Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 4s 8s4p1d 8s4p1d 4s2p1d 2s 4s2p1d 4s2p1d 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 O H H H O H O H H H O H O H H O H H O H H B F F F 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 3 4 4 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.3055,1.8298,1.3861;1.0695,1.1374,1.5269;.4741,2.2106,.441;2.6646,.4374,.7184;1.5593,-1.457,-1.8527;1.4561,-1.8218,-.9537;-1.9463,.691,1.1114;-.5895,1.3366,1.3341;.6782,-1.1334,-2.0693;-2.4842,.6208,1.9071;2.2363,.2228,1.5691;1.8701,-.6775,1.4238;1.1263,-2.1533,.8355;1.3136,-3.0136,1.2259;.1636,-2.0446,.8798;.8104,2.5987,-.9769;1.5838,2.0095,-1.1505;.0961,2.2286,-1.509;2.8217,.8238,-1.1376;2.4185,-.0121,-1.4726;3.6227,.9647,-1.652;-2.125,-.4155,.1881;-1.6426,-1.6401,.7396;-3.4721,-.6076,-.1327;-1.389,-.1279,-.9674; 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 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 806.2889623701 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 2.049e-02 Time for diagonalization 0.012 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 sec Total time needed 0.025 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" 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.3055,1.8298,1.3861;1.0695,1.1374,1.5269;.4741,2.2106,.441;2.6646,.4374,.7184;1.5593,-1.457,-1.8527;1.4561,-1.8218,-.9537;-1.9463,.691,1.1114;-.5895,1.3366,1.3341;.6782,-1.1334,-2.0693;-2.4842,.6208,1.9071;2.2363,.2228,1.5691;1.8701,-.6775,1.4238;1.1263,-2.1533,.8355;1.3136,-3.0136,1.2259;.1636,-2.0446,.8798;.8104,2.5987,-.9769;1.5838,2.0095,-1.1505;.0961,2.2286,-1.509;2.8217,.8238,-1.1376;2.4185,-.0121,-1.4726;3.6227,.9647,-1.652;-2.125,-.4155,.1881;-1.6426,-1.6401,.7396;-3.4721,-.6076,-.1327;-1.389,-.1279,-.9674; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H B F 1.5200 1.2000 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 1759 GEPOL Volume 1143.3928 GEPOL Surface-area 829.0702 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -858.02922028 806.28896237 -1664.31818265 -2795.70539561 1131.38721296 -0.06937314 -1710.70860365 852.67938337 2.00627415 50.999979507944 50.999979507944 101.999959015888 -54.238492902289 -4.638147174767 -58.876640077056 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.5133 -681.3898 -681.2680 -531.4298 -530.7334 -530.5674 -530.4277 -530.4250 -530.2786 -530.1962 -191.8075 -35.3490 -34.0824 -34.0063 -31.9063 -30.7804 -30.6082 -30.3340 -30.2483 -29.9500 -29.8553 -17.3492 -17.1531 -16.8768 -16.5523 -16.3994 -16.2028 -16.0933 -15.9441 -15.6952 -15.0035 -14.8521 -13.6154 -13.4309 -12.9893 -12.7801 -12.7068 -12.5409 -12.4745 -12.2726 -11.9241 -11.7656 -11.6921 -11.2994 -11.0199 -10.5160 -10.4498 -10.3562 -10.3004 -10.1567 -10.0706 2.7890 4.0124 4.3787 4.6924 5.0960 5.9679 6.5671 7.2132 7.3407 7.6661 7.9196 8.4417 8.7240 8.9422 9.2288 9.8666 10.0718 10.6255 12.5650 12.8903 13.9409 15.0564 20.8296 21.4592 22.7891 22.9288 23.6436 23.7288 24.1403 24.5511 24.7824 25.1700 25.6817 25.8268 26.3598 26.4954 27.1928 27.5620 27.6105 27.9947 28.5163 29.3698 29.6245 30.0072 30.2244 30.6130 30.8871 31.1937 31.4759 31.6239 32.1553 32.2471 32.6795 33.0745 33.2984 33.3518 33.5127 34.1146 34.3826 35.0577 35.3109 35.5129 35.8621 36.2112 36.5242 36.7287 37.4167 37.7548 37.9048 38.9276 39.4468 40.1401 41.5691 42.1694 45.0140 46.3384 46.5088 46.8260 47.3061 47.5684 47.7142 47.9062 47.9994 48.0511 48.1757 48.2245 48.3627 48.4039 48.4371 48.6362 48.8058 48.8530 49.0880 49.1560 49.2168 49.4175 49.7678 50.7792 50.9472 51.2430 51.8738 52.2425 53.1861 53.3149 53.9694 54.5223 54.8381 56.4330 62.6479 65.7300 67.0167 67.1901 67.2176 68.2213 68.4850 68.8568 69.7235 70.8332 72.8861 73.2665 73.7106 74.0888 74.2635 74.8295 74.9429 78.1877 78.8864 83.6633 87.2072 88.8877 89.2354 270.7510 687.1298 691.0920 692.4599 694.1149 694.8249 695.8096 698.4095 889.9975 891.0000 898.4362 -0.0000000 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.907313 0.501696 0.499711 0.465707 -0.903522 0.464813 -0.769546 0.524145 0.459265 0.483264 -0.922488 0.474719 -0.881229 0.481518 0.483707 -0.899813 0.477019 0.471726 -0.897659 0.471326 0.473634 0.697824 -0.426912 -0.408874 -0.412718 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 O H H H O H O H H H O H O H H O H H O H H B F F F 8.9073 0.4983 0.5003 0.5343 8.9035 0.5352 8.7695 0.4759 0.5407 0.5167 8.9225 0.5253 8.8812 0.5185 0.5163 8.8998 0.5230 0.5283 8.8977 0.5287 0.5264 4.3022 9.4269 9.4089 9.4127 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 -0.9073 0.5017 0.4997 0.4657 -0.9035 0.4648 -0.7695 0.5241 0.4593 0.4833 -0.9225 0.4747 -0.8812 0.4815 0.4837 -0.8998 0.4770 0.4717 -0.8977 0.4713 0.4736 0.6978 -0.4269 -0.4089 -0.4127 1.6793 0.7751 0.7771 0.8019 1.6462 0.8034 1.8727 0.7503 0.7818 0.7467 1.6518 0.7971 1.7160 0.7544 0.7792 1.6717 0.7965 0.7663 1.6921 0.8022 0.7615 3.6630 0.9802 0.9851 0.9804 1.6793 0.7751 0.7771 0.8019 1.6462 0.8034 1.8727 0.7503 0.7818 0.7467 1.6518 0.7971 1.7160 0.7544 0.7792 1.6717 0.7965 0.7663 1.6921 0.8022 0.7615 3.6630 0.9802 0.9851 0.9804 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5242 0.5426 0.5414 0.2508 0.2352 0.6903 0.1107 0.6866 0.7627 0.1649 0.1167 0.2029 0.7375 0.8947 0.6619 0.1345 0.7526 0.6762 0.6426 0.7572 0.1517 0.6338 0.7589 0.8457 0.9536 0.9155 0 1 0 2 0 7 1 10 2 15 3 10 3 18 4 5 4 8 4 19 5 12 6 7 6 9 6 21 10 11 11 12 12 13 12 14 15 16 15 17 16 18 18 19 18 20 21 22 21 23 21 24 -0.010164613 -857.950159159004 22.25981 -19.36450 2.89531 4.98061 -5.34134 -0.36073 0.27514 -0.05370 0.22144 2.92609 7.43753 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 4s 8s4p1d 8s4p1d 4s2p1d 2s 4s2p1d 4s2p1d 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 O H H H O H O H H H O H O H H O H H O H H B F F F 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 3 4 4 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.3039,1.8311,1.3854;1.0681,1.1392,1.5272;.4727,2.2114,.4403;2.6644,.439,.7205;1.5614,-1.4596,-1.8486;1.4555,-1.8247,-.9501;-1.947,.6906,1.1128;-.5903,1.3365,1.3323;.6813,-1.135,-2.0672;-2.4744,.6093,1.9146;2.235,.2243,1.5706;1.8687,-.6755,1.4241;1.1264,-2.1535,.8334;1.3144,-3.0114,1.2283;.1637,-2.0456,.878;.8117,2.5986,-.9781;1.5846,2.0079,-1.1496;.0978,2.2283,-1.5104;2.8213,.8205,-1.1356;2.4097,-.0086,-1.4782;3.6219,.9598,-1.651;-2.1249,-.4127,.1858;-1.6374,-1.6373,.7295;-3.4728,-.607,-.1306;-1.3938,-.118,-.9711; 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 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 806.4417554662 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 2.046e-02 Time for diagonalization 0.011 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 0.024 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" 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.3039,1.8311,1.3854;1.0681,1.1392,1.5272;.4727,2.2114,.4403;2.6644,.439,.7205;1.5614,-1.4596,-1.8486;1.4555,-1.8247,-.9501;-1.947,.6906,1.1128;-.5903,1.3365,1.3323;.6813,-1.135,-2.0672;-2.4744,.6093,1.9146;2.235,.2243,1.5706;1.8687,-.6755,1.4241;1.1264,-2.1535,.8334;1.3144,-3.0114,1.2283;.1637,-2.0456,.878;.8117,2.5986,-.9781;1.5846,2.0079,-1.1496;.0978,2.2283,-1.5104;2.8213,.8205,-1.1356;2.4097,-.0086,-1.4782;3.6219,.9598,-1.651;-2.1249,-.4127,.1858;-1.6374,-1.6373,.7295;-3.4728,-.607,-.1306;-1.3938,-.118,-.9711; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H B F 1.5200 1.2000 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 1759 GEPOL Volume 1143.2955 GEPOL Surface-area 828.9808 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02928533 806.44175547 -1664.47104079 -2795.99995581 1131.52891502 -0.06949316 -1710.71297789 852.68369256 2.00626914 50.999981117569 50.999981117569 101.999962235138 -54.239119784250 -4.638280195594 -58.877399979844 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.5259 -681.3871 -681.2656 -531.4332 -530.7299 -530.5668 -530.4262 -530.4247 -530.2756 -530.1808 -191.8052 -35.3547 -34.0870 -34.0086 -31.9089 -30.7829 -30.6070 -30.3339 -30.2496 -29.9466 -29.8528 -17.3490 -17.1517 -16.8786 -16.5556 -16.3988 -16.1947 -16.0930 -15.9515 -15.6951 -15.0071 -14.8537 -13.6150 -13.4327 -12.9861 -12.7845 -12.7106 -12.5452 -12.4745 -12.2779 -11.9258 -11.7643 -11.6908 -11.3005 -11.0204 -10.5153 -10.4498 -10.3562 -10.2992 -10.1535 -10.0665 2.7909 4.0152 4.3811 4.6931 