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:-2.917,-1.0918,-1.0261;-2.8053,-.4204,-.3234;-2.6218,-1.9117,-.6174;2.1371,.294,-.0636;.2065,-.3545,5.1267;1.6538,-1.9616,-3.329;-2.2071,.8324,.8327;-1.6832,1.4009,.2413;1.5705,.9618,.4933;.9844,.422,1.1766;-2.8251,1.4201,1.2799;.9033,1.3979,-.1346;.4312,.4347,4.6214;1.3818,.5348,4.7361;2.9545,-.6299,-.8702;2.3498,-1.1529,-1.4628;1.2831,-1.9669,-2.4416;.4959,-1.3831,-2.4964;.0518,-.2749,2.0366;-.8166,.0817,1.7595;.179,.0043,2.9737;-.8498,-.2564,-2.5076;-1.1597,-.0779,-3.4023;-1.6352,-.6142,-2.0181;-.3046,1.8879,-1.0002;-.1789,2.6992,-1.5037;-.484,1.1691,-1.6557;3.3467,-1.2743,-.2703; 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 595.2418758024 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 2.353e-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 0.018 sec Total time needed 0.025 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:-2.917,-1.0918,-1.0261;-2.8053,-.4204,-.3234;-2.6218,-1.9117,-.6174;2.1371,.294,-.0636;.2065,-.3545,5.1267;1.6538,-1.9616,-3.329;-2.2071,.8324,.8327;-1.6832,1.4009,.2413;1.5705,.9618,.4933;.9844,.422,1.1766;-2.8251,1.4201,1.2799;.9033,1.3979,-.1346;.4312,.4347,4.6214;1.3818,.5348,4.7361;2.9545,-.6299,-.8702;2.3498,-1.1529,-1.4628;1.2831,-1.9669,-2.4416;.4959,-1.3831,-2.4964;.0518,-.2749,2.0366;-.8166,.0817,1.7595;.179,.0043,2.9737;-.8498,-.2564,-2.5076;-1.1597,-.0779,-3.4023;-1.6352,-.6142,-2.0181;-.3046,1.8879,-1.0002;-.1789,2.6992,-1.5037;-.484,1.1691,-1.6557;3.3467,-1.2743,-.2703; 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 2014 GEPOL Volume 1053.0075 GEPOL Surface-area 850.7181 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store [gargantilla.ccc.uam.es:24100] 4 more processes have sent help message help-mpi-btl-openib.txt / no active ports found Overall time for CPCM initialization 0.6s -687.04210087 595.24187580 -1282.28397667 -2119.31766137 837.03368471 -0.13808985 -1369.67267864 682.63057778 2.00646253 45.000021043492 45.000021043492 90.000042086983 -45.137568192249 -4.027246491378 -49.164814683627 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 -531.3534 -530.7516 -530.6988 -530.6199 -530.6085 -530.5041 -530.3324 -530.3052 -530.2387 -31.8569 -30.8728 -30.7163 -30.5997 -30.5474 -30.3761 -30.1513 -29.9606 -29.9117 -17.2278 -16.9835 -16.7591 -16.4037 -16.2676 -16.2527 -16.2293 -16.1489 -16.0572 -15.9585 -13.7983 -13.3978 -13.0579 -12.9226 -12.5843 -12.4746 -12.1654 -11.9893 -11.7000 -10.7034 -10.5345 -10.4798 -10.4292 -10.3925 -10.2834 -10.1986 -10.1280 2.8051 3.7167 3.9447 4.3756 4.5352 5.0797 5.4672 6.0909 6.2098 7.1983 7.4048 7.9598 8.3607 8.6581 9.0969 9.3147 9.6571 10.0771 10.5902 20.6177 21.4184 22.1844 22.8565 23.0178 23.2818 23.4087 23.6196 23.9841 24.4434 24.7304 24.8729 25.4827 25.5922 26.1695 26.2856 26.5615 26.7061 26.9032 27.1213 27.4194 28.1850 28.5499 28.8000 29.1636 29.7060 30.5028 30.7502 31.1171 31.2374 31.4972 31.6966 31.9494 32.0910 32.5019 32.9101 33.0093 33.3401 33.9419 34.3123 34.7686 35.8639 37.1897 37.6753 38.8735 39.6013 46.1554 46.8048 46.8706 47.0819 47.6523 47.7833 47.8971 47.9392 47.9678 48.0648 48.1579 48.1736 48.2267 48.2553 48.2797 48.3329 48.3758 48.4679 48.6128 48.6542 48.8612 49.0042 49.2544 49.6247 49.8274 50.0044 51.1707 51.8463 52.5105 53.0963 53.3714 53.5283 53.7708 53.9087 54.8043 64.9605 66.9946 67.9335 68.0607 69.0430 69.4900 69.9478 70.4040 72.4360 72.4869 72.7950 73.7330 73.9360 74.4593 75.0967 75.4269 75.8035 78.2526 79.2505 686.2703 688.0396 689.7537 692.1098 693.0103 694.9419 695.7338 695.8879 698.3728 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 -0.902106 0.466563 0.464958 0.506684 0.474283 0.463910 -0.876560 0.474623 -0.909856 0.503812 0.479200 0.504625 -0.866418 0.474338 -0.909013 0.476649 -0.909771 0.470858 -0.937598 0.468083 0.472737 -0.892550 0.476437 0.477286 -0.893777 0.483410 0.485720 0.473473 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 8.9021 0.5334 0.5350 0.4933 0.5257 0.5361 8.8766 0.5254 8.9099 0.4962 0.5208 0.4954 8.8664 0.5257 8.9090 0.5234 8.9098 0.5291 8.9376 0.5319 0.5273 8.8925 0.5236 0.5227 8.8938 0.5166 0.5143 0.5265 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 -0.9021 0.4666 0.4650 0.5067 0.4743 0.4639 -0.8766 0.4746 -0.9099 0.5038 0.4792 0.5046 -0.8664 0.4743 -0.9090 0.4766 -0.9098 0.4709 -0.9376 0.4681 0.4727 -0.8925 0.4764 0.4773 -0.8938 0.4834 0.4857 0.4735 1.6514 0.8028 0.7680 0.7692 0.7594 0.7692 1.7193 0.7872 1.6718 0.7702 