Orca 5.0.3 RELEASE 1 2 3 4 4s 8s4p1d 8s4p1d 8s4p1d 2s 4s2p1d 4s2p1d 4s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 1 2 1 2 1 1 1 2 1 2 1 1 2 1 1 3 4 4 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:-.9,1.1791,.287;2.0141,1.7103,-.3741;1.9332,1.5961,-1.3278;-3.1289,-.1262,-1.7156;-2.338,-.4384,-2.1714;2.7197,1.0766,-.0944;-3.2942,-.8027,-1.0463;-.0547,.6769,.6192;.7832,1.1298,.2115;-2.1086,1.86,-.2007;-2.7064,1.981,.5461;-2.5423,1.1847,-.7751;3.7383,-.1761,.4859;4.0737,.1287,1.3351;3.039,-.7991,.7177;-.0893,-.8178,.4422;.0081,-1.1542,-.9026;.9972,-1.3389,1.1414;-1.2824,-1.279,.9735; 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 551 RIJ-ON(X) (HFX calculated with O(N)) on functions 551 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 82 Dim 155 ENuc 553.3882592938 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 2.135e-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 0.006 sec Total time needed 0.013 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:-.9,1.1791,.287;2.0141,1.7103,-.3741;1.9332,1.5961,-1.3278;-3.1289,-.1262,-1.7156;-2.338,-.4384,-2.1714;2.7197,1.0766,-.0944;-3.2942,-.8027,-1.0463;-.0547,.6769,.6192;.7832,1.1298,.2115;-2.1086,1.86,-.2007;-2.7064,1.981,.5461;-2.5423,1.1847,-.7751;3.7383,-.1761,.4859;4.0737,.1287,1.3351;3.039,-.7991,.7177;-.0893,-.8178,.4422;.0081,-1.1542,-.9026;.9972,-1.3389,1.1414;-1.2824,-1.279,.9735; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM H O B F 1.2000 1.5200 1.9200 1.7300 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 1357 GEPOL Volume 938.8552 GEPOL Surface-area 702.3669 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -705.43848192 553.38825929 -1258.82674121 -2081.17394489 822.34720368 -0.05801402 -1406.56043728 701.12195536 2.00615660 40.999989831930 40.999989831930 81.999979663859 -44.220986157922 -3.737733387349 -47.958719545271 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.7419 -681.6209 -681.5864 -531.1484 -530.6758 -530.6270 -530.6160 -530.5765 -192.2362 -35.7203 -34.4347 -34.3451 -31.4827 -30.8029 -30.6485 -30.3454 -30.1683 -17.6599 -17.3611 -16.3680 -16.3629 -16.2063 -16.1827 -15.9873 -15.3093 -15.0563 -13.5473 -13.1412 -13.0331 -12.7846 -12.6292 -12.5106 -12.3358 -12.1060 -11.9149 -11.5446 -11.3120 -10.6020 -10.4479 -10.3855 -10.3232 3.1973 3.5920 4.7249 4.8865 5.9053 5.9461 6.9569 7.2641 7.7776 8.3744 8.6721 8.7541 10.1258 10.4086 11.3529 13.0482 13.8847 14.9705 22.0573 22.4469 22.5374 23.4341 23.8335 24.5125 25.0887 25.3440 25.6235 26.4016 26.6566 27.0494 27.6755 28.2036 28.8315 29.4271 29.9112 30.2325 30.8130 31.1641 31.3317 31.6900 32.0693 32.1608 32.6109 32.9030 33.0883 33.6184 33.8206 34.0594 34.4619 34.7118 35.4899 36.0579 36.4687 36.5363 37.1002 37.3531 38.1835 40.3807 40.5528 42.0230 45.0316 45.9913 46.2853 47.1025 47.4666 47.7216 47.8579 47.8698 48.0286 48.1110 48.2746 48.3012 48.5830 48.6532 48.7713 48.9622 49.0540 49.3739 49.6882 51.8390 52.3077 52.6271 52.9539 53.7527 55.4710 57.0182 60.1801 64.8941 65.5232 67.0465 67.2950 68.2814 68.7064 69.4114 69.9784 72.3877 72.8649 74.2768 74.5785 76.4982 80.1567 82.5259 87.9922 88.9378 89.0871 270.2698 687.3172 688.6727 693.3671 695.1407 698.5989 890.6084 891.3475 899.3228 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.526466 -0.898333 0.476079 -0.865706 0.474709 0.475931 0.474763 -0.818544 0.524603 -0.899821 0.476854 