5.0977 5.9682 6.5743 7.2145 7.3440 7.6710 7.9312 8.4497 8.7280 8.9400 9.2337 9.8659 10.0674 10.6328 12.5703 12.9008 13.9371 15.0622 20.8296 21.4559 22.7773 22.9313 23.6397 23.7313 24.1366 24.5583 24.7783 25.1633 25.6778 25.8290 26.3634 26.4931 27.1938 27.5699 27.6219 27.9966 28.5146 29.3760 29.6330 30.0027 30.2219 30.6170 30.8977 31.1784 31.4820 31.6252 32.1585 32.2460 32.6758 33.0703 33.3035 33.3458 33.5163 34.1243 34.3858 35.0598 35.3175 35.5100 35.8828 36.2217 36.5254 36.7469 37.4177 37.7651 37.9214 38.9317 39.4319 40.1540 41.5395 42.1628 45.0261 46.3498 46.5147 46.8260 47.2837 47.5717 47.7104 47.9057 47.9962 48.0498 48.1790 48.2316 48.3803 48.4030 48.4495 48.6420 48.8005 48.8506 49.0886 49.1570 49.2238 49.4141 49.7641 50.7665 50.9504 51.2535 51.8794 52.2491 53.1694 53.3195 53.9683 54.5143 54.8427 56.4316 62.6612 65.7620 67.0596 67.1734 67.2647 68.2245 68.4866 68.8767 69.7115 70.8324 72.8899 73.2686 73.7214 74.1087 74.3046 74.8410 74.9358 78.1890 78.8749 83.6686 87.2248 88.8886 89.2537 270.7720 687.1371 691.0966 692.4774 694.1378 694.8299 695.8278 698.4113 890.0196 890.9985 898.4441 0.0000000 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.907297 0.501677 0.499679 0.465779 -0.903753 0.464993 -0.769220 0.524148 0.459335 0.483232 -0.922447 0.474631 -0.881175 0.481532 0.483792 -0.899869 0.476936 0.471629 -0.897740 0.471333 0.473561 0.696950 -0.426014 -0.408872 -0.412819 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 O H H H O H O H H H O H O H H O H H O H H B F F F 8.9073 0.4983 0.5003 0.5342 8.9038 0.5350 8.7692 0.4759 0.5407 0.5168 8.9224 0.5254 8.8812 0.5185 0.5162 8.8999 0.5231 0.5284 8.8977 0.5287 0.5264 4.3030 9.4260 9.4089 9.4128 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 -0.9073 0.5017 0.4997 0.4658 -0.9038 0.4650 -0.7692 0.5241 0.4593 0.4832 -0.9224 0.4746 -0.8812 0.4815 0.4838 -0.8999 0.4769 0.4716 -0.8977 0.4713 0.4736 0.6970 -0.4260 -0.4089 -0.4128 1.6793 0.7752 0.7772 0.8018 1.6461 0.8034 1.8732 0.7503 0.7815 0.7467 1.6519 0.7971 1.7164 0.7544 0.7791 1.6716 0.7966 0.7664 1.6921 0.8021 0.7616 3.6641 0.9814 0.9849 0.9801 1.6793 0.7752 0.7772 0.8018 1.6461 0.8034 1.8732 0.7503 0.7815 0.7467 1.6519 0.7971 1.7164 0.7544 0.7791 1.6716 0.7966 0.7664 1.6921 0.8021 0.7616 3.6641 0.9814 0.9849 0.9801 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.5243 0.5429 0.5410 0.2508 0.2350 0.6902 0.1108 0.6859 0.7628 0.1654 0.1175 0.2033 0.7375 0.8947 0.6622 0.1342 0.7526 0.6760 0.6425 0.7572 0.1518 0.6334 0.7590 0.8468 0.9536 0.9155 0 1 0 2 0 7 1 10 2 15 3 10 3 18 4 5 4 8 4 19 5 12 6 7 6 9 6 21 10 11 11 12 12 13 12 14 15 16 15 17 16 18 18 19 18 20 21 22 21 23 21 24 -0.010168123 -857.950157168511 22.26160 -19.36512 2.89648 4.94447 -5.31902 -0.37455 0.30422 -0.07373 0.23049 2.92968 7.44666 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 4s 8s4p1d 8s4p1d 4s2p1d 2s 4s2p1d 4s2p1d 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 O H H H O H O H H H O H O H H O H H O H H B F F F 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 3 4 4 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.3016,1.8342,1.3846;1.0649,1.1417,1.5272;.4706,2.2137,.4399;2.6609,.4422,.7216;1.5601,-1.4616,-1.8433;1.4543,-1.827,-.9444;-1.9468,.69,1.115;-.5924,1.3386,1.3307;.6812,-1.1343,-2.0611;-2.4538,.5873,1.9285;2.2328,.2279,1.5725;1.8662,-.6715,1.4258;1.1262,-2.1531,.8274;1.3156,-3.0083,1.2274;.1634,-2.0467,.8724;.811,2.5981,-.9813;1.5825,2.0051,-1.1515;.0965,2.2281,-1.5127;2.8161,.8176,-1.1368;2.4123,-.0209,-1.4669;3.6181,.9537,-1.651;-2.1224,-.4078,.1815;-1.6294,-1.632,.7148;-3.4709,-.6041,-.1314;-1.3966,-.1031,-.9766; 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 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 806.9300637326 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 2.040e-02 Time for diagonalization 0.012 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.024 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" 