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:.1664,1.2935,-4.1155;.2642,2.2404,-4.2594;-.5245,1.0304,-4.7317;1.4692,1.3841,-.0087;-1.6453,-1.478,1.9918;.5278,-1.8159,-.167;.0108,-1.1494,2.6803;.5867,-1.4585,1.947;.6148,1.9408,.0566;.2118,1.7759,.9865;.3819,-1.5092,3.4921;-.0537,1.5645,-.6743;-2.4239,-1.5341,1.4054;-2.8115,-.6534,1.4349;2.6955,.4667,-.0926;2.2975,-.4242,.0327;1.3407,-1.8197,.3912;1.7246,-2.6984,.3005;-.3787,1.4932,2.3542;-.1988,.5418,2.5448;.1255,1.9868,3.0112;-1.0293,-1.5642,-.8824;-1.6187,-1.591,-.0862;-1.3529,-2.2464,-1.4802;-.9432,1.0412,-1.6419;-.5373,1.1175,-2.5361;-1.0125,.0784,-1.4508;3.0217,.4754,-.9984; 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 611.4657563114 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 2.316e-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 0.017 sec Total time needed 0.038 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:.1664,1.2935,-4.1155;.2642,2.2404,-4.2594;-.5245,1.0304,-4.7317;1.4692,1.3841,-.0087;-1.6453,-1.478,1.9918;.5278,-1.8159,-.167;.0108,-1.1494,2.6803;.5867,-1.4585,1.947;.6148,1.9408,.0566;.2118,1.7759,.9865;.3819,-1.5092,3.4921;-.0537,1.5645,-.6743;-2.4239,-1.5341,1.4054;-2.8115,-.6534,1.4349;2.6955,.4667,-.0926;2.2975,-.4242,.0327;1.3407,-1.8197,.3912;1.7246,-2.6984,.3005;-.3787,1.4932,2.3542;-.1988,.5418,2.5448;.1255,1.9868,3.0112;-1.0293,-1.5642,-.8824;-1.6187,-1.591,-.0862;-1.3529,-2.2464,-1.4802;-.9432,1.0412,-1.6419;-.5373,1.1175,-2.5361;-1.0125,.0784,-1.4508;3.0217,.4754,-.9984; 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 2009 GEPOL Volume 1051.3461 GEPOL Surface-area 844.3037 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -687.04523579 611.46575631 -1298.51099211 -2151.46754019 852.95654809 -0.13862240 -1369.68102534 682.63578955 2.00645944 45.000041618299 45.000041618299 90.000083236597 -45.139317452639 -4.028587968084 -49.167905420722 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 -531.2598 -530.6447 -530.6073 -530.6029 -530.5820 -530.5282 -530.5247 -530.3346 -530.3072 -31.7639 -30.8833 -30.7039 -30.6353 -30.5297 -30.2806 -30.2209 -30.0576 -29.8896 -17.0458 -16.9964 -16.7520 -16.4543 -16.3673 -16.3142 -16.2097 -16.1819 -16.1530 -15.9807 -13.6696 -13.4185 -13.1821 -12.7803 -12.6310 -12.3096 -12.2972 -12.0338 -11.6846 -10.6239 -10.5228 -10.4491 -10.4203 -10.3963 -10.3392 -10.2229 -10.2075 2.7162 3.7268 4.1195 4.2624 4.6526 5.0567 5.3696 6.1997 6.2391 7.3274 7.5856 8.0698 8.4437 8.7998 9.1640 9.3147 9.7509 10.1280 10.6315 20.9537 21.4169 21.9051 22.6211 22.9492 23.3209 23.4568 23.6755 23.8348 24.2869 24.5338 25.0028 25.6109 25.6744 25.8936 26.1426 26.4439 26.7655 27.1799 27.3823 27.6366 27.7764 28.3873 28.8903 29.2090 29.8843 30.6177 30.8728 31.1472 31.3676 31.5336 31.7839 32.0424 32.3571 32.6540 32.9770 33.2897 33.5384 34.0770 34.2283 34.9208 35.4381 37.3582 37.9407 38.9761 39.9310 46.2106 46.8081 46.9430 47.2346 47.6880 47.8553 47.9525 47.9997 48.0349 48.0871 48.1164 48.1859 48.2111 48.2750 48.3116 48.3498 48.3833 48.4188 48.4905 48.6162 48.7253 48.9299 49.0053 49.6837 49.8600 50.0038 51.3451 51.8112 52.5266 53.1162 53.4069 53.5154 53.8763 54.2785 54.5784 64.9861 67.3458 67.9912 69.0400 69.0899 69.6809 69.9117 71.5296 72.4880 72.4998 73.3296 73.7493 73.7972 74.4015 74.8848 75.2052 75.6903 78.3914 79.8707 686.3564 688.2670 690.0766 691.7159 693.3970 694.9338 695.6344 696.3148 698.6128 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 -0.866843 0.473860 0.473581 0.497993 0.467571 0.481209 -0.891002 0.478045 -0.916097 0.503210 0.478487 0.506362 -0.900859 0.465098 -0.901459 0.478409 -0.890055 0.478412 -0.905043 0.479287 0.473677 -0.893002 0.476655 0.476978 -0.943950 0.471312 0.475090 0.473072 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 8.8668 0.5261 0.5264 0.5020 