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:.3939,1.9919,1.1792;.8312,1.2305,1.7318;1.0315,2.186,.3836;-.0906,-2.6573,.7977;.4165,1.5136,-2.7797;-.2952,2.1569,-2.8649;-1.739,.9904,.182;-.4691,1.6122,.7874;.0091,.769,-2.3168;-2.475,1.2056,.7654;.6523,-3.2392,.5874;.4261,-3.6067,-.2727;1.501,.1015,2.4222;.7975,-.4716,2.749;1.8955,-.3957,1.6576;1.9336,2.4215,-.7658;2.6608,1.7932,-.6859;1.4156,2.113,-1.552;2.4094,-1.1687,.2526;1.8261,-1.958,.3014;2.0047,-.6125,-.4215;-1.6797,-.4244,-.1388;-2.8889,-.8992,-.6496;-.6644,-.5973,-1.1031;-1.3472,-1.2061,.9977; 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 807.7995504488 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 2.026e-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 0.012 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:.3939,1.9919,1.1792;.8312,1.2305,1.7318;1.0315,2.186,.3836;-.0906,-2.6573,.7977;.4165,1.5136,-2.7797;-.2952,2.1569,-2.8649;-1.739,.9904,.182;-.4691,1.6122,.7874;.0091,.769,-2.3168;-2.475,1.2056,.7654;.6523,-3.2392,.5874;.4261,-3.6067,-.2727;1.501,.1015,2.4222;.7975,-.4716,2.749;1.8955,-.3957,1.6576;1.9336,2.4215,-.7658;2.6608,1.7932,-.6859;1.4156,2.113,-1.552;2.4094,-1.1687,.2526;1.8261,-1.958,.3014;2.0047,-.6125,-.4215;-1.6797,-.4244,-.1388;-2.8889,-.8992,-.6496;-.6644,-.5973,-1.1031;-1.3472,-1.2061,.9977; 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 1761 GEPOL Volume 1148.8116 GEPOL Surface-area 852.0792 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02292115 807.79955045 -1665.82247160 -2797.74605285 1131.92358125 -0.07769403 -1710.72751275 852.70459160 2.00623701 51.000032006188 51.000032006188 102.000064012377 -54.239297491750 -4.634131169454 -58.873428661204 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 -681.6606 -681.5766 -681.3587 -531.4221 -530.5969 -530.5514 -530.5312 -530.4073 -530.2558 -530.2309 -191.9158 -35.4886 -34.2445 -34.1056 -31.9085 -30.7245 -30.6084 -30.3797 -30.2335 -29.9934 -29.8953 -17.3540 -17.1270 -17.0627 -16.2805 -16.2696 -16.2055 -16.1924 -15.9465 -15.7653 -15.0878 -14.9378 -13.6025 -13.1064 -12.9734 -12.9304 -12.7520 -12.5926 -12.5497 -12.3746 -12.1277 -11.9294 -11.8449 -11.4236 -11.0957 -10.5519 -10.4327 -10.3239 -10.2225 -10.1187 -10.0797 2.5636 3.7743 4.3318 4.5029 4.9679 5.8225 6.5756 6.6713 7.0519 7.5756 8.1077 8.5092 8.7153 8.8711 9.3978 9.8474 10.2329 10.7218 12.5750 13.1187 13.6945 15.0125 20.7929 21.4737 22.5570 23.2160 23.3032 23.6424 23.9115 24.3533 24.8875 25.1490 25.6072 26.0116 26.0991 26.7035 26.8295 27.1941 27.6703 27.7241 27.9793 28.4190 28.9283 29.4862 30.0416 30.5243 30.8637 31.2752 31.5653 31.7594 31.8642 32.1015 32.4116 32.6921 32.7788 33.2336 33.4035 33.8440 33.9602 34.5004 35.0285 35.3028 35.6691 36.3604 36.6427 36.9297 36.9936 37.8857 37.9627 38.7057 39.5830 40.4949 42.0635 42.2343 44.9614 46.3799 46.4629 46.7434 46.9288 47.6740 47.8022 47.8747 47.9513 48.0771 48.1372 48.2802 48.3918 48.4860 48.5453 48.5786 48.7470 49.0032 49.0800 49.1722 49.2354 49.5023 49.6698 49.8418 50.2359 51.1094 51.4229 52.0711 52.3902 53.2881 53.9342 54.0222 54.6433 56.7480 62.7802 65.5517 66.9398 67.1845 67.2674 67.7182 68.3176 68.5659 68.8725 70.8573 72.8315 73.2632 73.5198 73.9659 74.3917 74.8823 75.3121 78.6331 79.0279 83.6872 87.5446 89.0147 89.2188 270.6330 688.1320 689.5344 691.9642 693.5221 695.5487 696.0713 698.5747 889.9559 891.0126 898.6566 -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 -0.910539 0.504615 0.504102 0.471122 -0.888754 0.471344 -0.766958 0.521574 0.472050 0.484072 -0.892830 0.467563 -0.903206 0.471950 0.472728 -0.902330 0.476913 0.476708 -0.910529 0.462448 0.459530 0.696125 -0.401466 -0.416262 -0.419969 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 8.9105 0.4954 0.4959 0.5289 8.8888 0.5287 8.7670 0.4784 0.5280 0.5159 8.8928 0.5324 8.9032 0.5281 0.5273 8.9023 0.5231 0.5233 8.9105 0.5376 0.5405 4.3039 9.4015 9.4163 9.4200 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 -0.9105 0.5046 0.5041 0.4711 -0.8888 0.4713 -0.7670 0.5216 0.4720 0.4841 -0.8928 0.4676 -0.9032 0.4719 0.4727 -0.9023 0.4769 0.4767 -0.9105 0.4624 0.4595 0.6961 -0.4015 -0.4163 -0.4200 1.6751 0.7721 0.7720 0.7914 1.6684 0.7625 1.8781 0.7541 0.7897 0.7458 1.6590 0.7664 1.6677 0.7657 0.8042 1.6702 0.7590 0.7983 1.6402 0.8124 0.7815 3.6673 0.9986 0.9864 0.9868 1.6751 0.7721 0.7720 0.7914 1.6684 0.7625 1.8781 0.7541 0.7897 0.7458 1.6590 0.7664 1.6677 0.7657 0.8042 1.6702 0.7590 0.7983 1.6402 0.8124 0.7815 3.6673 0.9986 0.9864 0.9868 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5281 0.5295 0.5436 0.2431 0.2414 0.7059 0.7642 0.7070 0.1671 0.2041 0.7364 0.8976 0.7679 0.1509 0.7577 0.6250 0.1782 0.7554 0.6306 0.6607 0.7612 0.9688 0.8573 0.8599 0 1 0 2 0 7 1 12 2 15 3 10 4 5 4 8 4 17 6 7 6 9 6 21 10 11 10 19 12 13 12 14 14 18 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010097745 -857.949009361837 15.49628 -15.11492 0.38136 6.55873 -5.52238 1.03635 1.69131 -1.82845 -0.13713 1.11277 2.82844 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:.3939,1.9924,1.1786;.8313,1.2315,1.7316;1.0314,2.1858,.3828;-.0894,-2.6624,.8068;.4161,1.5119,-2.7805;-.295,2.1559,-2.8664;-1.7383,.9898,.1826;-.4691,1.6123,.7878;.0083,.7685,-2.3155;-2.4746,1.2051,.7661;.6518,-3.2422,.5832;.4221,-3.5933,-.2834;1.4998,.1023,2.4225;.7947,-.4681,2.7505;1.8922,-.3985,1.6595;1.9335,2.4209,-.767;2.6607,1.7927,-.6866;1.4155,2.1116,-1.5529;2.4091,-1.1682,.2556;1.8256,-1.958,.2988;2.0102,-.611,-.4218;-1.678,-.425,-.1376;-2.8868,-.8996,-.6492;-.6619,-.5994,-1.1009;-1.3473,-1.2064,.9995; 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 807.8441141378 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 2.025e-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 0.010 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" 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:.3939,1.9924,1.1786;.8313,1.2315,1.7316;1.0314,2.1858,.3828;-.0894,-2.6624,.8068;.4161,1.5119,-2.7805;-.295,2.1559,-2.8664;-1.7383,.9898,.1826;-.4691,1.6123,.7878;.0083,.7685,-2.3155;-2.4746,1.2051,.7661;.6518,-3.2422,.5832;.4221,-3.5933,-.2834;1.4998,.1023,2.4225;.7947,-.4681,2.7505;1.8922,-.3985,1.6595;1.9335,2.4209,-.767;2.6607,1.7927,-.6866;1.4155,2.1116,-1.5529;2.4091,-1.1682,.2556;1.8256,-1.958,.2988;2.0102,-.611,-.4218;-1.678,-.425,-.1376;-2.8868,-.8996,-.6492;-.6619,-.5994,-1.1009;-1.3473,-1.2064,.9995; 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 1762 GEPOL Volume 1149.0761 GEPOL Surface-area 852.4412 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02290129 807.84411414 -1665.86701542 -2797.83594147 1131.96892605 -0.07776776 -1710.72423847 852.70133719 2.00624083 51.000032622225 51.000032622225 102.000065244450 -54.238926153548 -4.634098266305 -58.873024419853 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 -681.6616 -681.5709 -681.3560 -531.4239 -530.5967 -530.5480 -530.5302 -530.4062 -530.2539 -530.2331 -191.9129 -35.4870 -34.2427 -34.1025 -31.9114 -30.7234 -30.6058 -30.3749 -30.2321 -29.9907 -29.8926 -17.3528 -17.1288 -17.0639 -16.2805 -16.2656 -16.2051 -16.1841 -15.9450 -15.7632 -15.0854 -14.9378 -13.6025 -13.1052 -12.9718 -12.9306 -12.7521 -12.5927 -12.5434 -12.3743 -12.1269 -11.9262 -11.8444 -11.4206 -11.0929 -10.5520 -10.4321 -10.3233 -10.2216 -10.1172 -10.0780 2.5621 3.7720 4.3283 4.4976 4.9650 5.8287 6.5762 6.6685 7.0508 7.5782 8.1051 8.5064 8.7173 8.8817 9.3793 9.8450 10.2355 10.7215 12.5780 13.1206 13.6920 15.0126 20.7898 21.4740 22.5602 23.2086 23.3154 23.6461 23.9115 24.3476 24.8890 25.1501 25.6057 26.0029 26.0979 26.7008 26.8313 27.1973 27.6779 27.7246 27.9785 28.4242 28.9238 29.4868 30.0388 30.5235 30.8534 31.2693 31.5639 31.7633 31.8599 32.1055 32.4133 32.6798 32.7853 33.2382 33.4056 33.8406 33.9543 34.5078 35.0242 35.3048 35.6667 36.3573 36.6375 36.9261 36.9935 37.8883 37.9632 38.6984 39.5846 40.4960 42.0700 42.2357 44.9654 46.3921 46.4668 46.7434 46.9297 47.6769 47.8021 47.8693 47.9503 48.0806 48.1382 48.2825 48.3957 48.4862 48.5462 48.5845 48.7482 49.0023 49.0776 49.1801 49.2303 49.5050 49.6566 49.8379 50.2431 51.1203 51.4235 52.0600 52.3916 53.2915 53.9279 54.0205 54.6464 56.7550 62.7901 65.5604 66.9386 67.1592 67.2113 67.6991 68.3156 68.5693 68.8737 70.8631 72.8348 73.2504 73.4737 73.9653 74.3478 74.8886 75.3400 78.6564 79.0289 83.6941 87.5371 89.0207 89.2247 270.6399 688.1147 689.5272 691.9639 693.5027 695.5573 696.0727 698.5769 889.9588 891.0179 898.6561 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 -0.910545 0.504602 0.504106 0.470886 -0.888739 0.471330 -0.766971 0.521565 0.472073 0.484126 -0.892414 0.467659 -0.903289 0.471892 0.472819 -0.902324 0.476940 0.476660 -0.910415 0.462409 0.459653 0.695664 -0.401443 -0.416284 -0.419959 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 8.9105 0.4954 0.4959 0.5291 8.8887 0.5287 8.7670 0.4784 0.5279 0.5159 8.8924 0.5323 8.9033 0.5281 0.5272 8.9023 0.5231 0.5233 8.9104 0.5376 0.5403 4.3043 9.4014 9.4163 9.4200 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 -0.9105 0.5046 0.5041 0.4709 -0.8887 0.4713 -0.7670 0.5216 0.4721 0.4841 -0.8924 0.4677 -0.9033 0.4719 0.4728 -0.9023 0.4769 0.4767 -0.9104 0.4624 0.4597 0.6957 -0.4014 -0.4163 -0.4200 1.6751 0.7722 0.7720 0.7915 1.6684 0.7625 1.8781 0.7541 0.7897 0.7458 1.6596 0.7663 1.6675 0.7658 0.8041 1.6702 0.7590 0.7983 1.6403 0.8123 0.7814 3.6680 0.9985 0.9864 0.9867 1.6751 0.7722 0.7720 0.7915 1.6684 0.7625 1.8781 0.7541 0.7897 0.7458 1.6596 0.7663 1.6675 0.7658 0.8041 1.6702 0.7590 0.7983 1.6403 0.8123 0.7814 3.6680 0.9985 0.9864 0.9867 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.5281 0.5295 0.5435 0.2431 0.2414 0.7067 0.7642 0.7070 0.1671 0.2042 0.7363 0.8975 0.7677 0.1507 0.7577 0.6249 0.1783 0.7553 0.6307 0.6608 0.7612 0.9688 0.8574 0.8605 0 1 0 2 0 7 1 12 2 15 3 10 4 5 4 8 4 17 6 7 6 9 6 21 10 11 10 19 12 13 12 14 14 18 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010098826 -857.949014965501 15.48329 -15.10187 0.38143 6.57464 -5.52425 1.05039 1.68127 -1.81866 -0.13740 1.12591 2.86184 