0.478764 -0.878246 0.473106 0.469976 0.696511 -0.397138 -0.397212 -0.392761 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.4735 8.8983 0.5239 8.8657 0.5253 0.5241 0.5252 8.8185 0.4754 8.8998 0.5231 0.5212 8.8782 0.5269 0.5300 4.3035 9.3971 9.3972 9.3928 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 0.5265 -0.8983 0.4761 -0.8657 0.4747 0.4759 0.4748 -0.8185 0.5246 -0.8998 0.4769 0.4788 -0.8782 0.4731 0.4700 0.6965 -0.3971 -0.3972 -0.3928 0.7432 1.6770 0.7587 1.6963 0.7630 0.7983 0.7619 1.8153 0.7454 1.6752 0.7580 0.7949 1.6783 0.7609 0.7817 3.6786 1.0065 1.0066 1.0055 0.7432 1.6770 0.7587 1.6963 0.7630 0.7983 0.7619 1.8153 0.7454 1.6752 0.7580 0.7949 1.6783 0.7609 0.7817 3.6786 1.0065 1.0066 1.0055 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5010 0.2378 0.7577 0.6371 0.2346 0.7542 0.7559 0.1566 0.1608 0.5062 0.7527 0.7574 0.6371 0.7629 0.7306 0.9606 0.9233 0.9655 0 7 0 9 1 2 1 5 1 8 3 4 3 6 3 11 5 12 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006636382 -705.382618551058 0.97980 -1.09055 -0.11075 10.43814 -9.39638 1.04177 -3.89350 3.66637 -0.22713 1.07198 2.72475 Orca 5.0.3 RELEASE 1 2 3 4 4s 8s4p1d 8s4p1d 8s4p1d 2s 4s2p1d 4s2p1d 4s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 1 2 1 2 1 1 1 2 1 2 1 1 2 1 1 3 4 4 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:-.9004,1.1807,.2895;2.0165,1.7111,-.3747;1.9386,1.5961,-1.3289;-3.1333,-.1289,-1.7131;-2.3426,-.4444,-2.1647;2.7207,1.0761,-.0948;-3.3012,-.8027,-1.045;-.0539,.6784,.6196;.7835,1.1315,.2109;-2.1093,1.8615,-.2018;-2.7068,1.9805,.5451;-2.5417,1.1831,-.7755;3.7377,-.1781,.4887;4.0757,.1319,1.3355;3.042,-.8023,.7267;-.0889,-.8155,.439;.0117,-1.1446,-.9084;.9964,-1.3439,1.1375;-1.283,-1.28,.9663; 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 551 RIJ-ON(X) (HFX calculated with O(N)) on functions 551 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 82 Dim 155 ENuc 553.2572027741 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 2.140e-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 0.005 sec Total time needed 0.012 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:-.9004,1.1807,.2895;2.0165,1.7111,-.3747;1.9386,1.5961,-1.3289;-3.1333,-.1289,-1.7131;-2.3426,-.4444,-2.1647;2.7207,1.0761,-.0948;-3.3012,-.8027,-1.045;-.0539,.6784,.6196;.7835,1.1315,.2109;-2.1093,1.8615,-.2018;-2.7068,1.9805,.5451;-2.5417,1.1831,-.7755;3.7377,-.1781,.4887;4.0757,.1319,1.3355;3.042,-.8023,.7267;-.0889,-.8155,.439;.0117,-1.1446,-.9084;.9964,-1.3439,1.1375;-1.283,-1.28,.9663; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM H O B F 1.2000 1.5200 1.9200 1.7300 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 1353 GEPOL Volume 939.2034 GEPOL Surface-area 702.6532 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -705.43844900 553.25720277 -1258.69565177 -2080.91239611 822.21674434 -0.05800276 -1406.55560949 701.11716049 2.00616343 40.999989123716 40.999989123716 81.999978247432 -44.220514966117 -3.737596069645 -47.958111035763 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.7380 -681.6239 -681.5831 -531.1532 -530.6707 -530.6301 -530.6209 -530.5781 -192.2449 -35.7103 -34.4258 -34.3396 -31.4849 -30.8077 -30.6561 -30.3514 -30.1720 -17.6572 -17.3628 -16.3627 -16.3507 -16.2063 -16.1943 -15.9808 -15.3045 -15.0482 -13.5477 -13.1435 -13.0339 -12.7850 -12.6338 -12.5127 -12.3358 -12.1085 -11.9142 -11.5433 -11.3108 -10.6037 -10.4518 -10.3874 -10.3258 3.2008 3.5931 4.7268 4.8849 5.9156 5.9477 6.9456 7.2638 7.7792 8.3641 8.6503 8.7491 10.1104 10.3949 11.3561 13.0210 13.8608 14.9466 22.0565 22.4494 22.5444 23.4330 23.8328 24.5018 25.1012 25.3488 25.6212 26.4054 26.6782 27.0601 27.6819 28.2081 28.8436 29.4180 29.9064 30.2405 30.8146 31.1626 31.3248 31.6777 32.0685 32.1580 32.6034 32.9038 33.0945 33.6322 33.8172 34.0639 34.4534 34.7048 35.4942 36.0651 36.4725 36.5304 37.0966 37.3517 38.1830 40.3594 40.5385 41.9899 45.0242 45.9593 46.2783 47.1028 47.4600 47.7094 47.8525 47.8608 48.0249 48.1082 48.2616 48.2867 48.5848 48.6466 48.7565 48.9426 49.0254 49.3738 49.6768 51.8190 52.3002 52.6088 52.9513 53.7452 55.4666 57.0231 60.1831 64.9444 65.5158 67.0043 67.2662 68.2716 68.6928 69.3768 69.9641 72.4617 72.8602 74.2482 74.5404 76.4429 80.0916 82.5226 87.9552 88.9030 89.0527 270.2347 687.3223 688.6636 693.3562 695.1212 698.5790 890.5753 891.3306 899.2958 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.526519 -0.898265 0.476032 -0.865728 0.474737 0.475900 0.474594 -0.818049 0.524743 -0.899660 0.476788 0.478775 -0.878208 0.473109 0.469893 0.697958 -0.397989 -0.398116 -0.393033 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.4735 8.8983 0.5240 8.8657 0.5253 0.5241 0.5254 8.8180 0.4753 8.8997 0.5232 0.5212 8.8782 0.5269 0.5301 4.3020 9.3980 9.3981 9.3930 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 0.5265 -0.8983 0.4760 -0.8657 0.4747 0.4759 0.4746 -0.8180 0.5247 -0.8997 0.4768 0.4788 -0.8782 0.4731 0.4699 0.6980 -0.3980 -0.3981 -0.3930 0.7432 1.6772 0.7588 1.6964 0.7630 0.7982 0.7619 1.8162 0.7452 1.6756 0.7580 0.7948 1.6782 0.7609 0.7817 3.6768 1.0053 1.0057 1.0054 0.7432 1.6772 0.7588 1.6964 0.7630 0.7982 0.7619 1.8162 0.7452 1.6756 0.7580 0.7948 1.6782 0.7609 0.7817 3.6768 1.0053 1.0057 1.0054 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.5009 0.2379 0.7578 0.6374 0.2343 0.7542 0.7561 0.1563 0.1605 0.5063 0.7534 0.7574 0.6372 0.7629 0.7308 0.9593 0.9224 0.9652 0 7 0 9 1 2 1 5 1 8 3 4 3 6 3 11 5 12 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006634305 -705.382632428015 0.97743 -1.08645 -0.10902 10.42530 -9.38272 1.04258 -3.84954 3.64036 -0.20918 1.06893 2.71700 Orca 5.0.3 RELEASE 1 2 3 4 4s 8s4p1d 8s4p1d 8s4p1d 2s 4s2p1d 4s2p1d 4s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 1 2 1 2 1 1 1 2 1 2 1 1 2 1 1 3 4 4 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:-.9004,1.1807,.2895;2.0165,1.7111,-.3747;1.9386,1.5961,-1.3289;-3.1333,-.1289,-1.7131;-2.3426,-.4444,-2.1647;2.7207,1.0761,-.0948;-3.3012,-.8027,-1.045;-.0539,.6784,.6196;.7835,1.1315,.2109;-2.1093,1.8615,-.2018;-2.7068,1.9805,.5451;-2.5417,1.1831,-.7755;3.7377,-.1781,.4887;4.0757,.1319,1.3355;3.042,-.8023,.7267;-.0889,-.8155,.439;.0117,-1.1446,-.9084;.9964,-1.3439,1.1375;-1.283,-1.28,.9663; 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 551 RIJ-ON(X) (HFX calculated with O(N)) on functions 551 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 82 Dim 155 ENuc 553.2572027741 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 2.140e-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 0.016 sec Total time needed 0.023 