0.5324 0.5188 8.8910 0.5220 8.9161 0.4968 0.5215 0.4936 8.9009 0.5349 8.9015 0.5216 8.8901 0.5216 8.9050 0.5207 0.5263 8.8930 0.5233 0.5230 8.9440 0.5287 0.5249 0.5269 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 -0.8668 0.4739 0.4736 0.4980 0.4676 0.4812 -0.8910 0.4780 -0.9161 0.5032 0.4785 0.5064 -0.9009 0.4651 -0.9015 0.4784 -0.8901 0.4784 -0.9050 0.4793 0.4737 -0.8930 0.4767 0.4770 -0.9440 0.4713 0.4751 0.4731 1.6886 0.7596 0.7600 0.7815 0.8010 0.7883 1.7051 0.7911 1.6598 0.7740 0.7573 0.7659 1.6521 0.7686 1.6667 0.7926 1.7102 0.7569 1.6616 0.7932 0.7609 1.7070 0.7963 0.7579 1.6208 0.8041 0.7975 0.7615 1.6886 0.7596 0.7600 0.7815 0.8010 0.7883 1.7051 0.7911 1.6598 0.7740 0.7573 0.7659 1.6521 0.7686 1.6667 0.7926 1.7102 0.7569 1.6616 0.7932 0.7609 1.7070 0.7963 0.7579 1.6208 0.8041 0.7975 0.7615 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7612 0.7613 0.1543 0.5544 0.2246 0.1195 0.6807 0.6368 0.1478 0.6471 0.7546 0.1478 0.1406 0.5465 0.4958 0.2270 0.2694 0.7688 0.1731 0.6497 0.7613 0.1405 0.7550 0.6409 0.7606 0.6211 0.7561 0.1428 0.6486 0.6520 0 1 0 2 0 25 3 8 3 14 4 6 4 12 5 16 5 21 6 7 6 10 6 19 7 16 8 9 8 11 9 18 11 24 12 13 12 22 14 15 14 27 15 16 16 17 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010394773 -686.977596519020 0.61487 0.32392 0.93879 -1.68280 0.37063 -1.31217 -0.81010 -0.09319 -0.90329 1.84907 4.69996 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:.1654,1.293,-4.1113;.2635,2.2397,-4.257;-.5231,1.0295,-4.7305;1.47,1.3827,-.0083;-1.6462,-1.4762,1.9883;.5315,-1.815,-.1666;.0097,-1.1493,2.6805;.5877,-1.4565,1.9482;.6153,1.9399,.055;.2114,1.7756,.9846;.3785,-1.5117,3.4925;-.054,1.5643,-.6761;-2.4262,-1.5345,1.4038;-2.812,-.6529,1.4332;2.6979,.4679,-.0931;2.3024,-.4232,.0427;1.343,-1.819,.3929;1.7271,-2.6974,.3024;-.3762,1.4954,2.3543;-.2041,.5427,2.5424;.1352,1.9823,3.0097;-1.027,-1.5638,-.8827;-1.6177,-1.592,-.0875;-1.3495,-2.2452,-1.482;-.9477,1.0425,-1.6412;-.5409,1.1187,-2.5351;-1.0161,.0797,-1.4507;3.0111,.471,-1.0041; 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 611.4246762678 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 2.319e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.077 sec Total time needed 0.092 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:.1654,1.293,-4.1113;.2635,2.2397,-4.257;-.5231,1.0295,-4.7305;1.47,1.3827,-.0083;-1.6462,-1.4762,1.9883;.5315,-1.815,-.1666;.0097,-1.1493,2.6805;.5877,-1.4565,1.9482;.6153,1.9399,.055;.2114,1.7756,.9846;.3785,-1.5117,3.4925;-.054,1.5643,-.6761;-2.4262,-1.5345,1.4038;-2.812,-.6529,1.4332;2.6979,.4679,-.0931;2.3024,-.4232,.0427;1.343,-1.819,.3929;1.7271,-2.6974,.3024;-.3762,1.4954,2.3543;-.2041,.5427,2.5424;.1352,1.9823,3.0097;-1.027,-1.5638,-.8827;-1.6177,-1.592,-.0875;-1.3495,-2.2452,-1.482;-.9477,1.0425,-1.6412;-.5409,1.1187,-2.5351;-1.0161,.0797,-1.4507;3.0111,.471,-1.0041; 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 2009 GEPOL Volume 1051.3290 GEPOL Surface-area 844.2960 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -687.04524979 611.42467627 -1298.46992606 -2151.36878847 852.89886241 -0.13885330 -1369.67900494 682.63375515 2.00646246 45.000039254847 45.000039254847 90.000078509695 -45.139023845014 -4.028520761687 -49.167544606701 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 -531.2560 -530.6463 -530.6094 -530.6017 -530.5825 -530.5314 -530.5300 -530.3342 -530.3063 -31.7592 -30.8832 -30.7059 -30.6372 -30.5294 -30.2814 -30.2255 -30.0571 -29.8908 -17.0380 -16.9940 -16.7509 -16.4544 -16.3623 -16.3130 -16.2060 -16.1816 -16.1514 -15.9722 -13.6691 -13.4212 -13.1872 -12.7874 -12.6332 -12.3115 -12.3006 -12.0349 -11.6883 -10.6266 -10.5231 -10.4480 -10.4193 -10.3967 -10.3381 -10.2233 -10.2073 2.7133 3.7254 4.1180 4.2616 4.6518 5.0578 5.3693 6.1971 6.2414 7.3239 