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 27 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 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 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-.9042,-1.569,-1.0414;-1.1972,-.6859,-.7643;-1.6642,-1.9614,-1.484;1.7821,.396,.4687;.5293,1.0865,-2.7362;-1.2603,-3.4493,3.6453;-2.3187,3.2587,.9358;-2.8819,3.6197,.2426;1.0038,.4121,1.1356;.1887,.8001,.6194;-2.9321,2.8605,1.5671;.7766,-.5806,1.3353;.1429,1.9677,-2.5653;.8985,2.5161,-2.3315;2.8534,.2841,-.6212;2.3371,-.084,-1.3742;-1.2217,-2.4882,3.5821;-.7172,-2.2206,4.3563;-.9551,1.238,-.2063;-.5897,1.5845,-1.0573;-1.4696,1.9729,.2085;1.1827,-.5994,-2.5734;.4534,-1.0645,-2.1115;1.4493,-1.1667,-3.3041;.4007,-2.0136,1.4562;-.1436,-2.1164,.6561;-.2053,-2.165,2.2199;3.4533,-.4231,-.3575; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 595.2289012144 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.493e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.016 sec Total time needed 0.022 sec 1 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 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-.9042,-1.569,-1.0414;-1.1972,-.6859,-.7643;-1.6642,-1.9614,-1.484;1.7821,.396,.4687;.5293,1.0865,-2.7362;-1.2603,-3.4493,3.6453;-2.3187,3.2587,.9358;-2.8819,3.6197,.2426;1.0038,.4121,1.1356;.1887,.8001,.6194;-2.9321,2.8605,1.5671;.7766,-.5806,1.3353;.1429,1.9677,-2.5653;.8985,2.5161,-2.3315;2.8534,.2841,-.6212;2.3371,-.084,-1.3742;-1.2217,-2.4882,3.5821;-.7172,-2.2206,4.3563;-.9551,1.238,-.2063;-.5897,1.5845,-1.0573;-1.4696,1.9729,.2085;1.1827,-.5994,-2.5734;.4534,-1.0645,-2.1115;1.4493,-1.1667,-3.3041;.4007,-2.0136,1.4562;-.1436,-2.1164,.6561;-.2053,-2.165,2.2199;3.4533,-.4231,-.3575; 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 2015 GEPOL Volume 1062.5896 GEPOL Surface-area 862.9290 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.7s -687.03771327 595.22890121 -1282.26661448 -2119.43488907 837.16827459 -0.13888419 -1369.64290374 682.60519047 2.00649354 44.999901936160 44.999901936160 89.999803872320 -45.132442784472 -4.024236977688 -49.156679762160 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 -531.3773 -530.7107 -530.6436 -530.6156 -530.6140 -530.5699 -530.3704 -530.3401 -530.2853 -31.8646 -30.7977 -30.6940 -30.6785 -30.5408 -30.3822 -30.1830 -30.0875 -29.8367 -17.0424 -17.0118 -16.7229 -16.4122 -16.2890 -16.2443 -16.2097 -16.1955 -16.0488 -15.9101 -13.7088 -13.3398 -13.0906 -12.7814 -12.6262 -12.5624 -12.1647 -12.1039 -11.7359 -10.6393 -10.4793 -10.4626 -10.4514 -10.3960 -10.3331 -10.2567 -10.1539 2.7366 3.7061 3.8070 4.2401 4.7730 4.9073 5.8886 6.1720 6.2003 6.3499 7.2072 7.6421 8.1734 8.6039 8.8797 9.0650 9.5946 10.0772 10.3927 20.8353 21.1039 21.9394 22.6670 23.0246 23.1204 23.4554 23.7061 23.8126 24.3609 24.9686 25.3546 25.6572 25.9690 26.0953 26.3108 26.5102 26.6369 27.0992 27.3493 27.5671 27.9113 28.3631 28.7765 28.8364 29.5234 29.9042 30.6009 31.0417 31.3376 31.5025 31.6647 31.7355 31.9596 32.3431 32.5866 32.9770 33.2883 34.2246 34.3884 35.5104 36.6941 37.2008 38.1791 38.4753 38.9661 46.1560 46.7026 46.7750 47.3261 47.6191 47.7277 47.9103 47.9492 48.0302 48.1438 48.1535 48.2262 48.2531 48.2904 48.3193 48.3328 48.4053 48.4303 48.4812 48.6923 48.8630 48.9020 48.9694 49.3844 49.5663 49.8530 51.3155 51.9064 52.4961 53.1642 53.3609 53.5545 53.6465 54.1407 