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:-.9004,1.1807,.2895;2.0165,1.7111,-.3747;1.9386,1.5961,-1.3289;-3.1333,-.1289,-1.7131;-2.3426,-.4444,-2.1647;2.7207,1.0761,-.0948;-3.3012,-.8027,-1.045;-.0539,.6784,.6196;.7835,1.1315,.2109;-2.1093,1.8615,-.2018;-2.7068,1.9805,.5451;-2.5417,1.1831,-.7755;3.7377,-.1781,.4887;4.0757,.1319,1.3355;3.042,-.8023,.7267;-.0889,-.8155,.439;.0117,-1.1446,-.9084;.9964,-1.3439,1.1375;-1.283,-1.28,.9663; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM H O B F 1.2000 1.5200 1.9200 1.7300 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 1353 GEPOL Volume 939.2034 GEPOL Surface-area 702.6532 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -705.43844792 553.25720277 -1258.69565069 -2080.91261291 822.21696222 -0.05800272 -1406.55575439 701.11730648 2.00616322 40.999989122314 40.999989122314 81.999978244628 -44.220513428533 -3.737595829313 -47.958109257846 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.7422 -681.6255 -681.5857 -531.1538 -530.6584 -530.6339 -530.6215 -530.5781 -192.2474 -35.7118 -34.4274 -34.3407 -31.4859 -30.8063 -30.6542 -30.3504 -30.1723 -17.6583 -17.3638 -16.3635 -16.3510 -16.2059 -16.1904 -15.9816 -15.3056 -15.0492 -13.5483 -13.1438 -13.0341 -12.7857 -12.6332 -12.5124 -12.3362 -12.1091 -11.9151 -11.5443 -11.3119 -10.6043 -10.4499 -10.3863 -10.3260 3.2016 3.5935 4.7271 4.8848 5.9168 5.9480 6.9452 7.2636 7.7791 8.3640 8.6498 8.7489 10.1096 10.3941 11.3549 13.0197 13.8598 14.9451 22.0561 22.4498 22.5442 23.4332 23.8329 24.5018 25.1012 25.3490 25.6213 26.4055 26.6799 27.0603 27.6826 28.2083 28.8438 29.4183 29.9059 30.2405 30.8169 31.1635 31.3246 31.6775 32.0676 32.1575 32.6029 32.9039 33.0943 33.6318 33.8168 34.0635 34.4531 34.7042 35.4939 36.0650 36.4723 36.5301 37.0964 37.3513 38.1830 40.3589 40.5380 41.9894 45.0234 45.9584 46.2775 47.1049 47.4593 47.7096 47.8522 47.8613 48.0247 48.1080 48.2638 48.2880 48.5845 48.6481 48.7561 48.9427 49.0250 49.3740 49.6759 51.8188 52.3006 52.6079 52.9513 53.7443 55.4659 57.0227 60.1820 64.9479 65.5158 67.0030 67.2649 68.2711 68.6922 69.3756 69.9629 72.4656 72.8602 74.2478 74.5398 76.4419 80.0905 82.5214 87.9540 88.9017 89.0511 270.2325 687.3269 688.6661 693.3569 695.1205 698.5779 890.5730 891.3279 899.2934 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.526527 -0.898260 0.476028 -0.865549 0.474654 0.475905 0.474551 -0.818008 0.524742 -0.899720 0.476825 0.478744 -0.878200 0.473101 0.469886 0.697941 -0.398001 -0.398143 -0.393023 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.4735 8.8983 0.5240 8.8655 0.5253 0.5241 0.5254 8.8180 0.4753 8.8997 0.5232 0.5213 8.8782 0.5269 0.5301 4.3021 9.3980 9.3981 9.3930 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 0.5265 -0.8983 0.4760 -0.8655 0.4747 0.4759 0.4746 -0.8180 0.5247 -0.8997 0.4768 0.4787 -0.8782 0.4731 0.4699 0.6979 -0.3980 -0.3981 -0.3930 0.7432 1.6772 0.7588 1.6966 0.7631 0.7982 0.7620 1.8163 0.7452 1.6755 0.7580 0.7949 1.6782 0.7609 0.7817 3.6768 1.0053 1.0056 1.0054 0.7432 1.6772 0.7588 1.6966 0.7631 0.7982 0.7620 1.8163 0.7452 1.6755 0.7580 0.7949 1.6782 0.7609 0.7817 3.6768 1.0053 1.0056 1.0054 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5009 0.2379 0.7578 0.6374 0.2343 0.7542 0.7561 0.1564 0.1605 0.5063 0.7534 0.7574 0.6372 0.7629 0.7308 0.9592 0.9224 0.9652 0 7 0 9 1 2 1 5 1 8 3 4 3 6 3 11 5 12 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006634305 -705.382631348907 0.97743 -1.08666 -0.10922 10.42530 -9.38275 1.04255 -3.84954 3.64042 -0.20912 1.06891 2.71695