7.5847 8.0670 8.4439 8.8003 9.1629 9.3053 9.7502 10.1249 10.6258 20.9582 21.4152 21.9065 22.6205 22.9395 23.3144 23.4572 23.6733 23.8351 24.2884 24.5366 25.0069 25.6135 25.6763 25.8941 26.1313 26.4381 26.7707 27.1790 27.3896 27.6467 27.7806 28.4021 28.8893 29.2135 29.8811 30.6195 30.8782 31.1462 31.3782 31.5357 31.7816 32.0404 32.3506 32.6470 32.9654 33.2863 33.5171 34.0967 34.2345 34.9562 35.4264 37.3519 37.9463 38.9871 39.9415 46.2101 46.8151 46.9430 47.2335 47.6859 47.8554 47.9474 47.9970 48.0319 48.0857 48.1110 48.1836 48.2103 48.2733 48.3128 48.3498 48.3780 48.4182 48.4896 48.6192 48.7237 48.9281 49.0051 49.6719 49.8554 50.0040 51.3358 51.8004 52.5272 53.1146 53.4125 53.5171 53.8822 54.2945 54.5852 64.9830 67.3488 67.9712 69.0156 69.0632 69.6752 69.9095 71.5295 72.4780 72.4988 73.3411 73.7392 73.7845 74.4082 74.9041 75.2246 75.6902 78.3799 79.8439 686.3560 688.2695 690.0797 691.7204 693.3953 694.9259 695.6217 696.3169 698.6155 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 -0.866737 0.473882 0.473619 0.497909 0.467441 0.481148 -0.891093 0.478041 -0.916167 0.503215 0.478489 0.506277 -0.900764 0.465012 -0.901217 0.478429 -0.890034 0.478447 -0.905003 0.479295 0.473735 -0.892908 0.476518 0.476937 -0.943890 0.471382 0.474943 0.473094 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 8.8667 0.5261 0.5264 0.5021 0.5326 0.5189 8.8911 0.5220 8.9162 0.4968 0.5215 0.4937 8.9008 0.5350 8.9012 0.5216 8.8900 0.5216 8.9050 0.5207 0.5263 8.8929 0.5235 0.5231 8.9439 0.5286 0.5251 0.5269 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 -0.8667 0.4739 0.4736 0.4979 0.4674 0.4811 -0.8911 0.4780 -0.9162 0.5032 0.4785 0.5063 -0.9008 0.4650 -0.9012 0.4784 -0.8900 0.4784 -0.9050 0.4793 0.4737 -0.8929 0.4765 0.4769 -0.9439 0.4714 0.4749 0.4731 1.6888 0.7596 0.7599 0.7816 0.8011 0.7884 1.7048 0.7910 1.6597 0.7739 0.7574 0.7660 1.6522 0.7686 1.6674 0.7926 1.7102 0.7569 1.6617 0.7933 0.7608 1.7070 0.7965 0.7580 1.6211 0.8040 0.7977 0.7615 1.6888 0.7596 0.7599 0.7816 0.8011 0.7884 1.7048 0.7910 1.6597 0.7739 0.7574 0.7660 1.6522 0.7686 1.6674 0.7926 1.7102 0.7569 1.6617 0.7933 0.7608 1.7070 0.7965 0.7580 1.6211 0.8040 0.7977 0.7615 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7612 0.7613 0.1546 0.5541 0.2250 0.1194 0.6808 0.6371 0.1475 0.6473 0.7546 0.1475 0.1403 0.5467 0.4956 0.2268 0.2697 0.7690 0.1729 0.6498 0.7613 0.1404 0.7550 0.6413 0.7606 0.6215 0.7562 0.1428 0.6483 0.6522 0 1 0 2 0 25 3 8 3 14 4 6 4 12 5 16 5 21 6 7 6 10 6 19 7 16 8 9 8 11 9 18 11 24 12 13 12 22 14 15 14 27 15 16 16 17 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010395935 -686.977625140399 0.61206 0.32610 0.93816 -1.69342 0.37049 -1.32293 -0.81712 -0.09540 -0.91252 1.86091 4.73006 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:.1636,1.2914,-4.1037;.2614,2.2381,-4.2509;-.523,1.028,-4.7255;1.4705,1.3795,-.015;-1.6502,-1.4744,1.9847;.5383,-1.8164,-.162;.0056,-1.1502,2.682;.5842,-1.4592,1.9513;.6163,1.9384,.05;.2169,1.7757,.9819;.3706,-1.5155,3.4945;-.0599,1.5649,-.6762;-2.4294,-1.5343,1.399;-2.8127,-.6514,1.4293;2.6997,.4673,-.09;2.3008,-.4228,.0431;1.3483,-1.8188,.3988;1.7342,-2.6962,.3086;-.3708,1.4972,2.3523;-.2011,.5443,2.5365;.1475,1.9785,3.0055;-1.0208,-1.5632,-.8844;-1.6149,-1.5909,-.092;-1.3426,-2.2434,-1.4854;-.9573,1.0457,-1.6402;-.5476,1.1216,-2.5333;-1.0231,.0826,-1.4505;3.0045,.4716,-1.0044; 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 611.4278342029 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 2.322e-02 Time for diagonalization 0.005 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 0.018 