0.7563 0.7721 1.6901 0.7593 1.6569 0.7998 1.6421 0.7998 1.6271 0.8015 0.8031 1.7088 0.7576 0.7967 1.7091 0.7531 0.7844 0.7606 1.6514 0.8028 0.7680 0.7692 0.7594 0.7692 1.7193 0.7872 1.6718 0.7702 0.7563 0.7721 1.6901 0.7593 1.6569 0.7998 1.6421 0.7998 1.6271 0.8015 0.8031 1.7088 0.7576 0.7967 1.7091 0.7531 0.7844 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 0.6768 0.7699 0.1764 0.1262 0.5256 0.2423 0.7604 0.7701 0.6817 0.7548 0.1251 0.1016 0.5119 0.5727 0.2584 0.1977 0.7605 0.1570 0.6194 0.7605 0.1792 0.6635 0.1357 0.6750 0.6452 0.7564 0.6188 0.1565 0.7502 0.6238 0 1 0 2 0 23 1 6 3 8 3 14 4 12 5 16 6 7 6 10 6 19 7 24 8 9 8 11 9 18 11 24 12 13 12 20 14 15 14 27 15 16 16 17 17 21 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.009893739 -686.974839502366 -0.49479 0.38002 -0.11477 0.40626 0.49944 0.90570 -0.22780 0.29464 0.06684 0.91539 2.32673 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:-2.9137,-1.087,-1.0257;-2.7971,-.423,-.3171;-2.6261,-1.9138,-.6247;2.1375,.2932,-.0627;.2084,-.3515,5.1282;1.6562,-1.9591,-3.3278;-2.2054,.8345,.8369;-1.6814,1.4014,.244;1.5672,.9591,.4935;.9819,.4183,1.1768;-2.8234,1.4231,1.2826;.9005,1.394,-.1353;.429,.4378,4.6226;1.38,.5357,4.7358;2.955,-.629,-.8712;2.3475,-1.1497,-1.4622;1.2834,-1.9667,-2.4407;.4962,-1.3835,-2.4958;.0527,-.2769,2.0398;-.8158,.0783,1.7625;.1795,.0054,2.9757;-.8501,-.2563,-2.5128;-1.1602,-.0762,-3.4068;-1.635,-.6134,-2.0224;-.3064,1.8857,-1.0026;-.1795,2.6977,-1.5049;-.4859,1.1676,-1.6587;3.3459,-1.2753,-.2727; 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 595.2603939013 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 2.351e-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 0.023 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:-2.9137,-1.087,-1.0257;-2.7971,-.423,-.3171;-2.6261,-1.9138,-.6247;2.1375,.2932,-.0627;.2084,-.3515,5.1282;1.6562,-1.9591,-3.3278;-2.2054,.8345,.8369;-1.6814,1.4014,.244;1.5672,.9591,.4935;.9819,.4183,1.1768;-2.8234,1.4231,1.2826;.9005,1.394,-.1353;.429,.4378,4.6226;1.38,.5357,4.7358;2.955,-.629,-.8712;2.3475,-1.1497,-1.4622;1.2834,-1.9667,-2.4407;.4962,-1.3835,-2.4958;.0527,-.2769,2.0398;-.8158,.0783,1.7625;.1795,.0054,2.9757;-.8501,-.2563,-2.5128;-1.1602,-.0762,-3.4068;-1.635,-.6134,-2.0224;-.3064,1.8857,-1.0026;-.1795,2.6977,-1.5049;-.4859,1.1676,-1.6587;3.3459,-1.2753,-.2727; 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 2014 GEPOL Volume 1052.8167 GEPOL Surface-area 850.6134 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -687.04216834 595.26039390 -1282.30256224 -2119.35241563 837.04985340 -0.13805784 -1369.67800457 682.63583623 2.00645488 45.000022681877 45.000022681877 90.000045363754 -45.138040914900 -4.027290095842 -49.165331010743 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 -531.3520 -530.7483 -530.6949 -530.6207 -530.6064 -530.5059 -530.3399 -530.3139 -530.2442 -31.8550 -30.8715 -30.7234 -30.6041 -30.5484 -30.3769 -30.1556 -29.9651 -29.9124 -17.2263 -16.9877 -16.7586 -16.4079 -16.2697 -16.2548 -16.2201 -16.1524 -16.0569 -15.9615 -13.7975 -13.3985 -13.0646 -12.9183 -12.5889 -12.4764 -12.1681 -11.9941 -11.6996 -10.7030 -10.5365 -10.4794 -10.4315 -10.3932 -10.2854 -10.2011 -10.1289 2.8061 3.7191 3.9450 4.3752 4.5353 5.0765 5.4651 6.0941 6.2108 7.2000 7.4078 7.9600 8.3652 8.6656 9.0990 9.3189 9.6622 10.0842 10.5929 20.6157 21.4311 22.1906 22.8536 23.0008 23.2811 23.4180 23.6068 23.9786 24.4405 24.7330 24.8708 25.4855 25.5960 26.1727 26.2811 26.5653 26.7212 26.9049 27.1355 27.4130 28.1824 28.5527 28.8072 29.1656 29.6984 30.5009 30.7448 31.1084 31.2518 31.4924 31.6971 31.9485 32.0950 32.5091 32.9167 33.0078 33.3377 33.9404 34.3067 34.7713 35.8571 37.1882 37.6873 38.8834 39.6138 46.1508 46.8044 46.8753 47.0816 47.6462 47.7875 47.8973 47.9318 47.9698 48.0640 48.1557 48.1715 48.2235 48.2538 48.2799 48.3337 48.3751 48.4682 48.6135 48.6525 48.8542 48.9914 49.2543 49.6213 49.8374 50.0071 51.1709 51.8455 52.5138 53.0979 53.3764 53.5244 53.7708 53.9150 54.8168 64.9704 66.9957 67.9546 68.0805 69.0374 69.4891 69.9534 70.4055 72.4426 72.4880 72.8024 73.7330 73.9547 74.4760 75.1128 75.4422 75.8191 78.2568 79.2694 686.2710 688.0470 689.7622 692.1094 693.0184 694.9522 695.7369 695.8886 698.3765 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 -0.902325 0.466624 0.465038 0.506738 0.474169 0.463962 -0.876647 0.474600 -0.910092 0.503933 0.479190 0.504596 -0.866221 0.474291 -0.908973 0.476607 -0.909699 0.470872 -0.937529 0.468175 0.472826 -0.892650 0.476418 0.477442 -0.893857 0.483381 0.485650 0.473479 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 8.9023 0.5334 0.5350 0.4933 0.5258 0.5360 8.8766 0.5254 8.9101 0.4961 0.5208 0.4954 8.8662 0.5257 8.9090 0.5234 8.9097 0.5291 8.9375 0.5318 0.5272 8.8926 0.5236 0.5226 8.8939 0.5166 0.5143 0.5265 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 -0.9023 0.4666 0.4650 0.5067 0.4742 0.4640 -0.8766 0.4746 -0.9101 0.5039 0.4792 0.5046 -0.8662 0.4743 -0.9090 0.4766 -0.9097 0.4709 -0.9375 0.4682 0.4728 -0.8926 0.4764 0.4774 -0.8939 0.4834 0.4857 0.4735 1.6510 0.8028 0.7680 0.7692 0.7594 0.7692 1.7190 0.7872 1.6715 0.7700 0.7564 0.7722 1.6905 0.7593 1.6570 0.7999 1.6423 0.7998 1.6272 0.8014 0.8030 1.7087 0.7577 0.7965 1.7089 0.7531 0.7845 0.7606 1.6510 0.8028 0.7680 0.7692 0.7594 0.7692 1.7190 0.7872 1.6715 0.7700 0.7564 0.7722 1.6905 0.7593 1.6570 0.7999 1.6423 0.7998 1.6272 0.8014 0.8030 1.7087 0.7577 0.7965 1.7089 0.7531 0.7845 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 0.6767 0.7698 0.1763 0.1262 0.5255 0.2424 0.7606 0.7701 0.6817 0.7548 0.1248 0.1016 0.5115 0.5728 0.2585 0.1976 0.7607 0.1571 0.6194 0.7605 0.1794 0.6637 0.1355 0.6752 0.6451 0.7564 0.6187 0.1567 0.7502 0.6236 0 1 0 2 0 23 1 6 3 8 3 14 4 12 5 16 6 7 6 10 6 19 7 24 8 9 8 11 9 18 11 24 12 13 12 20 14 15 14 27 15 16 16 17 17 21 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.009894279 -686.974916476714 -0.49270 0.37951 -0.11319 0.39581 0.49670 0.89252 -0.23219 0.29519 0.06301 0.90187 2.29237 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:-2.907,-1.0833,-1.026;-2.7889,-.4177,-.3194;-2.6229,-1.9116,-.6255;2.1308,.2884,-.0653;.2102,-.3433,5.133;1.6603,-1.957,-3.3249;-2.2011,.8353,.8439;-1.6758,1.4018,.2516;1.5603,.9525,.4935;.9776,.4131,1.1808;-2.8178,1.4246,1.2904;.8933,1.389,-.1331;.4256,.4447,4.6242;1.3771,.5396,4.7382;2.9564,-.6275,-.872;2.348,-1.1452,-1.4639;1.2834,-1.9651,-2.4389;.4971,-1.3816,-2.4979;.0546,-.2831,2.0457;-.8136,.0727,1.7701;.181,.0012,2.9811;-.8522,-.2553,-2.5246;-1.162,-.0729,-3.418;-1.6369,-.6105,-2.0327;-.3106,1.8809,-1.0076;-.1815,2.694,-1.5078;-.4885,1.1636,-1.6652;3.3442,-1.2769,-.2751; 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 595.2801947716 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 2.345e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.307 sec Total time needed 0.315 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:-2.907,-1.0833,-1.026;-2.7889,-.4177,-.3194;-2.6229,-1.9116,-.6255;2.1308,.2884,-.0653;.2102,-.3433,5.133;1.6603,-1.957,-3.3249;-2.2011,.8353,.8439;-1.6758,1.4018,.2516;1.5603,.9525,.4935;.9776,.4131,1.1808;-2.8178,1.4246,1.2904;.8933,1.389,-.1331;.4256,.4447,4.6242;1.3771,.5396,4.7382;2.9564,-.6275,-.872;2.348,-1.1452,-1.4639;1.2834,-1.9651,-2.4389;.4971,-1.3816,-2.4979;.0546,-.2831,2.0457;-.8136,.0727,1.7701;.181,.0012,2.9811;-.8522,-.2553,-2.5246;-1.162,-.0729,-3.418;-1.6369,-.6105,-2.0327;-.3106,1.8809,-1.0076;-.1815,2.694,-1.5078;-.4885,1.1636,-1.6652;3.3442,-1.2769,-.2751; 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 2011 GEPOL Volume 1052.7195 GEPOL Surface-area 850.8740 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -687.04217640 595.28019477 -1282.32237117 -2119.38638548 837.06401431 -0.13809961 -1369.68141147 682.63923507 2.00644988 45.000031372974 45.000031372974 90.000062745947 -45.138408931586 -4.027328117898 -49.165737049484 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 -531.3453 -530.7406 -530.6890 -530.6238 -530.6048 -530.5101 -530.3482 -530.3184 -530.2447 -31.8499 -30.8682 -30.7324 -30.6086 -30.5480 -30.3766 -30.1612 -29.9701 -29.9134 -17.2244 -16.9948 -16.7567 -16.4118 -16.2713 -16.2578 -16.1986 -16.1570 -16.0553 -15.9669 -13.7959 -13.3969 -13.0754 -12.9140 -12.5949 -12.4759 -12.1697 -11.9994 -11.6964 -10.7010 -10.5390 -10.4787 -10.4329 -10.3931 -10.2891 -10.2043 -10.1291 2.8069 3.7201 3.9450 4.3763 4.5353 5.0762 5.4633 6.0974 6.2087 7.2002 7.4122 7.9595 8.3651 8.6761 9.1010 9.3218 9.6669 10.0925 10.6033 20.6114 21.4467 22.1939 22.8480 22.9766 23.2850 23.4356 23.5904 23.9697 24.4316 24.7314 24.8715 25.4854 25.6010 26.1717 26.2753 26.5704 26.7342 26.8977 27.1567 27.4087 28.1758 28.5624 28.8283 29.1742 29.6820 30.5112 30.7453 31.0970 31.2643 31.4922 31.6988 31.9352 32.0954 32.5175 32.9042 33.0097 33.3376 33.9494 34.3082 34.7861 35.8616 37.1903 37.6841 38.8946 39.6282 46.1580 46.8077 46.8806 47.0749 47.6346 47.7899 