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.3016,1.8342,1.3846;1.0649,1.1417,1.5272;.4706,2.2137,.4399;2.6609,.4422,.7216;1.5601,-1.4616,-1.8433;1.4543,-1.827,-.9444;-1.9468,.69,1.115;-.5924,1.3386,1.3307;.6812,-1.1343,-2.0611;-2.4538,.5873,1.9285;2.2328,.2279,1.5725;1.8662,-.6715,1.4258;1.1262,-2.1531,.8274;1.3156,-3.0083,1.2274;.1634,-2.0467,.8724;.811,2.5981,-.9813;1.5825,2.0051,-1.1515;.0965,2.2281,-1.5127;2.8161,.8176,-1.1368;2.4123,-.0209,-1.4669;3.6181,.9537,-1.651;-2.1224,-.4078,.1815;-1.6294,-1.632,.7148;-3.4709,-.6041,-.1314;-1.3966,-.1031,-.9766; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H B F 1.5200 1.2000 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 1755 GEPOL Volume 1142.9609 GEPOL Surface-area 828.2842 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -858.02950389 806.93006373 -1664.95956763 -2796.95296415 1131.99339653 -0.06960146 -1710.71866951 852.68916562 2.00626294 50.999981634116 50.999981634116 101.999963268233 -54.239751550884 -4.638506860101 -58.878258410985 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.5371 -681.3873 -681.2606 -531.4337 -530.7322 -530.5594 -530.4317 -530.4198 -530.2695 -530.1891 -191.8003 -35.3647 -34.0975 -34.0096 -31.9114 -30.7886 -30.6024 -30.3344 -30.2515 -29.9440 -29.8510 -17.3502 -17.1488 -16.8799 -16.5626 -16.3925 -16.1962 -16.0922 -15.9540 -15.6966 -15.0139 -14.8584 -13.6132 -13.4383 -12.9904 -12.7911 -12.7204 -12.5513 -12.4762 -12.2750 -11.9284 -11.7646 -11.6898 -11.3025 -11.0272 -10.5161 -10.4451 -10.3602 -10.2933 -10.1500 -10.0680 2.7948 4.0213 4.3791 4.6946 5.1018 5.9656 6.5836 7.2150 7.3482 7.6799 7.9480 8.4696 8.7412 8.9262 9.2602 9.8714 10.0628 10.6408 12.5841 12.9180 13.9257 15.0699 20.8274 21.4558 22.7759 22.9183 23.6477 23.7369 24.1336 24.5490 24.7637 25.1670 25.6698 25.8285 26.3656 26.4824 27.1908 27.5789 27.6262 28.0087 28.5061 29.3875 29.6526 29.9967 30.2286 30.6235 30.8922 31.1844 31.5028 31.6202 32.1606 32.2513 32.6744 33.0706 33.3017 33.3353 33.5268 34.1427 34.3938 35.0679 35.3254 35.5137 35.9167 36.2343 36.5282 36.7920 37.4224 37.7809 37.9479 38.9548 39.4373 40.1733 41.4682 42.1616 45.0468 46.3658 46.5264 46.8243 47.2415 47.5761 47.6985 47.9092 47.9924 48.0464 48.1818 48.2408 48.4011 48.4232 48.4692 48.6379 48.8039 48.8538 49.0792 49.1636 49.2366 49.4131 49.7593 50.7654 50.9529 51.2763 51.8930 52.2533 53.1693 53.3121 53.9690 54.4895 54.8463 56.4241 62.6786 65.8152 67.0940 67.1554 67.3336 68.2456 68.4777 68.9064 69.7539 70.8203 72.8955 73.2946 73.7927 74.1277 74.3014 74.8715 74.9635 78.1959 78.8633 83.6827 87.2589 88.8937 89.2770 270.8085 687.1498 691.1173 692.5167 694.1656 694.8553 695.8437 698.4150 890.0611 890.9959 898.4608 0.0000000 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.907135 0.501625 0.499564 0.465766 -0.904398 0.465643 -0.769034 0.524174 0.459255 0.483329 -0.921978 0.474501 -0.881168 0.481606 0.484034 -0.900248 0.476872 0.471342 -0.898358 0.471471 0.473395 0.695993 -0.424203 -0.408915 -0.413134 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 O H H H O H O H H H O H O H H O H H O H H B F F F 8.9071 0.4984 0.5004 0.5342 8.9044 0.5344 8.7690 0.4758 0.5407 0.5167 8.9220 0.5255 8.8812 0.5184 0.5160 8.9002 0.5231 0.5287 8.8984 0.5285 0.5266 4.3040 9.4242 9.4089 9.4131 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 -0.9071 0.5016 0.4996 0.4658 -0.9044 0.4656 -0.7690 0.5242 0.4593 0.4833 -0.9220 0.4745 -0.8812 0.4816 0.4840 -0.9002 0.4769 0.4713 -0.8984 0.4715 0.4734 0.6960 -0.4242 -0.4089 -0.4131 1.6795 0.7752 0.7775 0.8018 1.6458 0.8030 1.8735 0.7502 0.7816 0.7466 1.6524 0.7971 1.7170 0.7543 0.7788 1.6711 0.7967 0.7668 1.6912 0.8021 0.7618 3.6654 0.9838 0.9846 0.9797 1.6795 0.7752 0.7775 0.8018 1.6458 0.8030 1.8735 0.7502 0.7816 0.7466 1.6524 0.7971 1.7170 0.7543 0.7788 1.6711 0.7967 0.7668 1.6912 0.8021 0.7618 3.6654 0.9838 0.9846 0.9797 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.5245 0.5436 0.5402 0.2506 0.2346 0.6902 0.1109 0.6837 0.7628 0.1668 0.1193 0.2041 0.7375 0.8943 0.6631 0.1334 0.7525 0.6755 0.6424 0.7573 0.1521 0.6319 0.7591 0.8489 0.9535 0.9149 0 1 0 2 0 7 1 10 2 15 3 10 3 18 4 5 4 8 4 19 5 12 6 7 6 9 6 21 10 11 11 12 12 13 12 14 15 16 15 17 16 18 18 19 18 20 21 22 21 23 21 24 -0.010181003 -857.950208505285 22.25607 -19.34560 2.91046 4.86843 -5.28874 -0.42032 0.37449 -0.09951 0.27498 2.95349 7.50717 