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:.3939,1.9924,1.1786;.8313,1.2315,1.7316;1.0314,2.1858,.3828;-.0894,-2.6624,.8068;.4161,1.5119,-2.7805;-.295,2.1559,-2.8664;-1.7383,.9898,.1826;-.4691,1.6123,.7878;.0083,.7685,-2.3155;-2.4746,1.2051,.7661;.6518,-3.2422,.5832;.4221,-3.5933,-.2834;1.4998,.1023,2.4225;.7947,-.4681,2.7505;1.8922,-.3985,1.6595;1.9335,2.4209,-.767;2.6607,1.7927,-.6866;1.4155,2.1116,-1.5529;2.4091,-1.1682,.2556;1.8256,-1.958,.2988;2.0102,-.611,-.4218;-1.678,-.425,-.1376;-2.8868,-.8996,-.6492;-.6619,-.5994,-1.1009;-1.3473,-1.2064,.9995; 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 807.8441141378 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 2.025e-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 0.011 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" 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:.3939,1.9924,1.1786;.8313,1.2315,1.7316;1.0314,2.1858,.3828;-.0894,-2.6624,.8068;.4161,1.5119,-2.7805;-.295,2.1559,-2.8664;-1.7383,.9898,.1826;-.4691,1.6123,.7878;.0083,.7685,-2.3155;-2.4746,1.2051,.7661;.6518,-3.2422,.5832;.4221,-3.5933,-.2834;1.4998,.1023,2.4225;.7947,-.4681,2.7505;1.8922,-.3985,1.6595;1.9335,2.4209,-.767;2.6607,1.7927,-.6866;1.4155,2.1116,-1.5529;2.4091,-1.1682,.2556;1.8256,-1.958,.2988;2.0102,-.611,-.4218;-1.678,-.425,-.1376;-2.8868,-.8996,-.6492;-.6619,-.5994,-1.1009;-1.3473,-1.2064,.9995; 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 1762 GEPOL Volume 1149.0761 GEPOL Surface-area 852.4412 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02291713 807.84411414 -1665.86703127 -2797.83672868 1131.96969741 -0.07776764 -1710.72524265 852.70232551 2.00623968 51.000032621294 51.000032621294 102.000065242587 -54.238954388560 -4.634099121283 -58.873053509843 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 -681.6612 -681.5723 -681.3557 -531.4216 -530.5967 -530.5476 -530.5324 -530.4106 -530.2551 -530.2348 -191.9128 -35.4870 -34.2427 -34.1025 -31.9106 -30.7238 -30.6064 -30.3761 -30.2325 -29.9913 -29.8932 -17.3528 -17.1284 -17.0632 -16.2805 -16.2662 -16.2049 -16.1854 -15.9455 -15.7636 -15.0855 -14.9380 -13.6025 -13.1054 -12.9723 -12.9306 -12.7521 -12.5926 -12.5440 -12.3745 -12.1279 -11.9263 -11.8445 -11.4206 -11.0931 -10.5518 -10.4319 -10.3239 -10.2232 -10.1175 -10.0788 2.5619 3.7716 4.3281 4.4972 4.9649 5.8284 6.5758 6.6683 7.0506 7.5782 8.1047 8.5063 8.7172 8.8814 9.3790 9.8452 10.2358 10.7215 12.5780 13.1205 13.6920 15.0126 20.7899 21.4742 22.5601 23.2082 23.3154 23.6460 23.9113 24.3475 24.8889 25.1500 25.6054 26.0024 26.0976 26.7006 26.8307 27.1971 27.6774 27.7245 27.9783 28.4237 28.9235 29.4867 30.0387 30.5232 30.8530 31.2689 31.5637 31.7631 31.8595 32.1051 32.4131 32.6794 32.7850 33.2379 33.4054 33.8405 33.9543 34.5077 35.0243 35.3047 35.6666 36.3572 36.6375 36.9262 36.9935 37.8883 37.9633 38.6983 39.5845 40.4958 42.0696 42.2356 44.9654 46.3919 46.4670 46.7438 46.9301 47.6765 47.8020 47.8683 47.9503 48.0802 48.1381 48.2821 48.3952 48.4858 48.5454 48.5842 48.7477 49.0019 49.0774 49.1800 49.2299 49.5047 49.6559 49.8381 50.2429 51.1201 51.4234 52.0597 52.3915 53.2916 53.9270 54.0205 54.6464 56.7548 62.7899 65.5603 66.9382 67.1584 67.2109 67.6988 68.3153 68.5693 68.8734 70.8631 72.8348 73.2499 73.4725 73.9653 74.3473 74.8886 75.3400 78.6569 79.0294 83.6939 87.5371 89.0208 89.2247 270.6399 688.1130 689.5257 691.9629 693.5009 695.5564 696.0720 698.5783 889.9583 891.0180 898.6559 -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 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