47.9006 47.9206 47.9743 48.0656 48.1544 48.1670 48.2193 48.2526 48.2805 48.3380 48.3771 48.4683 48.6144 48.6505 48.8478 48.9803 49.2611 49.6217 49.8645 50.0095 51.1734 51.8391 52.5121 53.1060 53.3837 53.5198 53.7886 53.9223 54.8274 64.9803 67.0008 67.9434 68.0812 69.0155 69.5004 69.9705 70.3996 72.4338 72.5089 72.8067 73.7535 73.9662 74.4893 75.1409 75.4507 75.8460 78.2543 79.3035 686.2736 688.0582 689.7772 692.1036 693.0304 694.9654 695.7437 695.8850 698.3858 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 -0.902366 0.466630 0.465135 0.506773 0.474068 0.463991 -0.876780 0.474598 -0.910451 0.504045 0.479135 0.504584 -0.865969 0.474226 -0.908824 0.476587 -0.909569 0.470852 -0.937225 0.468174 0.472906 -0.892732 0.476418 0.477541 -0.894097 0.483314 0.485541 0.473493 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 8.9024 0.5334 0.5349 0.4932 0.5259 0.5360 8.8768 0.5254 8.9105 0.4960 0.5209 0.4954 8.8660 0.5258 8.9088 0.5234 8.9096 0.5291 8.9372 0.5318 0.5271 8.8927 0.5236 0.5225 8.8941 0.5167 0.5145 0.5265 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 -0.9024 0.4666 0.4651 0.5068 0.4741 0.4640 -0.8768 0.4746 -0.9105 0.5040 0.4791 0.5046 -0.8660 0.4742 -0.9088 0.4766 -0.9096 0.4709 -0.9372 0.4682 0.4729 -0.8927 0.4764 0.4775 -0.8941 0.4833 0.4855 0.4735 1.6508 0.8028 0.7679 0.7691 0.7594 0.7691 1.7187 0.7872 1.6708 0.7698 0.7564 0.7723 1.6911 0.7593 1.6572 0.8000 1.6425 0.7999 1.6278 0.8014 0.8030 1.7086 0.7577 0.7964 1.7085 0.7532 0.7847 0.7606 1.6508 0.8028 0.7679 0.7691 0.7594 0.7691 1.7187 0.7872 1.6708 0.7698 0.7564 0.7723 1.6911 0.7593 1.6572 0.8000 1.6425 0.7999 1.6277 0.8014 0.8030 1.7086 0.7577 0.7964 1.7085 0.7532 0.7847 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 0.6767 0.7696 0.1762 0.1262 0.5251 0.2426 0.7608 0.7701 0.6817 0.7549 0.1246 0.1015 0.5107 0.5732 0.2590 0.1973 0.7609 0.1573 0.6194 0.7606 0.1794 0.6640 0.1353 0.6754 0.6449 0.7564 0.6186 0.1571 0.7503 0.6235 0 1 0 2 0 23 1 6 3 8 3 14 4 12 5 16 6 7 6 10 6 19 7 24 8 9 8 11 9 18 11 24 12 13 12 20 14 15 14 27 15 16 16 17 17 21 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.009895474 -686.974945080930 -0.48674 0.37839 -0.10836 0.40054 0.49179 0.89233 -0.22784 0.29758 0.06974 0.90159 2.29165 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:-2.9047,-1.0796,-1.0266;-2.7875,-.4161,-.3179;-2.6188,-1.9087,-.6297;2.1351,.2874,-.0601;.2089,-.3398,5.1347;1.6595,-1.9547,-3.3269;-2.1976,.8353,.8476;-1.6744,1.4011,.2529;1.5569,.9489,.4939;.9745,.4074,1.1804;-2.8148,1.4246,1.2936;.8915,1.3802,-.1378;.4245,.4492,4.6266;1.3758,.5443,4.7421;2.9557,-.6266,-.8735;2.3457,-1.148,-1.4607;1.2833,-1.9639,-2.441;.4965,-1.381,-2.4993;.055,-.2859,2.0499;-.8136,.0696,1.7747;.1824,.0005,2.9847;-.8531,-.253,-2.5303;-1.164,-.0728,-3.4239;-1.6359,-.6101,-2.0366;-.3122,1.8793,-1.0091;-.1826,2.6929,-1.5083;-.4938,1.1636,-1.6676;3.3489,-1.2737,-.2774; 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 595.2468274767 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 2.346e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.066 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:-2.9047,-1.0796,-1.0266;-2.7875,-.4161,-.3179;-2.6188,-1.9087,-.6297;2.1351,.2874,-.0601;.2089,-.3398,5.1347;1.6595,-1.9547,-3.3269;-2.1976,.8353,.8476;-1.6744,1.4011,.2529;1.5569,.9489,.4939;.9745,.4074,1.1804;-2.8148,1.4246,1.2936;.8915,1.3802,-.1378;.4245,.4492,4.6266;1.3758,.5443,4.7421;2.9557,-.6266,-.8735;2.3457,-1.148,-1.4607;1.2833,-1.9639,-2.441;.4965,-1.381,-2.4993;.055,-.2859,2.0499;-.8136,.0696,1.7747;.1824,.0005,2.9847;-.8531,-.253,-2.5303;-1.164,-.0728,-3.4239;-1.6359,-.6101,-2.0366;-.3122,1.8793,-1.0091;-.1826,2.6929,-1.5083;-.4938,1.1636,-1.6676;3.3489,-1.2737,-.2774; 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 2014 GEPOL Volume 1052.7645 GEPOL Surface-area 851.0866 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -687.04210974 595.24682748 -1282.28893722 -2119.32467999 837.03574277 -0.13796228 -1369.67896651 682.63685677 2.00645329 45.000027140558 45.000027140558 90.000054281117 -45.138371249104 -4.027325108937 -49.165696358041 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 -531.3424 -530.7397 -530.6934 -530.6229 -530.5989 -530.4998 -530.3378 -530.3116 -530.2584 -31.8461 -30.8668 -30.7289 -30.6067 -30.5464 -30.3740 -30.1596 -29.9673 -29.9153 -17.2224 -16.9970 -16.7559 -16.4107 -16.2671 -16.2524 -16.1910 -16.1560 -16.0576 -15.9683 -13.7932 -13.3965 -13.0757 -12.9104 -12.5919 -12.4765 -12.1682 -12.0014 -11.6961 -10.7005 -10.5359 -10.4769 -10.4308 -10.3925 -10.2860 -10.2016 -10.1329 2.8078 3.7188 3.9454 4.3762 4.5362 5.0769 5.4637 6.0983 6.2056 7.2030 7.4118 7.9612 8.3599 8.6765 9.1037 9.3227 9.6604 10.1004 10.6057 20.6137 21.4581 22.2016 22.8475 22.9748 23.2815 23.4380 23.5770 23.9702 24.4301 24.7312 24.8723 25.4839 25.6025 26.1787 26.2740 26.5703 26.7399 26.8963 27.1577 27.4085 28.1740 28.5557 28.8217 29.1782 29.6802 30.5194 30.7457 31.0902 31.2583 31.4960 31.6904 31.9297 32.0967 32.5156 32.9041 33.0189 33.3428 33.9410 34.3148 34.7961 35.8456 37.1951 37.6887 38.8939 39.6359 46.1497 46.8078 46.8865 47.0824 47.6351 47.7932 47.9042 47.9228 47.9758 48.0681 48.1567 48.1690 48.2206 48.2515 48.2843 48.3401 48.3744 48.4754 48.6137 48.6462 48.8494 48.9782 49.2512 49.6188 49.8713 50.0123 51.1757 51.8379 52.5099 53.1120 53.3883 53.5148 53.7787 53.9289 54.8192 64.9701 67.0004 67.9365 68.0711 69.0471 69.5003 69.9750 70.4030 72.4190 72.5161 72.8141 73.7382 73.9717 74.4962 75.1355 75.4359 75.8216 78.2933 79.3154 686.2712 688.0600 689.7810 692.1023 693.0205 694.9728 695.7408 695.8866 698.3966 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 -0.902323 0.466543 0.465149 0.506703 0.474071 0.464042 -0.876836 0.474609 -0.910794 0.504154 0.479123 0.504599 -0.865821 0.474166 -0.908741 0.476657 -0.909488 0.470846 -0.937093 0.468237 0.472900 -0.892720 0.476448 0.477656 -0.894243 0.483228 0.485513 0.473416 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 8.9023 0.5335 0.5349 0.4933 0.5259 0.5360 8.8768 0.5254 8.9108 0.4958 0.5209 0.4954 8.8658 0.5258 8.9087 0.5233 8.9095 0.5292 8.9371 0.5318 0.5271 8.8927 0.5236 0.5223 8.8942 0.5168 0.5145 0.5266 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 -0.9023 0.4665 0.4651 0.5067 0.4741 0.4640 -0.8768 0.4746 -0.9108 0.5042 0.4791 0.5046 -0.8658 0.4742 -0.9087 0.4767 -0.9095 0.4708 -0.9371 0.4682 0.4729 -0.8927 0.4764 0.4777 -0.8942 0.4832 0.4855 0.4734 1.6508 0.8030 0.7679 0.7692 0.7594 0.7691 1.7186 0.7872 1.6702 0.7697 0.7564 0.7723 1.6914 0.7593 1.6575 0.7999 1.6426 0.7999 1.6280 0.8012 0.8030 1.7086 0.7577 0.7962 1.7082 0.7533 0.7847 0.7606 1.6508 0.8030 0.7679 0.7692 0.7594 0.7691 1.7186 0.7872 1.6702 0.7697 0.7564 0.7723 1.6914 0.7593 1.6575 0.7999 1.6426 0.7999 1.6280 0.8012 0.8030 1.7086 0.7577 0.7962 1.7082 0.7533 0.7847 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 0.6769 0.7696 0.1760 0.1261 0.5251 0.2428 0.7608 0.7700 0.6817 0.7549 0.1246 0.1016 0.5101 0.5732 0.2594 0.1972 0.7609 0.1574 0.6193 0.7606 0.1794 0.6642 0.1351 0.6753 0.6448 0.7564 0.6186 0.1574 0.7503 0.6232 0 1 0 2 0 23 1 6 3 8 3 14 4 12 5 16 6 7 6 10 6 19 7 24 8 9 8 11 9 18 11 24 12 13 12 20 14 15 14 27 15 16 16 17 17 21 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.009894347 -686.974880200084 -0.48238 0.37766 -0.10472 0.38880 0.48756 0.87636 -0.22606 0.29805 0.07198 0.88552 2.25082 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:-2.9058,-1.0782,-1.0274;-2.787,-.4185,-.3152;-2.6204,-1.9089,-.6334;2.131,.2864,-.0634;.2078,-.3385,5.1367;1.6578,-1.9566,-3.329;-2.1969,.8343,.8476;-1.6737,1.3998,.2527;1.5576,.9484,.4943;.9756,.4064,1.181;-2.8145,1.4238,1.2929;.8915,1.3836,-.1339;.4251,.4504,4.6282;1.3763,.5477,4.7424;2.9564,-.627,-.8722;2.3506,-1.1463,-1.4664;1.2839,-1.963,-2.4425;.4966,-1.3804,-2.501;.0552,-.286,2.0509;-.8139,.0685,1.7745;.1822,.0011,2.9858;-.853,-.253,-2.53;-1.1641,-.0724,-3.4236;-1.6362,-.6094,-2.0363;-.312,1.879,-1.0083;-.184,2.6923,-1.5081;-.4901,1.1625,-1.667;3.345,-1.2757,-.2748; 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 595.2006271696 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 2.344e-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 0.014 sec Total time needed 0.021 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:-2.9058,-1.0782,-1.0274;-2.787,-.4185,-.3152;-2.6204,-1.9089,-.6334;2.131,.2864,-.0634;.2078,-.3385,5.1367;1.6578,-1.9566,-3.329;-2.1969,.8343,.8476;-1.6737,1.3998,.2527;1.5576,.9484,.4943;.9756,.4064,1.181;-2.8145,1.4238,1.2929;.8915,1.3836,-.1339;.4251,.4504,4.6282;1.3763,.5477,4.7424;2.9564,-.627,-.8722;2.3506,-1.1463,-1.4664;1.2839,-1.963,-2.4425;.4966,-1.3804,-2.501;.0552,-.286,2.0509;-.8139,.0685,1.7745;.1822,.0011,2.9858;-.853,-.253,-2.53;-1.1641,-.0724,-3.4236;-1.6362,-.6094,-2.0363;-.312,1.879,-1.0083;-.184,2.6923,-1.5081;-.4901,1.1625,-1.667;3.345,-1.2757,-.2748; 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 