55.2151 64.9442 64.9537 66.3403 67.6569 68.3325 69.1777 69.3645 71.8980 72.2804 72.4132 72.5403 73.1275 73.4346 73.8848 74.5777 74.8274 76.1190 78.2199 78.9572 686.5120 687.9771 688.4960 691.1652 691.8327 694.4743 695.0883 696.3293 698.6020 1.0000000 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 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 H -0.873252 0.471889 0.478718 0.500626 0.466561 0.473890 -0.865467 0.474901 -0.907777 0.506382 0.475311 0.500827 -0.901983 0.463637 -0.900095 0.476835 -0.866526 0.474049 -0.943242 0.469474 0.478443 -0.888001 0.474948 0.478474 -0.929158 0.464794 0.471829 0.473914 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 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 H 8.8733 0.5281 0.5213 0.4994 0.5334 0.5261 8.8655 0.5251 8.9078 0.4936 0.5247 0.4992 8.9020 0.5364 8.9001 0.5232 8.8665 0.5260 8.9432 0.5305 0.5216 8.8880 0.5251 0.5215 8.9292 0.5352 0.5282 0.5261 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 1.0000 -0.8733 0.4719 0.4787 0.5006 0.4666 0.4739 -0.8655 0.4749 -0.9078 0.5064 0.4753 0.5008 -0.9020 0.4636 -0.9001 0.4768 -0.8665 0.4740 -0.9432 0.4695 0.4784 -0.8880 0.4749 0.4785 -0.9292 0.4648 0.4718 0.4739 1.7169 0.7868 0.7566 0.7774 0.8018 0.7598 1.6939 0.7589 1.6761 0.7686 0.7585 0.7761 1.6493 0.7697 1.6689 0.7948 1.6896 0.7594 1.6458 0.8055 0.7984 1.7073 0.7940 0.7572 1.6361 0.7996 0.8039 0.7607 1.7169 0.7868 0.7566 0.7774 0.8018 0.7598 1.6939 0.7589 1.6761 0.7686 0.7585 0.7761 1.6493 0.7697 1.6689 0.7948 1.6896 0.7594 1.6458 0.8055 0.7984 1.7073 0.7940 0.7572 1.6361 0.7996 0.8039 0.7607 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.6976 0.7557 0.1351 0.1007 0.5526 0.2253 0.6802 0.1213 0.7610 0.7596 0.7596 0.1623 0.5273 0.5319 0.2388 0.2442 0.7705 0.1699 0.6504 0.7605 0.1401 0.7610 0.1554 0.6330 0.6334 0.6561 0.7548 0.6981 0.6477 0 1 0 2 0 22 0 25 3 8 3 14 4 12 4 21 5 16 6 7 6 10 6 20 8 9 8 11 9 18 11 24 12 13 12 19 14 15 14 27 15 21 16 17 16 26 18 19 18 20 21 22 21 23 24 25 24 26 -0.010091515 -686.971826685405 -1.30771 0.10032 -1.20739 -1.75083 -0.05740 -1.80823 -0.34502 0.41739 0.07238 2.17548 5.52964 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 27 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 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 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-.9034,-1.5678,-1.0415;-1.197,-.6854,-.763;-1.6631,-1.9613,-1.4832;1.7861,.3848,.4729;.5316,1.0878,-2.7365;-1.261,-3.4438,3.6437;-2.318,3.2561,.9365;-2.8835,3.6214,.248;1.005,.4119,1.1364;.1961,.8046,.613;-2.9314,2.8601,1.5647;.7662,-.5777,1.3388;.1427,1.9676,-2.5655;.8964,2.517,-2.327;2.8532,.2842,-.6194;2.339,-.0747,-1.3782;-1.2222,-2.4837,3.5786;-.7187,-2.2158,4.3545;-.9544,1.2332,-.2055;-.5958,1.5795,-1.0591;-1.4693,1.9667,.21;1.1832,-.6002,-2.5715;.4535,-1.0643,-2.11;1.4485,-1.1671,-3.3027;.4022,-2.0126,1.4568;-.1391,-2.118,.6551;-.2058,-2.1665,2.2171;3.4506,-.4268,-.3622; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 595.4554315892 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.485e-02 Time for diagonalization 0.008 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.324 sec Total time needed 0.333 sec 1 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 