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:-.7292,1.1633,.1193;2.1792,1.7231,.6107;2.677,1.4436,1.3868;-2.9134,-.4927,-1.7054;-2.2323,-1.0148,-2.1426;2.539,1.1858,-.1362;-3.0076,-.9125,-.8418;-.1252,.7467,.8521;.8179,1.1638,.7666;-1.5835,1.7355,-.9431;-2.1098,.9717,-1.2769;-2.2223,2.32,-.5211;2.9316,.1291,-1.4264;2.2323,-.5261,-1.3244;2.6936,.6055,-2.2285;-.1427,-.7612,.9132;.1418,-1.2999,-.3442;.8098,-1.154,1.8373;-1.4097,-1.1481,1.317; 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 554.5329223976 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 2.097e-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 0.010 sec Total time needed 0.018 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 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:-.7292,1.1633,.1193;2.1792,1.7231,.6107;2.677,1.4436,1.3868;-2.9134,-.4927,-1.7054;-2.2323,-1.0148,-2.1426;2.539,1.1858,-.1362;-3.0076,-.9125,-.8418;-.1252,.7467,.8521;.8179,1.1638,.7666;-1.5835,1.7355,-.9431;-2.1098,.9717,-1.2769;-2.2223,2.32,-.5211;2.9316,.1291,-1.4264;2.2323,-.5261,-1.3244;2.6936,.6055,-2.2285;-.1427,-.7612,.9132;.1418,-1.2999,-.3442;.8098,-1.154,1.8373;-1.4097,-1.1481,1.317; 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 1378 GEPOL Volume 940.5238 GEPOL Surface-area 709.8700 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -705.43663629 554.53292240 -1259.96955869 -2083.45945879 823.48990010 -0.06094715 -1406.56666033 701.13002404 2.00614239 40.999992312773 40.999992312773 81.999984625546 -44.222377073377 -3.737022494299 -47.959399567676 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 -681.6343 -681.5919 -681.5893 -531.1460 -530.6548 -530.6189 -530.6066 -530.6048 -192.2024 -35.6762 -34.3681 -34.3246 -31.4718 -30.8052 -30.6604 -30.3557 -30.1741 -17.6229 -17.3127 -16.3514 -16.3403 -16.2243 -16.1928 -15.9702 -15.2885 -15.0061 -13.5950 -13.1534 -12.9441 -12.7600 -12.6397 -12.4059 -12.3287 -12.0529 -11.9104 -11.5049 -11.2786 -10.6128 -10.4532 -10.4043 -10.3219 3.1450 3.5836 4.6344 4.9130 5.8443 5.9311 6.9406 7.0944 7.9014 8.3561 8.4208 8.8669 10.1198 10.4450 11.3386 13.2019 13.8446 15.0454 22.1633 22.4675 22.7777 23.4642 23.9968 24.3723 25.0932 25.2657 25.6657 26.4924 26.7086 26.9291 27.5835 28.1794 28.5624 29.4455 29.8119 30.0933 30.7849 31.1559 31.2369 31.5207 32.0906 32.2945 32.4389 32.6853 33.2574 33.5910 33.8939 33.9924 34.6775 35.0555 35.4354 35.8195 36.3715 36.6033 37.1665 37.3199 38.2924 39.4665 40.5662 41.8434 45.0757 45.9199 46.2740 46.9993 47.5055 47.7185 47.8314 47.8939 48.0491 48.0614 48.2660 48.3686 48.4747 48.6497 48.8548 48.9617 49.0833 49.1715 49.7034 51.7910 52.0731 52.5107 52.8285 53.7272 55.3848 57.2254 60.0929 64.9158 65.0272 67.0468 67.2710 68.3867 68.8137 69.5910 69.8278 72.4749 72.7206 74.3543 74.5762 76.4846 80.1983 82.5283 88.2236 88.8845 89.0956 270.1793 687.2035 688.3679 693.3655 695.1139 698.6198 890.6284 891.4287 899.5466 -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 0.525352 -0.898579 0.476013 -0.866282 0.474126 0.476839 0.473650 -0.820721 0.523934 -0.900365 0.477437 0.476505 -0.871291 0.470978 0.474484 