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:.1636,1.2914,-4.1037;.2614,2.2381,-4.2509;-.523,1.028,-4.7255;1.4705,1.3795,-.015;-1.6502,-1.4744,1.9847;.5383,-1.8164,-.162;.0056,-1.1502,2.682;.5842,-1.4592,1.9513;.6163,1.9384,.05;.2169,1.7757,.9819;.3706,-1.5155,3.4945;-.0599,1.5649,-.6762;-2.4294,-1.5343,1.399;-2.8127,-.6514,1.4293;2.6997,.4673,-.09;2.3008,-.4228,.0431;1.3483,-1.8188,.3988;1.7342,-2.6962,.3086;-.3708,1.4972,2.3523;-.2011,.5443,2.5365;.1475,1.9785,3.0055;-1.0208,-1.5632,-.8844;-1.6149,-1.5909,-.092;-1.3426,-2.2434,-1.4854;-.9573,1.0457,-1.6402;-.5476,1.1216,-2.5333;-1.0231,.0826,-1.4505;3.0045,.4716,-1.0044; 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 2009 GEPOL Volume 1051.3454 GEPOL Surface-area 844.3139 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -687.04526755 611.42783420 -1298.47310175 -2151.35434598 852.88124422 -0.13926399 -1369.67933702 682.63406947 2.00646202 45.000041163314 45.000041163314 90.000082326629 -45.138847923600 -4.028462994882 -49.167310918482 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 -531.2557 -530.6521 -530.6151 -530.5995 -530.5820 -530.5355 -530.5323 -530.3353 -530.3054 -31.7558 -30.8845 -30.7100 -30.6439 -30.5316 -30.2847 -30.2314 -30.0580 -29.8927 -17.0247 -16.9941 -16.7512 -16.4528 -16.3589 -16.3089 -16.2011 -16.1793 -16.1450 -15.9574 -13.6672 -13.4220 -13.1926 -12.7963 -12.6376 -12.3178 -12.3120 -12.0416 -11.6967 -10.6268 -10.5217 -10.4530 -10.4211 -10.3983 -10.3401 -10.2238 -10.2069 2.7110 3.7241 4.1185 4.2607 4.6497 5.0578 5.3682 6.1928 6.2422 7.3236 7.5823 8.0670 8.4444 8.8006 9.1618 9.2963 9.7477 10.1244 10.6160 20.9609 21.4241 21.9095 22.6158 22.9268 23.3022 23.4591 23.6713 23.8301 24.2939 24.5380 25.0105 25.6239 25.6791 25.9008 26.1396 26.4423 26.7745 27.1963 27.4052 27.6602 27.7909 28.4100 28.9001 29.2288 29.8902 30.6351 30.8722 31.1302 31.3936 31.5422 31.7861 32.0459 32.3422 32.6378 32.9583 33.2750 33.5004 34.0970 34.2279 34.9691 35.4249 37.3498 37.9627 39.0066 39.9405 46.2178 46.8240 46.9407 47.2287 47.6771 47.8488 47.9348 47.9892 48.0259 48.0832 48.1091 48.1820 48.2088 48.2715 48.3120 48.3485 48.3763 48.4153 48.4899 48.6242 48.7259 48.9246 49.0044 49.6520 49.8513 50.0025 51.3251 51.7710 52.5365 53.1230 53.4030 53.5146 53.8750 54.2984 54.5844 64.9766 67.3464 67.9712 69.0181 69.0568 69.6743 69.9021 71.5137 72.4644 72.5008 73.3391 73.7482 73.7805 74.4045 74.8725 75.2351 75.6788 78.3690 79.8054 686.3563 688.2696 690.0929 691.7179 693.3977 694.9483 695.6182 696.3268 698.6166 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 -0.866538 0.473956 0.473692 0.497758 0.467178 0.481127 -0.891071 0.477944 -0.916374 0.503094 0.478429 0.506184 -0.900650 0.464852 -0.900974 0.478461 -0.889690 0.478602 -0.904668 0.479152 0.473727 -0.892732 0.476337 0.476846 -0.943778 0.471455 0.474657 0.473022 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 8.8665 0.5260 0.5263 0.5022 0.5328 0.5189 8.8911 0.5221 8.9164 0.4969 0.5216 0.4938 8.9007 0.5351 8.9010 0.5215 8.8897 0.5214 8.9047 0.5208 0.5263 8.8927 0.5237 0.5232 8.9438 0.5285 0.5253 0.5270 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 -0.8665 0.4740 0.4737 0.4978 0.4672 0.4811 -0.8911 0.4779 -0.9164 0.5031 0.4784 0.5062 -0.9007 0.4649 -0.9010 0.4785 -0.8897 0.4786 -0.9047 0.4792 0.4737 -0.8927 0.4763 0.4768 -0.9438 0.4715 0.4747 0.4730 1.6893 0.7595 0.7598 0.7817 0.8013 0.7884 1.7047 0.7911 1.6592 0.7740 0.7574 0.7661 1.6523 0.7687 1.6680 0.7926 1.7108 0.7568 1.6622 0.7935 0.7608 1.7071 0.7966 0.7580 1.6214 0.8039 0.7980 0.7615 1.6893 0.7595 0.7598 0.7817 0.8013 0.7884 1.7047 0.7911 1.6592 0.7740 0.7574 0.7661 1.6523 0.7687 1.6680 0.7926 1.7108 0.7568 1.6622 0.7935 0.7608 1.7071 0.7966 0.7580 1.6214 0.8039 0.7980 0.7615 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.7611 0.7612 0.1551 0.5534 0.2259 0.1194 0.6812 0.6377 0.1470 0.6476 0.7547 0.1471 0.1401 0.5469 0.4954 0.2267 0.2701 0.7692 0.1724 0.6494 0.7614 0.1409 0.7549 0.6419 0.7607 0.6222 0.7563 0.1427 0.6477 