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-.9034,-1.5678,-1.0415;-1.197,-.6854,-.763;-1.6631,-1.9613,-1.4832;1.7861,.3848,.4729;.5316,1.0878,-2.7365;-1.261,-3.4438,3.6437;-2.318,3.2561,.9365;-2.8835,3.6214,.248;1.005,.4119,1.1364;.1961,.8046,.613;-2.9314,2.8601,1.5647;.7662,-.5777,1.3388;.1427,1.9676,-2.5655;.8964,2.517,-2.327;2.8532,.2842,-.6194;2.339,-.0747,-1.3782;-1.2222,-2.4837,3.5786;-.7187,-2.2158,4.3545;-.9544,1.2332,-.2055;-.5958,1.5795,-1.0591;-1.4693,1.9667,.21;1.1832,-.6002,-2.5715;.4535,-1.0643,-2.11;1.4485,-1.1671,-3.3027;.4022,-2.0126,1.4568;-.1391,-2.118,.6551;-.2058,-2.1665,2.2171;3.4506,-.4268,-.3622; 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 2013 GEPOL Volume 1062.3052 GEPOL Surface-area 862.6216 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -687.03785106 595.45543159 -1282.49328264 -2119.88455215 837.39126951 -0.13881378 -1369.66206564 682.62421458 2.00646569 44.999906034114 44.999906034114 89.999812068228 -45.134298876797 -4.024427960969 -49.158726837766 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -531.3619 -530.7099 -530.6486 -530.6180 -530.6101 -530.5750 -530.3739 -530.3601 -530.2850 -31.8592 -30.7991 -30.7077 -30.6929 -30.5455 -30.3888 -30.1905 -30.0926 -29.8490 -17.0360 -17.0080 -16.7258 -16.4166 -16.2957 -16.2506 -16.2130 -16.1949 -16.0518 -15.9123 -13.7169 -13.3445 -13.0969 -12.7950 -12.6275 -12.5618 -12.1718 -12.1063 -11.7368 -10.6428 -10.4812 -10.4711 -10.4538 -10.3957 -10.3392 -10.2640 -10.1545 2.7395 3.7092 3.8163 4.2428 4.7764 4.9104 5.8936 6.1878 6.1995 6.3531 7.2143 7.6448 8.1739 8.6057 8.8874 9.0792 9.5837 10.0881 10.4008 20.8149 21.1000 21.9468 22.6543 23.0170 23.1133 23.4569 23.7114 23.8149 24.3506 24.9845 25.3642 25.6638 25.9675 26.0910 26.3110 26.5071 26.6302 27.1345 27.3643 27.5844 27.9126 28.3732 28.7777 28.8342 29.5349 29.9190 30.5956 31.0459 31.3434 31.5161 31.6653 31.7367 31.9668 32.3324 32.5698 32.9640 33.3071 34.2098 34.4014 35.5351 36.7062 37.1801 38.1887 38.4947 38.9690 46.1641 46.6999 46.7898 47.3276 47.6081 47.7254 47.9064 47.9446 48.0214 48.1369 48.1514 48.2206 48.2484 48.2849 48.3159 48.3316 48.4076 48.4351 48.4888 48.6935 48.8486 48.8998 48.9703 49.3942 49.5578 49.8511 51.2860 51.8954 52.4885 53.1695 53.3603 53.5616 53.6553 54.1482 55.2093 64.9570 65.0030 66.3729 67.6369 68.3427 69.1962 69.3893 71.8982 72.3098 72.4315 72.5584 73.1217 73.4285 73.8694 74.6482 74.8867 76.0863 78.2694 78.9549 686.5185 687.9835 688.5050 691.1737 691.8358 694.4803 695.0973 696.3140 698.6332 1.0000000 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 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 H -0.873591 0.472052 0.478690 0.500482 0.466529 0.473845 -0.865663 0.474902 -0.907851 0.506270 0.475118 0.500614 -0.901942 0.463602 -0.900022 0.476992 -0.866487 0.474117 -0.942826 0.469709 0.478783 -0.888347 0.474928 0.478378 -0.929110 0.464831 0.471972 0.474025 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 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 H 8.8736 0.5279 0.5213 0.4995 0.5335 0.5262 8.8657 0.5251 8.9079 0.4937 0.5249 0.4994 8.9019 0.5364 8.9000 0.5230 8.8665 0.5259 8.9428 0.5303 0.5212 8.8883 0.5251 0.5216 8.9291 0.5352 0.5280 0.5260 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 1.0000 -0.8736 0.4721 0.4787 0.5005 0.4665 0.4738 -0.8657 0.4749 -0.9079 0.5063 0.4751 0.5006 -0.9019 0.4636 -0.9000 0.4770 -0.8665 0.4741 -0.9428 0.4697 0.4788 -0.8883 0.4749 0.4784 -0.9291 0.4648 0.4720 0.4740 1.7165 0.7867 0.7566 