0.697914 -0.405282 -0.392434 -0.392278 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 0.4746 8.8986 0.5240 8.8663 0.5259 0.5232 0.5264 8.8207 0.4761 8.9004 0.5226 0.5235 8.8713 0.5290 0.5255 4.3021 9.4053 9.3924 9.3923 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 0.5254 -0.8986 0.4760 -0.8663 0.4741 0.4768 0.4736 -0.8207 0.5239 -0.9004 0.4774 0.4765 -0.8713 0.4710 0.4745 0.6979 -0.4053 -0.3924 -0.3923 0.7444 1.6773 0.7591 1.6945 0.7612 0.7968 0.7656 1.8129 0.7466 1.6727 0.7963 0.7582 1.6857 0.7735 0.7593 3.6776 0.9970 1.0073 1.0067 0.7444 1.6773 0.7591 1.6945 0.7612 0.7968 0.7656 1.8129 0.7466 1.6727 0.7963 0.7582 1.6857 0.7735 0.7593 3.6776 0.9970 1.0073 1.0067 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5044 0.2358 0.7577 0.6376 0.2361 0.7586 0.7525 0.1555 0.1585 0.5060 0.7468 0.6398 0.7578 0.7446 0.7612 0.9274 0.9726 0.9625 0 7 0 9 1 2 1 5 1 8 3 4 3 6 3 10 5 12 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006610994 -705.382479340921 1.22357 -1.35159 -0.12802 10.30217 -8.98642 1.31575 -9.71894 7.96426 -1.75468 2.19693 5.58415 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:-.7338,1.1645,.1258;2.1802,1.7237,.61;2.6805,1.4476,1.3866;-2.9158,-.4891,-1.7096;-2.236,-1.0135,-2.1467;2.5403,1.1832,-.1352;-3.0178,-.9141,-.8507;-.127,.7489,.8569;.8164,1.1666,.7687;-1.5843,1.7369,-.9415;-2.1055,.9683,-1.2762;-2.2289,2.3191,-.5239;2.9304,.1251,-1.4238;2.2337,-.5337,-1.3272;2.6947,.6005,-2.2277;-.14,-.7583,.9158;.1454,-1.2879,-.3452;.8178,-1.1518,1.835;-1.4038,-1.1572,1.3214; 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 554.4142365608 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 2.100e-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 0.012 sec Total time needed 0.019 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:-.7338,1.1645,.1258;2.1802,1.7237,.61;2.6805,1.4476,1.3866;-2.9158,-.4891,-1.7096;-2.236,-1.0135,-2.1467;2.5403,1.1832,-.1352;-3.0178,-.9141,-.8507;-.127,.7489,.8569;.8164,1.1666,.7687;-1.5843,1.7369,-.9415;-2.1055,.9683,-1.2762;-2.2289,2.3191,-.5239;2.9304,.1251,-1.4238;2.2337,-.5337,-1.3272;2.6947,.6005,-2.2277;-.14,-.7583,.9158;.1454,-1.2879,-.3452;.8178,-1.1518,1.835;-1.4038,-1.1572,1.3214; 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 1375 GEPOL Volume 941.0606 GEPOL Surface-area 710.8215 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -705.43663162 554.41423656 -1259.85086818 -2083.24805258 823.39718441 -0.06097884 -1406.55608717 701.11945555 2.00615755 41.000001674305 41.000001674305 82.000003348609 -44.221289983874 -3.736911887953 -47.958201871826 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 -681.6240 -681.5905 -681.5875 -531.1452 -530.6564 -530.6216 -530.6083 -530.6024 -192.2044 -35.6699 -34.3606 -34.3200 -31.4680 -30.8005 -30.6624 -30.3513 -30.1691 -17.6193 -17.3111 -16.3386 -16.3263 -16.2201 -16.1986 -15.9645 -15.2869 -14.9983 -13.5971 -13.1549 -12.9442 -12.7587 -12.6429 -12.4021 -12.3239 -12.0509 -11.9062 -11.5014 -11.2721 -10.6100 -10.4544 -10.4047 -10.3223 3.1461 3.5834 4.6289 4.9102 5.8507 5.9318 6.9266 7.0907 7.8867 8.3451 8.4096 