2011 GEPOL Volume 1052.7161 GEPOL Surface-area 851.0302 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.4s -687.04217332 595.20062717 -1282.24280049 -2119.23559915 836.99279866 -0.13792080 -1369.67634030 682.63416698 2.00645735 45.000032991716 45.000032991716 90.000065983431 -45.137916796827 -4.027296058303 -49.165212855130 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 -531.3449 -530.7400 -530.6917 -530.6273 -530.6041 -530.5108 -530.3442 -530.3117 -530.2433 -31.8469 -30.8674 -30.7256 -30.6041 -30.5457 -30.3738 -30.1578 -29.9657 -29.9140 -17.2228 -16.9964 -16.7544 -16.4105 -16.2662 -16.2517 -16.2014 -16.1545 -16.0553 -15.9658 -13.7943 -13.3962 -13.0714 -12.9117 -12.5922 -12.4744 -12.1692 -11.9978 -11.6955 -10.7008 -10.5381 -10.4772 -10.4315 -10.3916 -10.2853 -10.2015 -10.1311 2.8079 3.7161 3.9452 4.3757 4.5359 5.0780 5.4641 6.0954 6.2042 7.2009 7.4152 7.9603 8.3624 8.6718 9.1004 9.3165 9.6620 10.0925 10.6048 20.6163 21.4534 22.1937 22.8530 22.9837 23.2889 23.4306 23.5864 23.9676 24.4313 24.7320 24.8712 25.4836 25.5985 26.1752 26.2753 26.5668 26.7310 26.9026 27.1442 27.4084 28.1776 28.5537 28.8186 29.1686 29.6815 30.5213 30.7471 31.0843 31.2526 31.4940 31.6875 31.9265 32.0886 32.5127 32.9049 33.0136 33.3391 33.9532 34.3063 34.8022 35.8531 37.1857 37.6874 38.8961 39.6324 46.1556 46.8075 46.8844 47.0763 47.6390 47.7938 47.9048 47.9249 47.9747 48.0672 48.1581 48.1696 48.2209 48.2517 48.2805 48.3361 48.3756 48.4739 48.6167 48.6507 48.8526 48.9796 49.2559 49.6192 49.8727 50.0090 51.1763 51.8335 52.5102 53.1032 53.3847 53.5181 53.7888 53.9246 54.8168 64.9579 67.0043 67.9552 68.0879 69.0170 69.5066 69.9763 70.3921 72.4158 72.5042 72.8051 73.7375 73.9702 74.4797 75.1167 75.4451 75.8176 78.2823 79.3045 686.2716 688.0519 689.7728 692.1060 693.0266 694.9576 695.7399 695.8802 698.3908 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 -0.902339 0.466522 0.465128 0.506678 0.474154 0.463958 -0.876833 0.474631 -0.910784 0.504204 0.479131 0.504552 -0.865883 0.474165 -0.908764 0.476689 -0.909418 0.470787 -0.937168 0.468341 0.472891 -0.892773 0.476495 0.477731 -0.894248 0.483177 0.485480 0.473495 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 8.9023 0.5335 0.5349 0.4933 0.5258 0.5360 8.8768 0.5254 8.9108 0.4958 0.5209 0.4954 8.8659 0.5258 8.9088 0.5233 8.9094 0.5292 8.9372 0.5317 0.5271 8.8928 0.5235 0.5223 8.8942 0.5168 0.5145 0.5265 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 -0.9023 0.4665 0.4651 0.5067 0.4742 0.4640 -0.8768 0.4746 -0.9108 0.5042 0.4791 0.5046 -0.8659 0.4742 -0.9088 0.4767 -0.9094 0.4708 -0.9372 0.4683 0.4729 -0.8928 0.4765 0.4777 -0.8942 0.4832 0.4855 0.4735 1.6508 0.8030 0.7679 0.7692 0.7594 0.7691 1.7187 0.7872 1.6702 0.7696 0.7564 0.7724 1.6912 0.7593 1.6575 0.7998 1.6426 0.7999 1.6279 0.8011 0.8030 1.7086 0.7577 0.7961 1.7082 0.7533 0.7848 0.7606 1.6508 0.8030 0.7679 0.7692 0.7594 0.7691 1.7187 0.7872 1.6702 0.7696 0.7564 0.7724 1.6912 0.7593 1.6575 0.7998 1.6426 0.7999 1.6279 0.8011 0.8030 1.7086 0.7577 0.7961 1.7082 0.7533 0.7848 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 0.6769 0.7696 0.1760 0.1262 0.5251 0.2428 0.7607 0.7701 0.6816 0.7549 0.1246 0.1017 0.5100 0.5734 0.2595 0.1970 0.7609 0.1575 0.6194 0.7605 0.1792 0.6642 0.1351 0.6752 0.6447 0.7563 0.6185 0.1575 0.7504 0.6232 0 1 0 2 0 23 1 6 3 8 3 14 4 12 5 16 6 7 6 10 6 19 7 24 8 9 8 11 9 18 11 24 12 13 12 20 14 15 14 27 15 16 16 17 17 21 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.009893404 -686.974934566303 -0.48936 0.37700 -0.11236 0.38559 0.48732 0.87291 -0.23388 0.29837 0.06450 0.88248 2.24308 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:-2.9053,-1.0788,-1.0289;-2.7848,-.417,-.3192;-2.6223,-1.9087,-.6315;2.1301,.2848,-.0624;.2075,-.3345,5.1402;1.6627,-1.9538,-3.3289;-2.1964,.8322,.848;-1.6709,1.3979,.2553;1.5569,.9474,.4948;.9757,.4074,1.184;-2.8127,1.4223,1.2943;.8902,1.3817,-.1333;.4248,.4524,4.629;1.376,.5508,4.7421;2.9547,-.628,-.8732;2.3455,-1.1482,-1.463;1.2824,-1.9635,-2.4449;.4969,-1.379,-2.5063;.0558,-.2872,2.052;-.8131,.0679,1.7755;.1831,.0003,2.9867;-.8535,-.2533,-2.5316;-1.1643,-.0707,-3.4249;-1.6377,-.6078,-2.0383;-.3128,1.8775,-1.0085;-.1831,2.6914,-1.5069;-.4915,1.1624,-1.6686;3.3471,-1.2757,-.2772; 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 595.1928824793 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 2.345e-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 0.021 sec Total