0.6526 0 1 0 2 0 25 3 8 3 14 4 6 4 12 5 16 5 21 6 7 6 10 6 19 7 16 8 9 8 11 9 18 11 24 12 13 12 22 14 15 14 27 15 16 16 17 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010397510 -686.977653150464 0.60980 0.33055 0.94036 -1.69688 0.36947 -1.32741 -0.83188 -0.09900 -0.93088 1.87425 4.76397 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:.1614,1.2903,-4.0961;.2592,2.2369,-4.244;-.5234,1.0268,-4.7198;1.4716,1.3788,-.014;-1.6549,-1.475,1.9816;.546,-1.8158,-.1591;-.0003,-1.1525,2.6829;.5816,-1.4604,1.9547;.6166,1.9378,.0452;.2137,1.7759,.9754;.3617,-1.5185,3.4963;-.0577,1.5642,-.6825;-2.4323,-1.5334,1.3934;-2.8128,-.6492,1.4237;2.6994,.4676,-.0911;2.3043,-.4235,.0487;1.3538,-1.8186,.4046;1.7406,-2.6958,.3146;-.364,1.4988,2.3512;-.1992,.5454,2.5358;.1622,1.9769,3.0011;-1.0145,-1.5622,-.8867;-1.6101,-1.5917,-.0959;-1.335,-2.2416,-1.4893;-.9667,1.0495,-1.638;-.5596,1.1245,-2.5327;-1.0306,.0863,-1.4484;2.9979,.467,-1.0075; 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 611.4379890591 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 2.320e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.018 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:.1614,1.2903,-4.0961;.2592,2.2369,-4.244;-.5234,1.0268,-4.7198;1.4716,1.3788,-.014;-1.6549,-1.475,1.9816;.546,-1.8158,-.1591;-.0003,-1.1525,2.6829;.5816,-1.4604,1.9547;.6166,1.9378,.0452;.2137,1.7759,.9754;.3617,-1.5185,3.4963;-.0577,1.5642,-.6825;-2.4323,-1.5334,1.3934;-2.8128,-.6492,1.4237;2.6994,.4676,-.0911;2.3043,-.4235,.0487;1.3538,-1.8186,.4046;1.7406,-2.6958,.3146;-.364,1.4988,2.3512;-.1992,.5454,2.5358;.1622,1.9769,3.0011;-1.0145,-1.5622,-.8867;-1.6101,-1.5917,-.0959;-1.335,-2.2416,-1.4893;-.9667,1.0495,-1.638;-.5596,1.1245,-2.5327;-1.0306,.0863,-1.4484;2.9979,.467,-1.0075; 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 2012 GEPOL Volume 1051.3778 GEPOL Surface-area 844.3815 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -687.04527270 611.43798906 -1298.48326176 -2151.36922451 852.88596275 -0.13943179 -1369.67998016 682.63470746 2.00646109 45.000042905601 45.000042905601 90.000085811201 -45.138727441627 -4.028409218449 -49.167136660076 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 -531.2542 -530.6573 -530.6195 -530.5987 -530.5816 -530.5394 -530.5319 -530.3334 -530.3045 -31.7555 -30.8844 -30.7127 -30.6453 -30.5338 -30.2849 -30.2315 -30.0581 -29.8935 -17.0178 -16.9985 -16.7498 -16.4475 -16.3567 -16.3033 -16.1996 -16.1770 -16.1403 -15.9507 -13.6663 -13.4258 -13.1947 -12.8010 -12.6408 -12.3217 -12.3153 -12.0463 -11.7006 -10.6267 -10.5193 -10.4527 -10.4213 -10.3985 -10.3409 -10.2247 -10.2066 2.7087 3.7233 4.1178 4.2593 4.6484 5.0569 5.3678 6.1913 6.2466 7.3208 7.5816 8.0652 8.4400 8.7967 9.1558 9.2822 9.7442 10.1266 10.6181 20.9582 21.4202 21.9099 22.6165 22.9199 23.3008 23.4636 23.6713 23.8320 24.2965 24.5371 25.0075 25.6299 25.6759 25.9000 26.1337 26.4431 26.7776 27.1959 27.4019 27.6684 27.8048 28.4264 28.9050 29.2387 29.8989 30.6456 30.8659 31.1181 31.3991 31.5491 31.7861 32.0384 32.3329 32.6354 32.9486 33.2744 33.4829 34.1072 34.2369 34.9901 35.4146 37.3338 37.9610 39.0079 39.9502 46.2175 46.8283 46.9386 47.2296 47.6698 47.8494 47.9354 47.9838 48.0215 48.0840 48.1075 48.1767 48.2064 48.2726 48.3096 48.3480 48.3754 48.4173 48.4890 48.6263 48.7175 48.9252 49.0087 49.6529 49.8544 50.0030 51.3145 51.7690 52.5390 53.1174 53.4061 53.5146 53.8704 54.3031 54.5765 64.9791 67.3373 67.9527 68.9876 69.0391 69.6619 69.8829 71.5155 72.4584 72.4948 73.3438 73.7250 73.7880 74.4023 74.8556 75.2173 75.6745 78.3881 79.7987 686.3550 688.2719 690.0956 691.7044 693.3954 694.9371 695.6015 696.3316 698.6259 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 -0.866400 0.474033 0.473773 0.497884 0.467052 0.481021 -0.890939 0.477855 -0.916489 