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 4s 8s4p1d 8s4p1d 4s2p1d 2s 4s2p1d 4s2p1d 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 O H H H O H O H H H O H O H H O H H O H H B F F F 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 3 4 4 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.2968,1.842,1.3825;1.0615,1.1526,1.5304;.468,2.2189,.4383;2.6557,.4466,.7255;1.5584,-1.4656,-1.8331;1.4519,-1.8306,-.9328;-1.945,.6886,1.1189;-.5954,1.3411,1.326;.6803,-1.1367,-2.0521;-2.4118,.5458,1.9537;2.227,.2341,1.5767;1.8604,-.6646,1.4298;1.126,-2.1523,.8189;1.3159,-3.0047,1.2248;.1626,-2.047,.8613;.8114,2.5978,-.9877;1.5808,2.0003,-1.1531;.096,2.2265,-1.517;2.809,.8092,-1.1333;2.4018,-.0298,-1.4612;3.6115,.9405,-1.648;-2.1175,-.4006,.1739;-1.618,-1.6255,.6927;-3.4664,-.5993,-.1375;-1.3991,-.0799,-.9855; 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 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 807.6802714758 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 2.030e-02 Time for diagonalization 0.012 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 0.030 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" 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.2968,1.842,1.3825;1.0615,1.1526,1.5304;.468,2.2189,.4383;2.6557,.4466,.7255;1.5584,-1.4656,-1.8331;1.4519,-1.8306,-.9328;-1.945,.6886,1.1189;-.5954,1.3411,1.326;.6803,-1.1367,-2.0521;-2.4118,.5458,1.9537;2.227,.2341,1.5767;1.8604,-.6646,1.4298;1.126,-2.1523,.8189;1.3159,-3.0047,1.2248;.1626,-2.047,.8613;.8114,2.5978,-.9877;1.5808,2.0003,-1.1531;.096,2.2265,-1.517;2.809,.8092,-1.1333;2.4018,-.0298,-1.4612;3.6115,.9405,-1.648;-2.1175,-.4006,.1739;-1.618,-1.6255,.6927;-3.4664,-.5993,-.1375;-1.3991,-.0799,-.9855; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H B F 1.5200 1.2000 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 1756 GEPOL Volume 1142.7112 GEPOL Surface-area 827.3025 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02982353 807.68027148 -1665.71009500 -2798.41769148 1132.70759648 -0.06981928 -1710.71710850 852.68728498 2.00626553 50.999978871998 50.999978871998 101.999957743996 -54.239320965567 -4.638759252459 -58.878080218026 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.5634 -681.3911 -681.2548 -531.4356 -530.7388 -530.5508 -530.4337 -530.4102 -530.2639 -530.2161 -191.8062 -35.3790 -34.1183 -34.0069 -31.9137 -30.7960 -30.5933 -30.3330 -30.2481 -29.9357 -29.8427 -17.3544 -17.1377 -16.8809 -16.5758 -16.3833 -16.1863 -16.0890 -15.9575 -15.6967 -15.0230 -14.8633 -13.6117 -13.4469 -12.9895 -12.8055 -12.7333 -12.5607 -12.4805 -12.2761 -11.9321 -11.7670 -11.6840 -11.3072 -11.0447 -10.5174 -10.4385 -10.3598 -10.2845 -10.1403 -10.0749 2.7994 4.0278 4.3658 4.6952 5.1019 5.9624 6.5937 7.2216 7.3538 7.6866 7.9724 8.4944 8.7563 8.9113 9.2923 9.8791 10.0492 10.6458 12.6035 12.9263 13.8968 15.0640 20.8264 21.4512 22.7513 22.9125 23.6478 23.7405 24.1219 24.5468 24.7343 25.1644 25.6472 25.8301 26.3653 26.4551 27.1866 27.5863 27.6388 28.0206 28.4835 29.3999 29.6859 29.9846 30.2388 30.6344 30.9109 31.1714 31.5375 31.6024 32.1697 32.2602 32.6675 33.0779 33.2921 33.3160 33.5381 34.1815 34.3981 35.0804 35.3411 35.5138 35.9804 36.2598 36.5255 36.8676 37.4217 37.8046 37.9883 38.9828 39.4301 40.1992 41.3100 42.1661 45.0470 46.3458 46.5523 46.8275 47.1551 47.5768 47.6922 47.9159 47.9908 48.0391 48.1809 48.2503 48.4061 48.4431 48.5528 48.6559 48.8020 48.8539 49.0653 49.1762 49.2415 49.4120 49.7490 50.7504 50.9705 51.3041 51.8939 52.2726 53.1431 53.3055 53.9687 54.4465 54.8391 56.3848 62.6653 65.8669 66.9153 67.3036 67.4558 68.2549 68.4591 68.9498 69.7910 70.7705 72.8867 73.2696 73.8861 74.1486 74.3484 74.8657 75.0287 78.2067 78.8423 83.6865 87.2814 88.9147 89.2578 270.8178 687.1720 691.1280 692.5849 694.2114 694.8835 695.8881 698.4164 890.0844 890.9917 898.4704 -0.0000000 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.907069 0.501590 0.499330 0.465839 -0.905496 0.466510 -0.769015 0.524311 0.459203 0.483653 -0.921641 0.474225 -0.881274 0.481835 0.484544 -0.900707 0.476651 0.470902 -0.899102 0.471639 0.473093 0.695817 -0.422343 -0.408896 -0.413599 