time needed 0.041 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:-2.9053,-1.0788,-1.0289;-2.7848,-.417,-.3192;-2.6223,-1.9087,-.6315;2.1301,.2848,-.0624;.2075,-.3345,5.1402;1.6627,-1.9538,-3.3289;-2.1964,.8322,.848;-1.6709,1.3979,.2553;1.5569,.9474,.4948;.9757,.4074,1.184;-2.8127,1.4223,1.2943;.8902,1.3817,-.1333;.4248,.4524,4.629;1.376,.5508,4.7421;2.9547,-.628,-.8732;2.3455,-1.1482,-1.463;1.2824,-1.9635,-2.4449;.4969,-1.379,-2.5063;.0558,-.2872,2.052;-.8131,.0679,1.7755;.1831,.0003,2.9867;-.8535,-.2533,-2.5316;-1.1643,-.0707,-3.4249;-1.6377,-.6078,-2.0383;-.3128,1.8775,-1.0085;-.1831,2.6914,-1.5069;-.4915,1.1624,-1.6686;3.3471,-1.2757,-.2772; 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 1052.8838 GEPOL Surface-area 851.1560 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -687.04219064 595.19288248 -1282.23507312 -2119.21738387 836.98231075 -0.13800334 -1369.67665278 682.63446214 2.00645694 45.000030773433 45.000030773433 90.000061546866 -45.137960071891 -4.027307676039 -49.165267747929 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 -531.3434 -530.7386 -530.6912 -530.6275 -530.6011 -530.5044 -530.3481 -530.3164 -530.2484 -31.8456 -30.8678 -30.7271 -30.6044 -30.5457 -30.3743 -30.1600 -29.9670 -29.9141 -17.2222 -16.9960 -16.7546 -16.4110 -16.2663 -16.2529 -16.2082 -16.1553 -16.0563 -15.9638 -13.7932 -13.3963 -13.0691 -12.9122 -12.5913 -12.4742 -12.1693 -11.9989 -11.6962 -10.7007 -10.5372 -10.4775 -10.4319 -10.3923 -10.2881 -10.2044 -10.1299 2.8085 3.7157 3.9447 4.3764 4.5358 5.0779 5.4632 6.0941 6.2055 7.2013 7.4178 7.9606 8.3664 8.6734 9.0994 9.3158 9.6657 10.0943 10.6028 20.6184 21.4553 22.1992 22.8542 22.9849 23.2897 23.4309 23.5873 23.9729 24.4253 24.7306 24.8718 25.4839 25.5999 26.1765 26.2713 26.5683 26.7283 26.9027 27.1399 27.4103 28.1776 28.5526 28.8162 29.1725 29.6795 30.5228 30.7474 31.0988 31.2568 31.4914 31.6939 31.9291 32.0919 32.5191 32.9035 33.0153 33.3395 33.9442 34.3115 34.7909 35.8503 37.1913 37.6870 38.8894 39.6321 46.1549 46.8095 46.8841 47.0746 47.6400 47.7920 47.9059 47.9280 47.9747 48.0654 48.1570 48.1692 48.2201 48.2520 48.2827 48.3340 48.3764 48.4730 48.6157 48.6488 48.8540 48.9778 49.2537 49.6211 49.8748 50.0124 51.1731 51.8392 52.5075 53.1072 53.3877 53.5143 53.7856 53.9265 54.8189 64.9629 67.0175 67.9553 68.0954 69.0369 69.5088 69.9770 70.3855 72.4250 72.5148 72.8071 73.7498 73.9639 74.4839 75.1112 75.4512 75.8064 78.2806 79.2959 686.2722 688.0547 689.7741 692.1132 693.0339 694.9621 695.7446 695.8846 698.3885 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 -0.902380 0.466503 0.465181 0.506685 0.474154 0.463965 -0.876891 0.474693 -0.910837 0.504225 0.479125 0.504575 -0.865945 0.474193 -0.908752 0.476671 -0.909467 0.470823 -0.937100 0.468375 0.472895 -0.892787 0.476483 0.477770 -0.894246 0.483164 0.485465 0.473459 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 8.9024 0.5335 0.5348 0.4933 0.5258 0.5360 8.8769 0.5253 8.9108 0.4958 0.5209 0.4954 8.8659 0.5258 8.9088 0.5233 8.9095 0.5292 8.9371 0.5316 0.5271 8.8928 0.5235 0.5222 8.8942 0.5168 0.5145 0.5265 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 -0.9024 0.4665 0.4652 0.5067 0.4742 0.4640 -0.8769 0.4747 -0.9108 0.5042 0.4791 0.5046 -0.8659 0.4742 -0.9088 0.4767 -0.9095 0.4708 -0.9371 0.4684 0.4729 -0.8928 0.4765 0.4778 -0.8942 0.4832 0.4855 0.4735 1.6507 0.8030 0.7679 0.7692 0.7594 0.7691 1.7186 0.7872 1.6701 0.7696 0.7564 0.7724 1.6911 0.7593 1.6574 0.7998 1.6426 0.7999 1.6281 0.8011 0.8030 1.7086 0.7577 0.7960 1.7082 0.7533 0.7848 0.7606 1.6507 0.8030 0.7679 0.7692 0.7594 0.7691 1.7186 0.7872 1.6701 0.7696 0.7564 0.7724 1.6911 0.7593 1.6574 0.7998 1.6426 0.7999 1.6281 0.8011 0.8030 1.7086 0.7577 0.7960 1.7082 0.7533 0.7848 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 0.6768 0.7696 0.1760 0.1263 0.5251 0.2428 0.7607 0.7701 0.6814 0.7549 0.1247 0.1017 0.5098 0.5735 0.2596 0.1969 0.7608 0.1574 0.6194 0.7606 0.1793 0.6642 0.1351 0.6751 0.6448 0.7563 0.6185 0.1575 0.7504 0.6232 0 1 0 2 0 23 1 6 3 8 3 14 4 12 5 16 6 7 6 10 6 19 7 24 8 9 8 11 9 18 11 24 12 13 12 20 14 15 14 27 15 16 16 17 17 21 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.009893513 -686.974941996582 -0.47942 0.37741 -0.10201 0.40168 0.48785 0.88953 -0.22409 0.30025 0.07617 0.89859 2.28404 