0.503057 0.478337 0.505946 -0.900675 0.464707 -0.900989 0.478596 -0.889360 0.478761 -0.904454 0.478963 0.473712 -0.892609 0.476174 0.476765 -0.943607 0.471505 0.474384 0.472997 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 8.8664 0.5260 0.5262 0.5021 0.5329 0.5190 8.8909 0.5221 8.9165 0.4969 0.5217 0.4941 8.9007 0.5353 8.9010 0.5214 8.8894 0.5212 8.9045 0.5210 0.5263 8.8926 0.5238 0.5232 8.9436 0.5285 0.5256 0.5270 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 -0.8664 0.4740 0.4738 0.4979 0.4671 0.4810 -0.8909 0.4779 -0.9165 0.5031 0.4783 0.5059 -0.9007 0.4647 -0.9010 0.4786 -0.8894 0.4788 -0.9045 0.4790 0.4737 -0.8926 0.4762 0.4768 -0.9436 0.4715 0.4744 0.4730 1.6898 0.7594 0.7597 0.7815 0.8013 0.7885 1.7048 0.7911 1.6589 0.7740 0.7575 0.7664 1.6521 0.7688 1.6681 0.7924 1.7113 0.7566 1.6623 0.7937 0.7608 1.7072 0.7968 0.7581 1.6219 0.8038 0.7983 0.7614 1.6898 0.7594 0.7597 0.7815 0.8013 0.7885 1.7048 0.7911 1.6589 0.7740 0.7575 0.7664 1.6521 0.7688 1.6681 0.7924 1.7113 0.7566 1.6623 0.7937 0.7608 1.7072 0.7968 0.7581 1.6219 0.8038 0.7983 0.7614 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.7611 0.7611 0.1555 0.5529 0.2262 0.1194 0.6814 0.6384 0.1464 0.6480 0.7548 0.1468 0.1398 0.5475 0.4951 0.2262 0.2707 0.7694 0.1719 0.6490 0.7614 0.1412 0.7547 0.6426 0.7607 0.6228 0.7564 0.1427 0.6472 0.6530 0 1 0 2 0 25 3 8 3 14 4 6 4 12 5 16 5 21 6 7 6 10 6 19 7 16 8 9 8 11 9 18 11 24 12 13 12 22 14 15 14 27 15 16 16 17 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010397327 -686.977674448027 0.61436 0.33527 0.94963 -1.70653 0.36877 -1.33775 -0.83579 -0.10298 -0.93877 1.89015 4.80437 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:.1589,1.2901,-4.0931;.2572,2.2366,-4.2409;-.525,1.026,-4.7173;1.4692,1.3779,-.0223;-1.6566,-1.476,1.9785;.5504,-1.8161,-.1578;-.0045,-1.1536,2.6832;.5806,-1.4606,1.9571;.6156,1.9382,.0423;.2199,1.7775,.9755;.3549,-1.5195,3.4977;-.0653,1.5653,-.6793;-2.4336,-1.5331,1.3897;-2.8136,-.6487,1.418;2.6974,.4684,-.0947;2.3075,-.4238,.0546;1.3566,-1.8189,.4082;1.7446,-2.6958,.3186;-.3588,1.5009,2.3514;-.2022,.5459,2.5385;.1712,1.9765,3.0008;-1.0103,-1.5618,-.888;-1.6072,-1.5916,-.0984;-1.33,-2.241,-1.4913;-.9713,1.0507,-1.6374;-.5607,1.127,-2.5306;-1.0324,.0872,-1.4484;2.9967,.4606,-1.0104; 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 611.4302747446 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 2.317e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.044 sec Total time needed 0.062 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:.1589,1.2901,-4.0931;.2572,2.2366,-4.2409;-.525,1.026,-4.7173;1.4692,1.3779,-.0223;-1.6566,-1.476,1.9785;.5504,-1.8161,-.1578;-.0045,-1.1536,2.6832;.5806,-1.4606,1.9571;.6156,1.9382,.0423;.2199,1.7775,.9755;.3549,-1.5195,3.4977;-.0653,1.5653,-.6793;-2.4336,-1.5331,1.3897;-2.8136,-.6487,1.418;2.6974,.4684,-.0947;2.3075,-.4238,.0546;1.3566,-1.8189,.4082;1.7446,-2.6958,.3186;-.3588,1.5009,2.3514;-.2022,.5459,2.5385;.1712,1.9765,3.0008;-1.0103,-1.5618,-.888;-1.6072,-1.5916,-.0984;-1.33,-2.241,-1.4913;-.9713,1.0507,-1.6374;-.5607,1.127,-2.5306;-1.0324,.0872,-1.4484;2.9967,.4606,-1.0104; 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 2010 GEPOL Volume 1051.2904 GEPOL Surface-area 844.3282 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -687.04528080 611.43027474 -1298.47555555 -2151.35855350 852.88299795 -0.13939112 -1369.67993242 682.63465162 2.00646119 45.000041785957 45.000041785957 90.000083571915 -45.138709403988 -4.028398718498 -49.167108122486 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 -531.2523 -530.6589 -530.6209 -530.5999 -530.5818 -530.5381 -530.5315 -530.3300 -530.3043 -31.7570 -30.8836 -30.7136 -30.6428 -30.5346 -30.2834 -30.2287 -30.0575 -29.8930 -17.0180 -17.0024 -16.7485 -16.4435 -16.3575 -16.3020 -16.2043 -16.1764 -16.1392 -15.9551 -13.6666 -13.4269 -13.1957 -12.7981 -12.6409 -12.3196 -12.3110 -12.0479 -11.6999 -10.6273 -10.5198 -10.4506 -10.4209 -10.3992 -10.3405 -10.2230 -10.2049 2.7082 3.7241 4.1170 4.2588 4.6487 5.0561 5.3684 6.1923 6.2489 7.3197 7.5832 8.0647 8.4363 8.7955 9.1483 9.2757 9.7438 10.1320 10.6227 20.9524 21.4202 21.9055 22.6189 22.9210 23.3093 23.4641 23.6684 23.8277 24.3003 24.5461 25.0110 25.6268 25.6789 25.8924 26.1262 26.4405 26.7736 27.1917 27.4042 27.6711 27.7927 28.4313 28.8969 29.2430 29.9025 30.6552 30.8584 31.1161 31.4011 31.5445 31.7840 32.0247 32.3330 32.6296 32.9406 33.2754 33.4754 34.1193 34.2305 34.9988 35.4117 37.3322 37.9786 39.0052 39.9449 46.2214 46.8287 46.9349 47.2303 47.6713 47.8519 47.9376 47.9792 48.0202 48.0860 48.1116 48.1764 48.2050 48.2733 48.3055 48.3465 48.3740 48.4155 48.4910 48.6304 48.7211 48.9293 49.0124 49.6523 49.8511 50.0040 51.3111 51.7623 52.5385 53.1290 53.4134 53.5174 53.8664 54.2951 54.5747 64.9807 67.3423 67.9433 68.9634 69.0326 69.6549 69.8737 71.5057 72.4677 72.4868 73.3383 73.7114 73.7869 74.4054 74.8582 75.2133 75.6782 78.4139 79.8223 686.3553 688.2717 690.0889 691.7070 693.3930 694.9176 695.5894 696.3394 698.6318 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 -0.866385 0.474124 0.473840 0.497958 0.467082 0.480936 -0.890816 0.477830 -0.916526 0.502961 0.478315 0.505967 -0.900831 0.464656 -0.901018 0.478698 -0.889226 0.478816 -0.904352 0.478878 0.473670 -0.892516 0.476069 0.476741 -0.943703 0.471545 0.474299 0.472989 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 8.8664 0.5259 0.5262 0.5020 0.5329 0.5191 8.8908 0.5222 8.9165 0.4970 0.5217 0.4940 8.9008 0.5353 8.9010 0.5213 8.8892 0.5212 8.9044 0.5211 0.5263 8.8925 0.5239 0.5233 8.9437 0.5285 0.5257 0.5270 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 -0.8664 0.4741 0.4738 0.4980 0.4671 0.4809 -0.8908 0.4778 -0.9165 0.5030 0.4783 0.5060 -0.9008 0.4647 -0.9010 0.4787 -0.8892 0.4788 -0.9044 0.4789 0.4737 -0.8925 0.4761 0.4767 -0.9437 0.4715 0.4743 0.4730 1.6899 0.7593 0.7597 0.7814 0.8014 0.7886 1.7050 0.7911 1.6587 0.7742 0.7575 0.7664 1.6518 0.7688 1.6681 0.7924 1.7115 0.7566 1.6625 0.7937 0.7608 1.7072 0.7969 0.7581 1.6218 0.8037 0.7983 0.7614 1.6899 0.7593 0.7597 0.7814 0.8014 0.7886 1.7050 0.7911 1.6587 0.7742 0.7575 0.7664 1.6518 0.7688 1.6681 0.7924 1.7115 0.7566 1.6625 0.7937 0.7608 1.7072 0.7969 0.7581 1.6218 0.8037 0.7983 0.7614 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.7610 0.7611 0.1558 0.5526 0.2263 0.1195 0.6813 0.6388 0.1460 0.6482 0.7548 0.1466 0.1395 0.5478 0.4951 0.2261 0.2708 0.7695 0.1717 0.6489 0.7614 0.1413 0.7547 0.6429 0.7607 0.6231 0.7564 0.1427 0.6469 0.6531 0 1 0 2 0 25 3 8 3 14 4 6 4 12 5 16 5 21 6 7 6 10 6 19 7 16 8 9 8 11 9 18 11 24 12 13 12 22 14 15 14 27 15 16 16 17 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010395345 -686.977690388033 0.62351 0.33780 0.96131 -1.71616 0.36813 -1.34803 -0.82607 -0.10456 -0.93063 1.89931 4.82765 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:.1589,1.2901,-4.0931;.2572,2.2366,-4.2409;-.525,1.026,-4.7173;1.4692,1.3779,-.0223;-1.6566,-1.476,1.9785;.5504,-1.8161,-.1578;-.0045,-1.1536,2.6832;.5806,-1.4606,1.9571;.6156,1.9382,.0423;.2199,1.7775,.9755;.3549,-1.5195,3.4977;-.0653,1.5653,-.6793;-2.4336,-1.5331,1.3897;-2.8136,-.6487,1.418;2.6974,.4684,-.0947;2.3075,-.4238,.0546;1.3566,-1.8189,.4082;1.7446,-2.6958,.3186;-.3588,1.5009,2.3514;-.2022,.5459,2.5385;.1712,1.9765,3.0008;-1.0103,-1.5618,-.888;-1.6072,-1.5916,-.0984;-1.33,-2.241,-1.4913;-.9713,1.0507,-1.6374;-.5607,1.127,-2.5306;-1.0324,.0872,-1.4484;2.9967,.4606,-1.0104; 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 611.4302747446 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 2.317e-02 Time for