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 O H H H O H O H H H O H O H H O H H O H H B F F F 8.9071 0.4984 0.5007 0.5342 8.9055 0.5335 8.7690 0.4757 0.5408 0.5163 8.9216 0.5258 8.8813 0.5182 0.5155 8.9007 0.5233 0.5291 8.8991 0.5284 0.5269 4.3042 9.4223 9.4089 9.4136 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 -0.9071 0.5016 0.4993 0.4658 -0.9055 0.4665 -0.7690 0.5243 0.4592 0.4837 -0.9216 0.4742 -0.8813 0.4818 0.4845 -0.9007 0.4767 0.4709 -0.8991 0.4716 0.4731 0.6958 -0.4223 -0.4089 -0.4136 1.6797 0.7754 0.7780 0.8019 1.6452 0.8026 1.8740 0.7499 0.7816 0.7463 1.6529 0.7972 1.7178 0.7541 0.7783 1.6704 0.7969 0.7674 1.6903 0.8021 0.7620 3.6657 0.9864 0.9844 0.9792 1.6797 0.7754 0.7780 0.8019 1.6452 0.8026 1.8740 0.7499 0.7816 0.7463 1.6529 0.7972 1.7178 0.7541 0.7783 1.6704 0.7969 0.7674 1.6903 0.8021 0.7620 3.6657 0.9864 0.9844 0.9792 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.5253 0.5449 0.5382 0.2500 0.2339 0.6897 0.1113 0.6801 0.7628 0.1690 0.1225 0.2059 0.7373 0.8932 0.6645 0.1321 0.7522 0.6743 0.6422 0.7574 0.1524 0.6295 0.7594 0.8506 0.9538 0.9139 0 1 0 2 0 7 1 10 2 15 3 10 3 18 4 5 4 8 4 19 5 12 6 7 6 9 6 21 10 11 11 12 12 13 12 14 15 16 15 17 16 18 18 19 18 20 21 22 21 23 21 24 -0.010203435 -857.950246084220 22.23708 -19.31281 2.92427 4.75539 -5.24270 -0.48731 0.48538 -0.15400 0.33138 2.98306 7.58233 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 4s 8s4p1d 8s4p1d 4s2p1d 2s 4s2p1d 4s2p1d 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 O H H H O H O H H H O H O H H O H H O H H B F F F 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 3 4 4 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.2983,1.8409,1.3827;1.062,1.1499,1.5286;.4689,2.2183,.4384;2.6567,.4456,.7249;1.558,-1.4641,-1.8356;1.4518,-1.8291,-.9353;-1.9437,.6881,1.1181;-.595,1.3421,1.3275;.6791,-1.1367,-2.0546;-2.4187,.5554,1.9465;2.2284,.2331,1.5763;1.862,-.666,1.43;1.1258,-2.152,.8216;1.3149,-3.0066,1.2232;.1624,-2.0458,.8638;.8116,2.5985,-.9865;1.5813,2.0017,-1.1528;.0961,2.2274,-1.5159;2.8105,.8107,-1.1327;2.4017,-.0261,-1.4639;3.6125,.9434,-1.6476;-2.1178,-.4036,.1759;-1.6231,-1.6292,.7007;-3.4663,-.5994,-.1388;-1.3955,-.0888,-.9822; 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 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 807.5356209597 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 2.033e-02 Time for diagonalization 0.012 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.027 sec Total time needed 0.039 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" 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.2983,1.8409,1.3827;1.062,1.1499,1.5286;.4689,2.2183,.4384;2.6567,.4456,.7249;1.558,-1.4641,-1.8356;1.4518,-1.8291,-.9353;-1.9437,.6881,1.1181;-.595,1.3421,1.3275;.6791,-1.1367,-2.0546;-2.4187,.5554,1.9465;2.2284,.2331,1.5763;1.862,-.666,1.43;1.1258,-2.152,.8216;1.3149,-3.0066,1.2232;.1624,-2.0458,.8638;.8116,2.5985,-.9865;1.5813,2.0017,-1.1528;.0961,2.2274,-1.5159;2.8105,.8107,-1.1327;2.4017,-.0261,-1.4639;3.6125,.9434,-1.6476;-2.1178,-.4036,.1759;-1.6231,-1.6292,.7007;-3.4663,-.5994,-.1388;-1.3955,-.0888,-.9822; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H B F 1.5200 1.2000 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 1754 GEPOL Volume 1142.7606 GEPOL Surface-area 827.4187 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02977507 807.53562096 -1665.56539603 -2798.12981149 1132.56441546 -0.06970712 -1710.71895287 852.68917780 2.00626324 50.999978884897 50.999978884897 101.999957769795 -54.239646641181 -4.638711032099 -58.878357673281 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.5612 -681.3929 -681.2571 -531.4353 -530.7381 -530.5508 -530.4325 -530.4108 -530.2646 -530.2043 -191.8104 -35.3764 -34.1156 -34.0083 -31.9135 -30.7935 -30.5946 -30.3327 -30.2483 -29.9457 -29.8483 -17.3550 -17.1453 -16.8809 -16.5741 -16.3852 -16.1867 -16.0898 -15.9549 -15.7010 -15.0224 -14.8639 -13.6119 -13.4472 -12.9880 -12.8017 -12.7317 -12.5580 -12.4822 -12.2761 -11.9324 -11.7687 -11.6851 -11.3077 -11.0430 -10.5170 -10.4393 -10.3601 -10.2860 -10.1414 -10.0766 2.7988 4.0251 4.3788 4.6967 5.1040 5.9661 6.5911 