8.8749 10.1001 10.4480 11.3461 13.1740 13.8208 15.0331 22.1672 22.4669 22.7780 23.4636 24.0055 24.3646 25.0917 25.2650 25.6658 26.4923 26.7107 26.9432 27.5807 28.1857 28.5674 29.4404 29.8062 30.0987 30.7981 31.1641 31.2281 31.5224 32.0894 32.3110 32.4305 32.6821 33.2480 33.6019 33.8826 33.9814 34.6754 35.0544 35.4062 35.8105 36.3808 36.5868 37.1699 37.2908 38.2300 39.4627 40.5538 41.8182 45.0916 45.9201 46.2715 47.0052 47.5063 47.7150 47.8294 47.8821 48.0483 48.0580 48.2577 48.3670 48.4779 48.6295 48.8683 48.9442 49.0799 49.1700 49.6983 51.7827 52.0829 52.4968 52.8264 53.7139 55.3880 57.2443 60.1192 64.9304 65.0266 67.0681 67.2246 68.3715 68.7962 69.5717 69.8215 72.5002 72.7140 74.3393 74.5721 76.4169 80.1262 82.5401 88.1967 88.8771 89.0706 270.1744 687.1961 688.3545 693.3772 695.1081 698.6001 890.6185 891.4136 899.5326 -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 0.525369 -0.898650 0.475941 -0.866118 0.474293 0.476969 0.473804 -0.819982 0.524113 -0.900543 0.477510 0.476361 -0.871335 0.470936 0.474502 0.697981 -0.405268 -0.393025 -0.392858 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 0.4746 8.8987 0.5241 8.8661 0.5257 0.5230 0.5262 8.8200 0.4759 8.9005 0.5225 0.5236 8.8713 0.5291 0.5255 4.3020 9.4053 9.3930 9.3929 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 0.5254 -0.8987 0.4759 -0.8661 0.4743 0.4770 0.4738 -0.8200 0.5241 -0.9005 0.4775 0.4764 -0.8713 0.4709 0.4745 0.6980 -0.4053 -0.3930 -0.3929 0.7445 1.6773 0.7591 1.6949 0.7610 0.7966 0.7652 1.8142 0.7464 1.6726 0.7961 0.7583 1.6857 0.7736 0.7593 3.6776 0.9967 1.0065 1.0063 0.7445 1.6773 0.7591 1.6949 0.7610 0.7966 0.7652 1.8142 0.7464 1.6726 0.7961 0.7583 1.6857 0.7736 0.7593 3.6776 0.9967 1.0065 1.0063 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.5044 0.2360 0.7578 0.6375 0.2359 0.7585 0.7528 0.1557 0.1584 0.5060 0.7480 0.6393 0.7580 0.7445 0.7612 0.9271 0.9718 0.9626 0 7 0 9 1 2 1 5 1 8 3 4 3 6 3 10 5 12 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006604851 -705.382480699725 1.18119 -1.32691 -0.14572 10.27755 -8.97612 1.30143 -9.73301 7.96839 -1.76461 2.19746 5.58550 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:-.7338,1.1645,.1258;2.1802,1.7237,.61;2.6805,1.4476,1.3866;-2.9158,-.4891,-1.7096;-2.236,-1.0135,-2.1467;2.5403,1.1832,-.1352;-3.0178,-.9141,-.8507;-.127,.7489,.8569;.8164,1.1666,.7687;-1.5843,1.7369,-.9415;-2.1055,.9683,-1.2762;-2.2289,2.3191,-.5239;2.9304,.1251,-1.4238;2.2337,-.5337,-1.3272;2.6947,.6005,-2.2277;-.14,-.7583,.9158;.1454,-1.2879,-.3452;.8178,-1.1518,1.835;-1.4038,-1.1572,1.3214; 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 554.4142365608 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 2.100e-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 0.005 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:-.7338,1.1645,.1258;2.1802,1.7237,.61;2.6805,1.4476,1.3866;-2.9158,-.4891,-1.7096;-2.236,-1.0135,-2.1467;2.5403,1.1832,-.1352;-3.0178,-.9141,-.8507;-.127,.7489,.8569;.8164,1.1666,.7687;-1.5843,1.7369,-.9415;-2.1055,.9683,-1.2762;-2.2289,2.3191,-.5239;2.9304,.1251,-1.4238;2.2337,-.5337,-1.3272;2.6947,.6005,-2.2277;-.14,-.7583,.9158;.1454,-1.2879,-.3452;.8178,-1.1518,1.835;-1.4038,-1.1572,1.3214; 