diagonalization 0.005 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:.1589,1.2901,-4.0931;.2572,2.2366,-4.2409;-.525,1.026,-4.7173;1.4692,1.3779,-.0223;-1.6566,-1.476,1.9785;.5504,-1.8161,-.1578;-.0045,-1.1536,2.6832;.5806,-1.4606,1.9571;.6156,1.9382,.0423;.2199,1.7775,.9755;.3549,-1.5195,3.4977;-.0653,1.5653,-.6793;-2.4336,-1.5331,1.3897;-2.8136,-.6487,1.418;2.6974,.4684,-.0947;2.3075,-.4238,.0546;1.3566,-1.8189,.4082;1.7446,-2.6958,.3186;-.3588,1.5009,2.3514;-.2022,.5459,2.5385;.1712,1.9765,3.0008;-1.0103,-1.5618,-.888;-1.6072,-1.5916,-.0984;-1.33,-2.241,-1.4913;-.9713,1.0507,-1.6374;-.5607,1.127,-2.5306;-1.0324,.0872,-1.4484;2.9967,.4606,-1.0104; 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 2010 GEPOL Volume 1051.2904 GEPOL Surface-area 844.3282 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -687.04527892 611.43027474 -1298.47555366 -2151.35844880 852.88289514 -0.13939088 -1369.67979680 682.63451788 2.00646138 45.000041786500 45.000041786500 90.000083573001 -45.138705586676 -4.028398498981 -49.167104085657 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 -531.2512 -530.6596 -530.6193 -530.5996 -530.5814 -530.5367 -530.5354 -530.3291 -530.3045 -31.7566 -30.8837 -30.7135 -30.6431 -30.5343 -30.2834 -30.2293 -30.0574 -29.8930 -17.0177 -17.0022 -16.7487 -16.4438 -16.3575 -16.3023 -16.2041 -16.1767 -16.1390 -15.9547 -13.6666 -13.4268 -13.1957 -12.7979 -12.6406 -12.3200 -12.3108 -12.0477 -11.6999 -10.6275 -10.5198 -10.4507 -10.4210 -10.3992 -10.3406 -10.2231 -10.2047 2.7081 3.7242 4.1170 4.2588 4.6487 5.0559 5.3684 6.1925 6.2490 7.3195 7.5831 8.0647 8.4364 8.7954 9.1481 9.2758 9.7439 10.1321 10.6230 20.9524 21.4203 21.9054 22.6190 22.9210 23.3094 23.4642 23.6684 23.8275 24.3004 24.5461 25.0111 25.6266 25.6791 25.8924 26.1262 26.4404 26.7734 27.1918 27.4042 27.6709 27.7928 28.4314 28.8969 29.2429 29.9023 30.6553 30.8582 31.1161 31.4012 31.5445 31.7842 32.0246 32.3332 32.6297 32.9406 33.2756 33.4751 34.1194 34.2304 34.9988 35.4116 37.3322 37.9787 39.0052 39.9449 46.2214 46.8290 46.9353 47.2304 47.6715 47.8521 47.9369 47.9793 48.0200 48.0858 48.1112 48.1762 48.2051 48.2734 48.3057 48.3466 48.3736 48.4156 48.4910 48.6304 48.7211 48.9294 49.0127 49.6525 49.8510 50.0042 51.3110 51.7623 52.5384 53.1290 53.4134 53.5173 53.8664 54.2951 54.5747 64.9810 67.3427 67.9432 68.9628 69.0327 69.6547 69.8735 71.5057 72.4680 72.4869 73.3381 73.7114 73.7870 74.4054 74.8581 75.2130 75.6782 78.4140 79.8227 686.3554 688.2726 690.0888 691.7069 693.3934 694.9166 695.5894 696.3394 698.6324 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 -0.866366 0.474119 0.473842 0.497941 0.467082 0.480929 -0.890794 0.477816 -0.916501 0.502967 0.478318 0.505973 -0.900825 0.464646 -0.901006 0.478712 -0.889232 0.478826 -0.904407 0.478896 0.473673 -0.892501 0.476056 0.476737 -0.943714 0.471544 0.474288 0.472981 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 8.8664 0.5259 0.5262 0.5021 0.5329 0.5191 8.8908 0.5222 8.9165 0.4970 0.5217 0.4940 8.9008 0.5354 8.9010 0.5213 8.8892 0.5212 8.9044 0.5211 0.5263 8.8925 0.5239 0.5233 8.9437 0.5285 0.5257 0.5270 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 -0.8664 0.4741 0.4738 0.4979 0.4671 0.4809 -0.8908 0.4778 -0.9165 0.5030 0.4783 0.5060 -0.9008 0.4646 -0.9010 0.4787 -0.8892 0.4788 -0.9044 0.4789 0.4737 -0.8925 0.4761 0.4767 -0.9437 0.4715 0.4743 0.4730 1.6899 0.7593 0.7597 0.7814 0.8014 0.7886 1.7050 0.7911 1.6588 0.7742 0.7575 0.7664 1.6518 0.7688 1.6682 0.7923 1.7115 0.7566 1.6624 0.7937 0.7608 1.7072 0.7969 0.7581 1.6218 0.8037 0.7983 0.7614 1.6899 0.7593 0.7597 0.7814 0.8014 0.7886 1.7050 0.7911 1.6588 0.7742 0.7575 0.7664 1.6518 0.7688 1.6682 0.7923 1.7115 0.7566 1.6624 0.7937 0.7608 1.7072 0.7969 0.7581 1.6218 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