0.7774 0.8018 0.7597 1.6936 0.7588 1.6756 0.7685 0.7585 0.7762 1.6492 0.7698 1.6692 0.7948 1.6898 0.7593 1.6468 0.8053 0.7981 1.7067 0.7941 0.7573 1.6363 0.7995 0.8038 0.7606 1.7165 0.7867 0.7566 0.7774 0.8018 0.7597 1.6936 0.7588 1.6756 0.7685 0.7585 0.7762 1.6492 0.7698 1.6692 0.7948 1.6898 0.7593 1.6468 0.8053 0.7981 1.7067 0.7941 0.7573 1.6363 0.7995 0.8038 0.7606 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.6970 0.7558 0.1354 0.1005 0.5524 0.2256 0.6804 0.1210 0.7610 0.7598 0.7598 0.1617 0.5272 0.5318 0.2389 0.2446 0.7705 0.1696 0.6506 0.7604 0.1398 0.7610 0.1556 0.6332 0.6338 0.6559 0.7548 0.6983 0.6475 0 1 0 2 0 22 0 25 3 8 3 14 4 12 4 21 5 16 6 7 6 10 6 20 8 9 8 11 9 18 11 24 12 13 12 19 14 15 14 27 15 21 16 17 16 26 18 19 18 20 21 22 21 23 24 25 24 26 -0.010097302 -686.971955248986 -1.31910 0.09938 -1.21972 -1.74653 -0.05737 -1.80391 -0.35174 0.41778 0.06604 2.17857 5.53748 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 27 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 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 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-.9021,-1.5663,-1.0423;-1.1955,-.6842,-.7621;-1.6618,-1.9604,-1.4835;1.7826,.3938,.4654;.531,1.0895,-2.7373;-1.2628,-3.4352,3.6398;-2.317,3.2526,.9383;-2.8858,3.6212,.2547;1.0071,.4096,1.1364;.1888,.7939,.62;-2.9308,2.8577,1.5635;.7803,-.5837,1.3352;.1415,1.9687,-2.5661;.8943,2.5181,-2.3244;2.8532,.2838,-.6196;2.3389,-.0755,-1.3775;-1.2251,-2.4758,3.5739;-.7219,-2.208,4.3508;-.9532,1.2269,-.2056;-.5907,1.5766,-1.0554;-1.469,1.9594,.2094;1.1835,-.6,-2.5707;.4537,-1.0634,-2.1087;1.4477,-1.1671,-3.302;.4027,-2.0137,1.4563;-.1397,-2.1186,.6556;-.2057,-2.1614,2.2167;3.4469,-.4292,-.3605; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 595.7270648866 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.485e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.020 sec Total time needed 0.026 sec 1 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 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-.9021,-1.5663,-1.0423;-1.1955,-.6842,-.7621;-1.6618,-1.9604,-1.4835;1.7826,.3938,.4654;.531,1.0895,-2.7373;-1.2628,-3.4352,3.6398;-2.317,3.2526,.9383;-2.8858,3.6212,.2547;1.0071,.4096,1.1364;.1888,.7939,.62;-2.9308,2.8577,1.5635;.7803,-.5837,1.3352;.1415,1.9687,-2.5661;.8943,2.5181,-2.3244;2.8532,.2838,-.6196;2.3389,-.0755,-1.3775;-1.2251,-2.4758,3.5739;-.7219,-2.208,4.3508;-.9532,1.2269,-.2056;-.5907,1.5766,-1.0554;-1.469,1.9594,.2094;1.1835,-.6,-2.5707;.4537,-1.0634,-2.1087;1.4477,-1.1671,-3.302;.4027,-2.0137,1.4563;-.1397,-2.1186,.6556;-.2057,-2.1614,2.2167;3.4469,-.4292,-.3605; 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 2018 GEPOL Volume 1062.1376 GEPOL Surface-area 862.3235 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -687.03790321 595.72706489 -1282.76496810 -2120.40137663 837.63640853 -0.13895047 -1369.67173364 682.63383042 2.00645159 44.999905070230 44.999905070230 89.999810140461 -45.135549581213 -4.024588346256 -49.160137927469 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -531.3550 -530.7050 -530.6388 -530.6199 -530.6050 -530.5766 -530.3732 -530.3712 -530.2853 -31.8542 -30.7992 -30.7186 -30.6997 -30.5490 -30.3940 -30.1957 -30.0947 -29.8601 -17.0276 -17.0046 -16.7284 -16.4190 -16.2990 -16.2494 -16.2092 -16.1909 -16.0535 -15.9143 -13.7275 -13.3458 -13.1023 -12.8059 -12.6297 -12.5644 -12.1815 -12.1100 -11.7407 -10.6428 -10.4804 -10.4733 -10.4548 -10.3951 -10.3402 -10.2624 -10.1595 2.7426 3.7125 3.8254 4.2468 4.7781 4.9130 5.8988 6.1980 6.2022 6.3591 7.2249 7.6502 8.1802 8.6112 8.8982 9.0903 9.5717 10.1021 10.3995 20.8087 21.0808 21.9456 22.6424 23.0064 23.1042 23.4554 23.7026 23.8226 24.3609 24.9948 25.3569 25.6731 25.9739 26.0842 26.3248 26.5177 26.6233 27.1766 27.3784 27.5982 27.9010 28.3884 28.7915 28.8494 29.5298 29.9346 30.6013 31.0568 31.3519 31.5268 31.6650 31.7347 31.9768 32.3555 32.5731 32.9640 33.3113 34.2262 34.3967 35.5534 36.7144 37.1796 38.1932 38.4917 38.9622 46.1650 46.7156 46.7850 47.3279 47.5919 47.7167 47.9040 47.9446 48.0178 48.1295 48.1520 48.2147 48.2504 48.2871 48.3179 48.3334 48.3996 48.4174 48.4679 48.6913 48.8405 48.8979 48.9716 49.3811 49.5528 49.8427 51.3022 51.9038 52.5023 53.1689 53.3623 53.5542 53.6635 54.1529 55.2407 64.9562 65.0524 66.4192 67.6246 68.3580 69.1909 69.4009 71.8823 72.3221 72.4452 72.5798 73.1518 73.4445 73.8919 74.6580 74.9433 76.0488 78.3237 78.9994 686.5287 687.9909 688.5130 691.1892 691.8424 694.4963 695.1159 696.3126 698.6433 1.0000000 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 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 H -0.873938 0.472332 0.478613 0.500470 0.466397 0.473825 -0.865461 0.474622 -0.908236 0.506387 0.474783 0.500639 -0.901819 0.463600 -0.899953 0.477135 -0.866362 0.474135 -0.942231 0.469771 0.478939 -0.888522 0.474920 0.478252 -0.929204 0.464780 0.472094 0.474036 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 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 H 8.8739 0.5277 0.5214 0.4995 0.5336 0.5262 8.8655 0.5254 8.9082 0.4936 0.5252 0.4994 8.9018 0.5364 8.9000 0.5229 8.8664 0.5259 8.9422 0.5302 0.5211 8.8885 0.5251 0.5217 8.9292 0.5352 0.5279 0.5260 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 1.0000 -0.8739 0.4723 0.4786 0.5005 0.4664 0.4738 -0.8655 0.4746 -0.9082 0.5064 0.4748 0.5006 -0.9018 0.4636 -0.9000 0.4771 -0.8664 0.4741 -0.9422 0.4698 0.4789 -0.8885 0.4749 0.4783 -0.9292 0.4648 0.4721 0.4740 1.7161 0.7865 0.7567 0.7773 0.8019 0.7597 1.6938 0.7590 1.6757 0.7682 0.7586 0.7761 1.6493 0.7698 1.6693 0.7947 1.6901 0.7593 1.6477 0.8053 0.7980 1.7064 0.7942 0.7574 1.6360 0.7996 0.8037 0.7606 1.7161 0.7865 0.7567 0.7773 0.8019 0.7597 1.6938 0.7590 1.6757 0.7682 0.7586 0.7761 1.6493 0.7698 1.6693 0.7947 1.6901 0.7593 1.6477 0.8053 0.7980 1.7064 0.7942 0.7574 1.6360 0.7996 0.8037 0.7606 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6962 0.7558 0.1358 0.1005 0.5520 0.2258 0.6808 0.1208 0.7610 0.7603 0.7602 0.1610 0.5273 0.5318 0.2385 0.2443 0.7705 0.1695 0.6503 0.7604 0.1400 0.7610 0.1559 0.6333 0.6343 0.6555 0.7550 0.6985 0.6472 0 1 0 2 0 22 0 25 3 8 3 14 4 12 4 21 5 16 6 7 6 10 6 20 8 9 8 11 9 18 11 24 12 13 12 19 14 15 14 27 15 21 16 17 16 26 18 19 18 20 21 22 21 23 24 25 24 26 -0.010107443 -686.971960294471 -1.32505 0.09934 -1.22571 -1.73905 -0.05733 -1.79638 -0.34131 0.41840 0.07709 2.17608 5.53115 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 27 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 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 