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:-2.9053,-1.0788,-1.0289;-2.7848,-.417,-.3192;-2.6223,-1.9087,-.6315;2.1301,.2848,-.0624;.2075,-.3345,5.1402;1.6627,-1.9538,-3.3289;-2.1964,.8322,.848;-1.6709,1.3979,.2553;1.5569,.9474,.4948;.9757,.4074,1.184;-2.8127,1.4223,1.2943;.8902,1.3817,-.1333;.4248,.4524,4.629;1.376,.5508,4.7421;2.9547,-.628,-.8732;2.3455,-1.1482,-1.463;1.2824,-1.9635,-2.4449;.4969,-1.379,-2.5063;.0558,-.2872,2.052;-.8131,.0679,1.7755;.1831,.0003,2.9867;-.8535,-.2533,-2.5316;-1.1643,-.0707,-3.4249;-1.6377,-.6078,-2.0383;-.3128,1.8775,-1.0085;-.1831,2.6914,-1.5069;-.4915,1.1624,-1.6686;3.3471,-1.2757,-.2772; 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 595.1928824793 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 2.345e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.818 sec Total time needed 0.825 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:-2.9053,-1.0788,-1.0289;-2.7848,-.417,-.3192;-2.6223,-1.9087,-.6315;2.1301,.2848,-.0624;.2075,-.3345,5.1402;1.6627,-1.9538,-3.3289;-2.1964,.8322,.848;-1.6709,1.3979,.2553;1.5569,.9474,.4948;.9757,.4074,1.184;-2.8127,1.4223,1.2943;.8902,1.3817,-.1333;.4248,.4524,4.629;1.376,.5508,4.7421;2.9547,-.628,-.8732;2.3455,-1.1482,-1.463;1.2824,-1.9635,-2.4449;.4969,-1.379,-2.5063;.0558,-.2872,2.052;-.8131,.0679,1.7755;.1831,.0003,2.9867;-.8535,-.2533,-2.5316;-1.1643,-.0707,-3.4249;-1.6377,-.6078,-2.0383;-.3128,1.8775,-1.0085;-.1831,2.6914,-1.5069;-.4915,1.1624,-1.6686;3.3471,-1.2757,-.2772; 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 1052.8838 GEPOL Surface-area 851.1560 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -687.04221382 595.19288248 -1282.23509630 -2119.21765557 836.98255928 -0.13799348 -1369.67683611 682.63462229 2.00645674 45.000030776090 45.000030776090 90.000061552179 -45.137938824217 -4.027308392836 -49.165247217053 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 -531.3438 -530.7398 -530.6929 -530.6243 -530.6038 -530.5112 -530.3471 -530.3113 -530.2478 -31.8459 -30.8681 -30.7268 -30.6047 -30.5460 -30.3745 -30.1594 -29.9671 -29.9142 -17.2225 -16.9960 -16.7548 -16.4112 -16.2671 -16.2537 -16.2072 -16.1550 -16.0565 -15.9631 -13.7934 -13.3966 -13.0690 -12.9122 -12.5918 -12.4739 -12.1692 -11.9991 -11.6961 -10.7011 -10.5380 -10.4779 -10.4314 -10.3929 -10.2881 -10.2031 -10.1300 2.8084 3.7160 3.9447 4.3763 4.5358 5.0778 5.4632 6.0942 6.2060 7.2011 7.4176 7.9603 8.3669 8.6730 9.0993 9.3156 9.6655 10.0941 10.6025 20.6184 21.4552 22.1991 22.8542 22.9850 23.2895 23.4313 23.5874 23.9727 24.4253 24.7308 24.8718 25.4844 25.6000 26.1766 26.2711 26.5679 26.7285 26.9030 27.1400 27.4102 28.1777 28.5528 28.8160 29.1723 29.6793 30.5224 30.7471 31.0985 31.2573 31.4921 31.6944 31.9291 32.0914 32.5186 32.9035 33.0146 33.3396 33.9437 34.3115 34.7906 35.8503 37.1914 37.6868 38.8893 39.6319 46.1550 46.8094 46.8840 47.0746 47.6403 47.7919 47.9057 47.9271 47.9742 48.0656 48.1566 48.1688 48.2198 48.2520 48.2823 48.3345 48.3767 48.4730 48.6158 48.6488 48.8548 48.9786 49.2533 49.6210 49.8748 50.0122 51.1731 51.8388 52.5074 53.1071 53.3879 53.5142 53.7853 53.9261 54.8190 64.9638 67.0174 67.9553 68.0958 69.0358 69.5086 69.9767 70.3856 72.4257 72.5147 72.8071 73.7502 73.9641 74.4837 75.1113 75.4508 75.8057 78.2803 79.2959 686.2726 688.0556 689.7736 692.1120 693.0356 694.9618 695.7429 695.8835 698.3880 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 -0.902356 0.466479 0.465168 0.506684 0.474144 0.463974 -0.876917 0.474737 -0.910855 0.504232 0.479131 0.504581 -0.865933 0.474206 -0.908782 0.476657 -0.909447 0.470807 -0.937068 0.468376 0.472868 -0.892817 0.476493 0.477795 -0.894259 0.483165 0.485449 0.473489 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 8.9024 0.5335 0.5348 0.4933 0.5259 0.5360 8.8769 0.5253 8.9109 0.4958 0.5209 0.4954 8.8659 0.5258 8.9088 0.5233 8.9094 0.5292 8.9371 0.5316 0.5271 8.8928 0.5235 0.5222 8.8943 0.5168 0.5146 0.5265 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 -0.9024 0.4665 0.4652 0.5067 0.4741 0.4640 -0.8769 0.4747 -0.9109 0.5042 0.4791 0.5046 -0.8659 0.4742 -0.9088 0.4767 -0.9094 0.4708 -0.9371 0.4684 0.4729 -0.8928 0.4765 0.4778 -0.8943 0.4832 0.4854 0.4735 1.6507 0.8030 0.7679 0.7692 0.7594 0.7691 1.7186 0.7871 1.6700 0.7696 0.7564 0.7723 1.6911 0.7593 1.6574 0.7998 1.6426 0.7999 1.6282 0.8011 0.8031 1.7086 0.7577 0.7960 1.7082 0.7533 0.7848 0.7606 1.6507 0.8030 0.7679 0.7692 0.7594 0.7691 1.7186 0.7871 1.6700 0.7696 0.7564 0.7723 1.6911 0.7593 1.6574 0.7998 1.6426 0.7999 1.6282 0.8011 0.8031 1.7086 0.7577 0.7960 1.7082 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