7.2219 7.3551 7.6825 7.9660 8.4864 8.7504 8.9161 9.2841 9.8771 10.0559 10.6381 12.6005 12.9153 13.8995 15.0600 20.8274 21.4521 22.7576 22.9137 23.6482 23.7412 24.1264 24.5518 24.7401 25.1650 25.6511 25.8299 26.3628 26.4612 27.1907 27.5901 27.6409 28.0231 28.4956 29.4033 29.6803 29.9953 30.2401 30.6328 30.9123 31.1746 31.5293 31.6104 32.1704 32.2589 32.6788 33.0799 33.2940 33.3162 33.5325 34.1748 34.3930 35.0785 35.3347 35.5146 35.9614 36.2517 36.5242 36.8440 37.4232 37.7958 37.9718 38.9791 39.4409 40.1880 41.3454 42.1683 45.0373 46.3373 46.5512 46.8263 47.1775 47.5766 47.6943 47.9150 47.9911 48.0413 48.1808 48.2481 48.4038 48.4401 48.5323 48.6475 48.8023 48.8553 49.0606 49.1755 49.2310 49.4149 49.7499 50.7535 50.9604 51.2962 51.8946 52.2715 53.1464 53.2991 53.9707 54.4568 54.8337 56.3892 62.6517 65.8628 66.9561 67.2732 67.4265 68.2497 68.4651 68.9342 69.7802 70.7722 72.9111 73.2848 73.8491 74.1431 74.3467 74.8688 74.9998 78.2188 78.8577 83.6841 87.2688 88.9183 89.2432 270.8029 687.1678 691.1234 692.5724 694.2018 694.8779 695.8808 698.4195 890.0624 890.9946 898.4635 -0.0000000 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.907097 0.501562 0.499368 0.465845 -0.905259 0.466281 -0.769188 0.524332 0.459200 0.483423 -0.921758 0.474267 -0.881311 0.481814 0.484492 -0.900553 0.476642 0.470986 -0.898894 0.471615 0.473124 0.696409 -0.423193 -0.408811 -0.413296 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 O H H H O H O H H H O H O H H O H H O H H B F F F 8.9071 0.4984 0.5006 0.5342 8.9053 0.5337 8.7692 0.4757 0.5408 0.5166 8.9218 0.5257 8.8813 0.5182 0.5155 8.9006 0.5234 0.5290 8.8989 0.5284 0.5269 4.3036 9.4232 9.4088 9.4133 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 -0.9071 0.5016 0.4994 0.4658 -0.9053 0.4663 -0.7692 0.5243 0.4592 0.4834 -0.9218 0.4743 -0.8813 0.4818 0.4845 -0.9006 0.4766 0.4710 -0.8989 0.4716 0.4731 0.6964 -0.4232 -0.4088 -0.4133 1.6796 0.7754 0.7779 0.8019 1.6454 0.8028 1.8736 0.7498 0.7817 0.7464 1.6527 0.7972 1.7175 0.7541 0.7784 1.6706 0.7969 0.7673 1.6906 0.8021 0.7620 3.6649 0.9853 0.9846 0.9796 1.6796 0.7754 0.7779 0.8019 1.6454 0.8028 1.8736 0.7498 0.7817 0.7464 1.6527 0.7972 1.7175 0.7541 0.7784 1.6706 0.7969 0.7673 1.6906 0.8021 0.7620 3.6649 0.9853 0.9846 0.9796 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.5251 0.5447 0.5385 0.2502 0.2340 0.6897 0.1114 0.6808 0.7627 0.1687 0.1219 0.2055 0.7374 0.8929 0.6644 0.1323 0.7523 0.6745 0.6423 0.7574 0.1523 0.6299 0.7594 0.8497 0.9539 0.9144 0 1 0 2 0 7 1 10 2 15 3 10 3 18 4 5 4 8 4 19 5 12 6 7 6 9 6 21 10 11 11 12 12 13 12 14 15 16 15 17 16 18 18 19 18 20 21 22 21 23 21 24 -0.010199807 -857.950264976053 22.23316 -19.31837 2.91479 4.79555 -5.26370 -0.46816 0.45192 -0.14211 0.30982 2.96836 7.54498 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 4s 8s4p1d 8s4p1d 4s2p1d 2s 4s2p1d 4s2p1d 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 O H H H O H O H H H O H O H H O H H O H H B F F F 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 3 4 4 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.2983,1.8409,1.3827;1.062,1.1499,1.5286;.4689,2.2183,.4384;2.6567,.4456,.7249;1.558,-1.4641,-1.8356;1.4518,-1.8291,-.9353;-1.9437,.6881,1.1181;-.595,1.3421,1.3275;.6791,-1.1367,-2.0546;-2.4187,.5554,1.9465;2.2284,.2331,1.5763;1.862,-.666,1.43;1.1258,-2.152,.8216;1.3149,-3.0066,1.2232;.1624,-2.0458,.8638;.8116,2.5985,-.9865;1.5813,2.0017,-1.1528;.0961,2.2274,-1.5159;2.8105,.8107,-1.1327;2.4017,-.0261,-1.4639;3.6125,.9434,-1.6476;-2.1178,-.4036,.1759;-1.6231,-1.6292,.7007;-3.4663,-.5994,-.1388;-1.3955,-.0888,-.9822; 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 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 807.5356209597 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 2.033e-02 Time for diagonalization 0.012 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.026 sec Total time needed 0.038 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" 