,-.2686;-1.2128,-1.7097,3.0998;1.3501,-.9623,.5081;.7356,-.1812,-2.7373;-1.6804,1.2892,-.2081;-.9924,1.3718,-.8968;.3635,1.4145,-2.0953;1.1133,1.6805,-1.5053;-1.1959,1.3663,.6423;.296,2.1087,-2.7599;1.7693,-.2453,1.058;2.441,-.674,1.597;-1.9153,-1.1027,2.8486;-2.0468,-1.2711,1.8942;.9216,-1.1136,-2.9778;.1209,-1.4112,-3.4198;2.3225,1.9937,-.3653;2.2272,1.1711,.1639;1.9251,2.6753,.1859;-2.0236,-1.3298,.0966;-1.9582,-.3567,-.0968;-2.7896,-1.6521,-.3897;-.3481,1.1549,2.219;.4405,.6923,1.8771;-.914,.4287,2.5442; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 607.7400511483 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 3.153e-02 Time for diagonalization 0.009 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 0.022 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" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.5813,-2.0919,-.4254;.7376,-1.7974,-1.3485;-.3648,-1.9006,-.2686;-1.2128,-1.7097,3.0998;1.3501,-.9623,.5081;.7356,-.1812,-2.7373;-1.6804,1.2892,-.2081;-.9924,1.3718,-.8968;.3635,1.4145,-2.0953;1.1133,1.6805,-1.5053;-1.1959,1.3663,.6423;.296,2.1087,-2.7599;1.7693,-.2453,1.058;2.441,-.674,1.597;-1.9153,-1.1027,2.8486;-2.0468,-1.2711,1.8942;.9216,-1.1136,-2.9778;.1209,-1.4112,-3.4198;2.3225,1.9937,-.3653;2.2272,1.1711,.1639;1.9251,2.6753,.1859;-2.0236,-1.3298,.0966;-1.9582,-.3567,-.0968;-2.7896,-1.6521,-.3897;-.3481,1.1549,2.219;.4405,.6923,1.8771;-.914,.4287,2.5442; 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 1954 GEPOL Volume 1043.2705 GEPOL Surface-area 829.6469 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -686.59332807 607.74005115 -1294.33337922 -2157.55474650 863.22136728 -0.07489682 -1368.87730429 682.28397622 2.00631607 44.999938065622 44.999938065622 89.999876131244 -45.102571697782 -4.024515120286 -49.127086818068 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3779 -530.2776 -530.2625 -530.1622 -530.0409 -530.0274 -529.7936 -529.7814 -529.7262 -30.5954 -30.3753 -30.2683 -30.1059 -29.9495 -29.8705 -29.6861 -29.4419 -29.3537 -16.2518 -16.2168 -16.0603 -15.9328 -15.8626 -15.7631 -15.7075 -15.6133 -15.5356 -13.2745 -13.0621 -13.0417 -12.4149 -12.3681 -12.1426 -11.8578 -11.7630 -11.3618 -10.2320 -10.1363 -10.1002 -10.0472 -9.9094 -9.9019 -9.8294 -9.7967 -9.6484 2.7865 3.9782 4.2607 4.7857 5.0824 5.3519 6.0934 6.7132 7.3257 7.9408 8.2905 8.5372 9.2652 9.3761 9.4849 9.6803 10.0298 10.0900 22.0070 22.8225 23.1560 23.3597 23.4866 23.6639 23.7770 23.8943 24.7381 25.0060 25.1588 25.7671 25.9837 26.3089 26.5073 26.7598 27.1588 27.4089 27.7212 27.8009 28.0409 28.8715 28.9907 29.3553 30.3038 30.5412 30.9811 31.2903 31.5027 31.7545 31.9880 32.5351 32.6934 32.9929 33.1344 33.4693 33.7962 34.1759 34.3028 35.6870 36.4681 36.5365 39.3557 39.6543 40.3462 46.7612 47.5808 47.8168 48.0814 48.2252 48.2831 48.3730 48.3893 48.4629 48.5113 48.5658 48.5902 48.6222 48.7167 48.7540 48.7991 48.8664 48.9361 49.0891 49.1289 49.2614 49.3353 49.4788 49.5384 50.2601 50.4042 51.2501 52.7950 53.0526 53.1924 53.4338 53.6407 54.2379 55.0162 55.5940 56.2216 68.0142 68.1970 68.6405 69.3450 69.7985 69.8385 70.0758 71.3039 71.3688 73.8579 73.8748 74.5220 74.7709 75.0921 75.1721 75.4348 75.6147 76.6065 687.9184 688.8569 689.1110 693.4021 694.0246 695.1688 695.5329 696.6068 696.8306 -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 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.950865 0.450803 0.454774 0.456406 0.471225 0.463010 -0.949027 0.454681 -0.895968 0.472064 0.446439 0.470652 -0.905037 0.468776 -0.912280 0.457916 -0.913515 0.457727 -0.910414 0.469397 0.461138 -0.901150 0.467750 0.469086 -0.946832 0.450666 0.442578 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9509 0.5492 0.5452 0.5436 0.5288 0.5370 8.9490 0.5453 8.8960 0.5279 0.5536 0.5293 8.9050 0.5312 8.9123 0.5421 8.9135 0.5423 8.9104 0.5306 0.5389 8.9011 0.5322 0.5309 8.9468 0.5493 0.5574 8.0000 1.0000 1.0000 1.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9509 0.4508 0.4548 0.4564 0.4712 0.4630 -0.9490 0.4547 -0.8960 0.4721 0.4464 0.4707 -0.9050 0.4688 -0.9123 0.4579 -0.9135 0.4577 -0.9104 0.4694 0.4611 -0.9011 0.4678 0.4691 -0.9468 0.4507 0.4426 1.5944 0.8249 0.8170 0.7762 0.8062 0.8089 1.5933 0.8177 1.6962 0.8017 0.8287 0.7632 1.6805 0.7650 1.6236 0.8139 1.6277 0.7749 1.6404 0.8024 0.7720 1.6850 0.8075 0.7654 1.5894 0.8202 0.8304 1.5944 0.8249 0.8170 0.7762 0.8062 0.8089 1.5933 0.8177 1.6962 0.8017 0.8287 0.7632 1.6805 0.7650 1.6236 0.8139 1.6277 0.7749 1.6404 0.8024 0.7720 1.6850 0.8075 0.7654 1.5894 0.8202 0.8304 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6713 0.6822 0.1920 0.1542 0.1331 0.7774 0.6109 0.1385 0.6689 0.6849 0.6728 0.1877 0.1319 0.6232 0.7617 0.1759 0.1568 0.7627 0.1409 0.1234 0.6797 0.1384 0.1330 0.7759 0.6608 0.7720 0.6154 0.7627 0.6927 0.6934 0 1 0 2 0 4 1 16 2 21 3 14 4 12 5 8 5 16 6 7 6 10 6 22 7 8 8 9 8 11 9 18 10 24 12 13 12 19 12 25 14 15 14 26 15 21 16 17 18 19 18 20 21 22 21 23 24 25 24 26 -0.010589056 -686.523744207053 -0.05711 0.17154 0.11443 -0.29927 0.01992 -0.27935 -1.00737 -0.27595 -1.28332 1.31835 3.35097