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-.9018,-1.5664,-1.0424;-1.1946,-.684,-.7621;-1.6615,-1.9599,-1.4839;1.7852,.3903,.4676;.53,1.0902,-2.7373;-1.2646,-3.4325,3.6393;-2.3168,3.2516,.9395;-2.8854,3.6197,.2552;1.008,.4097,1.1368;.1922,.7957,.6177;-2.9312,2.8559,1.5654;.7775,-.5828,1.3363;.1409,1.9695,-2.5655;.894,2.5183,-2.3236;2.8528,.2838,-.6201;2.3375,-.0773,-1.3764;-1.2264,-2.4727,3.5729;-.723,-2.2049,4.3492;-.953,1.2251,-.205;-.593,1.5743,-1.0562;-1.469,1.9575,.21;1.1834,-.5995,-2.5713;.4537,-1.063,-2.1088;1.4478,-1.1669,-3.3022;.4037,-2.0136,1.456;-.1381,-2.1187,.6549;-.2054,-2.162,2.2162;3.4484,-.4281,-.3617; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 595.7586621674 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.483e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.023 sec Total time needed 0.030 sec 1 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 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-.9018,-1.5664,-1.0424;-1.1946,-.684,-.7621;-1.6615,-1.9599,-1.4839;1.7852,.3903,.4676;.53,1.0902,-2.7373;-1.2646,-3.4325,3.6393;-2.3168,3.2516,.9395;-2.8854,3.6197,.2552;1.008,.4097,1.1368;.1922,.7957,.6177;-2.9312,2.8559,1.5654;.7775,-.5828,1.3363;.1409,1.9695,-2.5655;.894,2.5183,-2.3236;2.8528,.2838,-.6201;2.3375,-.0773,-1.3764;-1.2264,-2.4727,3.5729;-.723,-2.2049,4.3492;-.953,1.2251,-.205;-.593,1.5743,-1.0562;-1.469,1.9575,.21;1.1834,-.5995,-2.5713;.4537,-1.063,-2.1088;1.4478,-1.1669,-3.3022;.4037,-2.0136,1.456;-.1381,-2.1187,.6549;-.2054,-2.162,2.2162;3.4484,-.4281,-.3617; 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 2016 GEPOL Volume 1062.1799 GEPOL Surface-area 862.2899 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -687.03793438 595.75866217 -1282.79659655 -2120.46371176 837.66711521 -0.13899221 -1369.66490823 682.62697385 2.00646174 44.999906034211 44.999906034211 89.999812068422 -45.134766123381 -4.024547608235 -49.159313731615 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 -531.3545 -530.7045 -530.6350 -530.6210 -530.6050 -530.5752 -530.3729 -530.3697 -530.2861 -31.8524 -30.7976 -30.7108 -30.6975 -30.5472 -30.3921 -30.1939 -30.0930 -29.8598 -17.0265 -17.0015 -16.7286 -16.4179 -16.2964 -16.2444 -16.2032 -16.1897 -16.0524 -15.9130 -13.7266 -13.3447 -13.1003 -12.8025 -12.6288 -12.5646 -12.1806 -12.1097 -11.7401 -10.6420 -10.4799 -10.4701 -10.4540 -10.3943 -10.3409 -10.2637 -10.1591 2.7424 3.7113 3.8225 4.2474 4.7775 4.9129 5.8987 6.1962 6.1974 6.3587 7.2261 7.6503 8.1797 8.6097 8.9002 9.0889 9.5683 10.1004 10.3998 20.8086 21.0825 21.9504 22.6430 23.0062 23.1070 23.4568 23.7040 23.8218 24.3565 24.9951 25.3594 25.6723 25.9757 26.0903 26.3218 26.5182 26.6207 27.1678 27.3771 27.5969 27.9082 28.3860 28.7928 28.8470 29.5332 29.9404 30.6006 31.0562 31.3505 31.5278 31.6633 31.7327 31.9767 32.3515 32.5719 32.9615 33.3141 34.2247 34.3987 35.5482 36.7185 37.1789 38.1942 38.4948 38.9655 46.1656 46.7140 46.7908 47.3272 47.5982 47.7176 47.9059 47.9436 48.0187 48.1301 48.1530 48.2152 48.2514 48.2923 48.3179 48.3325 48.4023 48.4224 48.4726 48.6911 48.8453 48.8993 48.9724 49.3859 49.5490 49.8451 51.2933 51.9044 52.4969 53.1701 53.3605 53.5565 53.6636 54.1536 55.2342 64.9543 65.0323 66.4307 67.6202 68.3662 69.1935 69.4045 71.8788 72.3217 72.4372 72.5660 73.1446 73.4437 73.8812 74.6514 74.9318 76.0342 78.3192 78.9978 686.5279 687.9915 688.5145 691.1907 691.8450 694.4982 695.1254 696.3102 698.6497 1.0000000 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 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 H -0.874065 0.472376 0.478605 0.500460 0.466392 0.473913 -0.865374 0.474475 -0.908421 0.506334 0.474826 0.500575 -0.901812 0.463600 -0.899881 0.477093 -0.866337 0.474086 -0.941946 0.469810 0.478849 -0.888512 0.474929 0.478247 -0.929089 0.464736 0.472102 0.474027 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 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 H 8.8741 0.5276 0.5214 0.4995 0.5336 0.5261 8.8654 0.5255 8.9084 0.4937 0.5252 0.4994 8.9018 0.5364 8.8999 0.5229 8.8663 0.5259 8.9419 0.5302 0.5212 8.8885 0.5251 0.5218 8.9291 0.5353 0.5279 0.5260 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 1.0000 -0.8741 0.4724 0.4786 0.5005 0.4664 0.4739 -0.8654 0.4745 -0.9084 0.5063 0.4748 0.5006 -0.9018 0.4636 -0.8999 0.4771 -0.8663 0.4741 -0.9419 0.4698 0.4788 -0.8885 0.4749 0.4782 -0.9291 0.4647 0.4721 0.4740 1.7160 0.7866 0.7567 0.7773 0.8019 0.7596 1.6938 0.7592 1.6753 0.7682 0.7586 0.7761 1.6493 0.7698 1.6694 0.7947 1.6901 0.7593 1.6481 0.8053 0.7981 1.7064 0.7942 0.7574 1.6362 0.7996 0.8037 0.7606 1.7160 0.7866 0.7567 0.7773 0.8019 0.7596 1.6938 0.7592 1.6753 0.7682 0.7586 0.7761 1.6493 0.7698 1.6694 0.7947 1.6901 0.7593 1.6481 0.8053 0.7981 1.7064 0.7942 0.7574 1.6362 0.7996 0.8037 0.7606 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.6959 0.7558 0.1359 0.1005 0.5518 0.2260 0.6809 0.1207 0.7609 0.7604 0.7602 0.1610 0.5273 0.5317 0.2385 0.2446 0.7705 0.1694 0.6502 0.7605 0.1402 0.7610 0.1560 0.6333 0.6344 0.6554 0.7550 0.6985 0.6471 0 1 0 2 0 22 0 25 3 8 3 14 4 12 4 21 5 16 6 7 6 10 6 20 8 9 8 11 9 18 11 24 12 13 12 19 14 15 14 27 15 21 16 17 16 26 18 19 18 20 21 22 21 23 24 25 24 26 -0.010108697 -686.971976239147 -1.32561 0.09909 -1.22652 -1.74330 -0.05780 -1.80110 -0.34184 0.41844 0.07660 2.18041 5.54216 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 27 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 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 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-.9018,-1.5664,-1.0424;-1.1946,-.684,-.7621;-1.6615,-1.9599,-1.4839;1.7852,.3903,.4676;.53,1.0902,-2.7373;-1.2646,-3.4325,3.6393;-2.3168,3.2516,.9395;-2.8854,3.6197,.2552;1.008,.4097,1.1368;.1922,.7957,.6177;-2.9312,2.8559,1.5654;.7775,-.5828,1.3363;.1409,1.9695,-2.5655;.894,2.5183,-2.3236;2.8528,.2838,-.6201;2.3375,-.0773,-1.3764;-1.2264,-2.4727,3.5729;-.723,-2.2049,4.3492;-.953,1.2251,-.205;-.593,1.5743,-1.0562;-1.469,1.9575,.21;1.1834,-.5995,-2.5713;.4537,-1.063,-2.1088;1.4478,-1.1669,-3.3022;.4037,-2.0136,1.456;-.1381,-2.1187,.6549;-.2054,-2.162,2.2162;3.4484,-.4281,-.3617; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 595.7586621674 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.483e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.027 sec Total time needed 0.094 sec 1 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 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-.9018,-1.5664,-1.0424;-1.1946,-.684,-.7621;-1.6615,-1.9599,-1.4839;1.7852,.3903,.4676;.53,1.0902,-2.7373;-1.2646,-3.4325,3.6393;-2.3168,3.2516,.9395;-2.8854,3.6197,.2552;1.008,.4097,1.1368;.1922,.7957,.6177;-2.9312,2.8559,1.5654;.7775,-.5828,1.3363;.1409,1.9695,-2.5655;.894,2.5183,-2.3236;2.8528,.2838,-.6201;2.3375,-.0773,-1.3764;-1.2264,-2.4727,3.5729;-.723,-2.2049,4.3492;-.953,1.2251,-.205;-.593,1.5743,-1.0562;-1.469,1.9575,.21;1.1834,-.5995,-2.5713;.4537,-1.063,-2.1088;1.4478,-1.1669,-3.3022;.4037,-2.0136,1.456;-.1381,-2.1187,.6549;-.2054,-2.162,2.2162;3.4484,-.4281,-.3617; 