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.2983,1.8409,1.3827;1.062,1.1499,1.5286;.4689,2.2183,.4384;2.6567,.4456,.7249;1.558,-1.4641,-1.8356;1.4518,-1.8291,-.9353;-1.9437,.6881,1.1181;-.595,1.3421,1.3275;.6791,-1.1367,-2.0546;-2.4187,.5554,1.9465;2.2284,.2331,1.5763;1.862,-.666,1.43;1.1258,-2.152,.8216;1.3149,-3.0066,1.2232;.1624,-2.0458,.8638;.8116,2.5985,-.9865;1.5813,2.0017,-1.1528;.0961,2.2274,-1.5159;2.8105,.8107,-1.1327;2.4017,-.0261,-1.4639;3.6125,.9434,-1.6476;-2.1178,-.4036,.1759;-1.6231,-1.6292,.7007;-3.4663,-.5994,-.1388;-1.3955,-.0888,-.9822; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H B F 1.5200 1.2000 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 1754 GEPOL Volume 1142.7606 GEPOL Surface-area 827.4187 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02976549 807.53562096 -1665.56538645 -2798.12975405 1132.56436759 -0.06970743 -1710.71835248 852.68858699 2.00626393 50.999978884525 50.999978884525 101.999957769049 -54.239629315297 -4.638711115763 -58.878340431060 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.5628 -681.3920 -681.2569 -531.4353 -530.7382 -530.5510 -530.4333 -530.4107 -530.2652 -530.1959 -191.8108 -35.3764 -34.1157 -34.0082 -31.9134 -30.7935 -30.5947 -30.3328 -30.2483 -29.9431 -29.8472 -17.3546 -17.1442 -16.8810 -16.5737 -16.3853 -16.1868 -16.0898 -15.9550 -15.7003 -15.0222 -14.8635 -13.6119 -13.4467 -12.9881 -12.8016 -12.7316 -12.5581 -12.4818 -12.2762 -11.9323 -11.7684 -11.6852 -11.3076 -11.0411 -10.5169 -10.4394 -10.3602 -10.2860 -10.1417 -10.0738 2.7988 4.0252 4.3803 4.6968 5.1043 5.9663 6.5914 7.2220 7.3553 7.6826 7.9662 8.4865 8.7506 8.9160 9.2841 9.8771 10.0559 10.6383 12.6008 12.9161 13.8996 15.0602 20.8275 21.4521 22.7578 22.9137 23.6482 23.7418 24.1266 24.5518 24.7404 25.1650 25.6515 25.8300 26.3630 26.4613 27.1908 27.5902 27.6412 28.0236 28.4963 29.4037 29.6806 29.9959 30.2402 30.6335 30.9123 31.1747 31.5294 31.6113 32.1709 32.2589 32.6794 33.0800 33.2941 33.3164 33.5326 34.1748 34.3930 35.0786 35.3348 35.5151 35.9617 36.2517 36.5242 36.8442 37.4232 37.7959 37.9719 38.9791 39.4410 40.1886 41.3467 42.1685 45.0377 46.3374 46.5514 46.8264 47.1781 47.5765 47.6943 47.9149 47.9911 48.0414 48.1810 48.2481 48.4038 48.4400 48.5335 48.6476 48.8024 48.8552 49.0618 49.1754 49.2311 49.4152 49.7501 50.7537 50.9604 51.2971 51.8952 52.2715 53.1466 53.2993 53.9707 54.4569 54.8337 56.3900 62.6528 65.8633 66.9571 67.2737 67.4265 68.2496 68.4650 68.9342 69.7801 70.7727 72.9120 73.2852 73.8491 74.1433 74.3466 74.8693 74.9997 78.2189 78.8581 83.6856 87.2688 88.9184 89.2432 270.8027 687.1676 691.1245 692.5724 694.2047 694.8779 695.8828 698.4198 890.0618 890.9949 898.4634 -0.0000000 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.907102 0.501560 0.499371 0.465851 -0.905260 0.466270 -0.769045 0.524301 0.459205 0.483418 -0.921768 0.474273 -0.881311 0.481812 0.484491 -0.900557 0.476648 0.470989 -0.898879 0.471609 0.473129 0.696309 -0.423218 -0.408813 -0.413281 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 O H H H O H O H H H O H O H H O H H O H H B F F F 8.9071 0.4984 0.5006 0.5341 8.9053 0.5337 8.7690 0.4757 0.5408 0.5166 8.9218 0.5257 8.8813 0.5182 0.5155 8.9006 0.5234 0.5290 8.8989 0.5284 0.5269 4.3037 9.4232 9.4088 9.4133 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 -0.9071 0.5016 0.4994 0.4659 -0.9053 0.4663 -0.7690 0.5243 0.4592 0.4834 -0.9218 0.4743 -0.8813 0.4818 0.4845 -0.9006 0.4766 0.4710 -0.8989 0.4716 0.4731 0.6963 -0.4232 -0.4088 -0.4133 1.6796 0.7754 0.7779 0.8019 1.6454 0.8028 1.8738 0.7499 0.7817 0.7464 1.6527 0.7972 1.7175 0.7541 0.7784 1.6705 0.7969 0.7673 1.6906 0.8021 0.7620 3.6650 0.9852 0.9846 0.9796 1.6796 0.7754 0.7779 0.8019 1.6454 0.8028 1.8738 0.7499 0.7817 0.7464 1.6527 0.7972 1.7175 0.7541 0.7784 1.6705 0.7969 0.7673 1.6906 0.8021 0.7620 3.6650 0.9852 0.9846 0.9796 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5251 0.5447 0.5385 0.2502 0.2340 0.6897 0.1114 0.6809 0.7627 0.1687 0.1219 0.2055 0.7374 0.8930 0.6643 0.1323 0.7523 0.6745 0.6423 0.7574 0.1523 0.6299 0.7593 0.8496 0.9539 0.9144 0 1 0 2 0 7 1 10 2 15 3 10 3 18 4 5 4 8 4 19 5 12 6 7 6 9 6 21 10 11 11 12 12 13 12 14 15 16 15 17 16 18 18 19 18 20 21 22 21 23 21 24 -0.010199807 -857.950255398683 22.23316 -19.31850 2.91466 4.79555 -5.26349 -0.46795 0.45192 -0.14192 0.31000 2.96822 7.54461