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 1375 GEPOL Volume 941.0606 GEPOL Surface-area 710.8215 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -705.43665990 554.41423656 -1259.85089646 -2083.24950590 823.39860944 -0.06097862 -1406.55803866 701.12137876 2.00615483 41.000001673147 41.000001673147 82.000003346293 -44.221341335845 -3.736913005809 -47.958254341654 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 -681.6259 -681.5941 -681.5882 -531.1476 -530.6527 -530.6211 -530.6124 -530.6111 -192.2044 -35.6705 -34.3611 -34.3208 -31.4700 -30.8015 -30.6623 -30.3524 -30.1710 -17.6202 -17.3128 -16.3404 -16.3287 -16.2201 -16.1975 -15.9652 -15.2877 -14.9989 -13.5984 -13.1557 -12.9449 -12.7592 -12.6428 -12.4028 -12.3250 -12.0517 -11.9070 -11.5020 -11.2737 -10.6122 -10.4544 -10.4048 -10.3240 3.1457 3.5832 4.6282 4.9095 5.8509 5.9318 6.9263 7.0901 7.8866 8.3444 8.4089 8.8738 10.0984 10.4473 11.3456 13.1737 13.8206 15.0326 22.1659 22.4662 22.7773 23.4631 24.0049 24.3639 25.0910 25.2641 25.6648 26.4916 26.7103 26.9428 27.5800 28.1851 28.5670 29.4400 29.8058 30.0984 30.7985 31.1637 31.2276 31.5220 32.0881 32.3100 32.4296 32.6815 33.2477 33.6014 33.8819 33.9801 34.6751 35.0543 35.4059 35.8097 36.3805 36.5864 37.1698 37.2902 38.2296 39.4623 40.5531 41.8173 45.0909 45.9197 46.2711 47.0050 47.5047 47.7152 47.8278 47.8811 48.0471 48.0571 48.2582 48.3664 48.4768 48.6291 48.8671 48.9437 49.0795 49.1700 49.6963 51.7820 52.0823 52.4959 52.8256 53.7124 55.3874 57.2436 60.1187 64.9311 65.0266 67.0676 67.2241 68.3702 68.7941 69.5713 69.8211 72.5012 72.7140 74.3377 74.5700 76.4152 80.1244 82.5393 88.1963 88.8770 89.0699 270.1744 687.1956 688.3550 693.3749 695.1038 698.5971 890.6168 891.4119 899.5309 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 0.525391 -0.898688 0.475959 -0.866046 0.474260 0.476981 0.473811 -0.819969 0.524105 -0.900664 0.477531 0.476406 -0.871317 0.470934 0.474486 0.698030 -0.405284 -0.393032 -0.392894 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 0.4746 8.8987 0.5240 8.8660 0.5257 0.5230 0.5262 8.8200 0.4759 8.9007 0.5225 0.5236 8.8713 0.5291 0.5255 4.3020 9.4053 9.3930 9.3929 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 0.5254 -0.8987 0.4760 -0.8660 0.4743 0.4770 0.4738 -0.8200 0.5241 -0.9007 0.4775 0.4764 -0.8713 0.4709 0.4745 0.6980 -0.4053 -0.3930 -0.3929 0.7445 1.6773 0.7591 1.6950 0.7610 0.7966 0.7652 1.8142 0.7464 1.6725 0.7961 0.7583 1.6857 0.7736 0.7593 3.6775 0.9967 1.0065 1.0062 0.7445 1.6773 0.7591 1.6950 0.7610 0.7966 0.7652 1.8142 0.7464 1.6725 0.7961 0.7583 1.6857 0.7736 0.7593 3.6775 0.9967 1.0065 1.0062 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5044 0.2359 0.7578 0.6374 0.2358 0.7585 0.7528 0.1558 0.1584 0.5060 0.7480 0.6393 0.7579 0.7445 0.7612 0.9271 0.9718 0.9625 0 7 0 9 1 2 1 5 1 8 3 4 3 6 3 10 5 12 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006604851 -705.382508985241 1.18119 -1.32699 -0.14580 10.27755 -8.97625 1.30130 -9.73301 7.96846 -1.76455 2.19733 5.58518