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 2016 GEPOL Volume 1062.1799 GEPOL Surface-area 862.2899 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -687.03795717 595.75866217 -1282.79661934 -2120.46505863 837.66843929 -0.13899220 -1369.66645444 682.62849727 2.00645953 44.999906035105 44.999906035105 89.999812070210 -45.134808439158 -4.024549172043 -49.159357611200 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 -531.3547 -530.7048 -530.6412 -530.6213 -530.6059 -530.5774 -530.3743 -530.3723 -530.2854 -31.8525 -30.7979 -30.7125 -30.6985 -30.5478 -30.3927 -30.1947 -30.0936 -29.8603 -17.0266 -17.0016 -16.7289 -16.4184 -16.2972 -16.2454 -16.2045 -16.1903 -16.0528 -15.9130 -13.7272 -13.3450 -13.1009 -12.8036 -12.6292 -12.5648 -12.1816 -12.1101 -11.7404 -10.6424 -10.4803 -10.4717 -10.4543 -10.3950 -10.3416 -10.2643 -10.1591 2.7422 3.7110 3.8216 4.2473 4.7774 4.9127 5.8985 6.1951 6.1972 6.3583 7.2259 7.6501 8.1796 8.6094 8.8998 9.0884 9.5679 10.1000 10.3994 20.8085 21.0823 21.9503 22.6426 23.0057 23.1068 23.4567 23.7038 23.8216 24.3561 24.9948 25.3591 25.6718 25.9747 26.0897 26.3213 26.5177 26.6206 27.1670 27.3768 27.5964 27.9080 28.3858 28.7925 28.8468 29.5329 29.9398 30.6003 31.0559 31.3499 31.5269 31.6619 31.7322 31.9759 32.3511 32.5714 32.9614 33.3138 34.2244 34.3983 35.5479 36.7179 37.1784 38.1935 38.4944 38.9653 46.1652 46.7139 46.7907 47.3270 47.5968 47.7171 47.9056 47.9433 48.0182 48.1295 48.1527 48.2146 48.2509 48.2907 48.3176 48.3322 48.4020 48.4219 48.4721 48.6909 48.8438 48.8990 48.9722 49.3854 49.5490 49.8448 51.2929 51.9039 52.4965 53.1697 53.3599 53.5560 53.6632 54.1534 55.2338 64.9541 65.0305 66.4305 67.6203 68.3657 69.1928 69.4042 71.8783 72.3211 72.4367 72.5650 73.1442 73.4436 73.8809 74.6510 74.9310 76.0336 78.3190 78.9976 686.5265 687.9907 688.5110 691.1890 691.8448 694.4975 695.1237 696.3088 698.6490 1.0000000 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 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 H -0.874071 0.472384 0.478606 0.500463 0.466388 0.473913 -0.865446 0.474507 -0.908417 0.506332 0.474849 0.500579 -0.901799 0.463597 -0.899910 0.477104 -0.866338 0.474094 -0.941960 0.469817 0.478868 -0.888524 0.474933 0.478252 -0.929123 0.464752 0.472110 0.474039 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 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 H 8.8741 0.5276 0.5214 0.4995 0.5336 0.5261 8.8654 0.5255 8.9084 0.4937 0.5252 0.4994 8.9018 0.5364 8.8999 0.5229 8.8663 0.5259 8.9420 0.5302 0.5211 8.8885 0.5251 0.5217 8.9291 0.5352 0.5279 0.5260 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 1.0000 -0.8741 0.4724 0.4786 0.5005 0.4664 0.4739 -0.8654 0.4745 -0.9084 0.5063 0.4748 0.5006 -0.9018 0.4636 -0.8999 0.4771 -0.8663 0.4741 -0.9420 0.4698 0.4789 -0.8885 0.4749 0.4783 -0.9291 0.4648 0.4721 0.4740 1.7160 0.7866 0.7567 0.7773 0.8019 0.7596 1.6937 0.7591 1.6753 0.7682 0.7586 0.7761 1.6494 0.7698 1.6694 0.7947 1.6901 0.7593 1.6481 0.8053 0.7981 1.7064 0.7942 0.7574 1.6362 0.7996 0.8037 0.7606 1.7160 0.7866 0.7567 0.7773 0.8019 0.7596 1.6937 0.7591 1.6753 0.7682 0.7586 0.7761 1.6494 0.7698 1.6694 0.7947 1.6901 0.7593 1.6481 0.8053 0.7981 1.7064 0.7942 0.7574 1.6362 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