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:.3695,1.5596,1.4688;1.3309,1.2117,1.4262;.2293,2.0141,.5602;2.6819,-.2752,1.2058;1.2824,-.8224,-2.7377;.4645,-.8114,-2.2174;-1.0409,-.4823,1.4457;-.2545,.7091,1.4784;1.738,-1.6164,-2.4366;-2.001,-.2579,1.4844;2.7577,.6835,1.1317;2.8024,.8532,.1643;-3.69,.0549,1.5188;-3.8993,.4107,.6489;-4.078,-.8263,1.5106;.1961,2.5738,-.8734;1.0406,2.1992,-1.2149;-.491,2.0693,-1.3242;2.4813,1.2582,-1.5341;2.1106,.4818,-2.0203;3.1613,1.6362,-2.1006;-.7173,-1.3791,.3534;-1.5017,-2.5371,.3787;-.9298,-.7487,-.9091;.6366,-1.7242,.4508; 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 804.1031091076 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 2.009e-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 0.024 sec Total time needed 0.042 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:.3695,1.5596,1.4688;1.3309,1.2117,1.4262;.2293,2.0141,.5602;2.6819,-.2752,1.2058;1.2824,-.8224,-2.7377;.4645,-.8114,-2.2174;-1.0409,-.4823,1.4457;-.2545,.7091,1.4784;1.738,-1.6164,-2.4366;-2.001,-.2579,1.4844;2.7577,.6835,1.1317;2.8024,.8532,.1643;-3.69,.0549,1.5188;-3.8993,.4107,.6489;-4.078,-.8263,1.5106;.1961,2.5738,-.8734;1.0406,2.1992,-1.2149;-.491,2.0693,-1.3242;2.4813,1.2582,-1.5341;2.1106,.4818,-2.0203;3.1613,1.6362,-2.1006;-.7173,-1.3791,.3534;-1.5017,-2.5371,.3787;-.9298,-.7487,-.9091;.6366,-1.7242,.4508; 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 1155.0322 GEPOL Surface-area 857.3997 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02349429 804.10310911 -1662.12660339 -2791.98303090 1129.85642751 -0.07608361 -1710.71709797 852.69360369 2.00625065 50.999951009834 50.999951009834 101.999902019668 -54.239192870269 -4.636264035892 -58.875456906161 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 -681.4339 -681.2865 -681.2278 -531.4120 -530.6243 -530.5649 -530.5632 -530.4967 -530.4865 -529.9229 -191.6865 -35.2776 -33.9861 -33.9451 -31.8799 -30.7200 -30.6207 -30.4996 -30.3845 -30.0200 -29.6114 -17.2001 -17.0175 -16.8637 -16.4295 -16.2409 -16.1923 -16.1553 -16.1200 -15.6796 -14.9118 -14.7522 -13.5655 -13.3321 -12.9349 -12.8166 -12.7582 -12.6287 -12.4004 -12.3109 -11.9192 -11.7652 -11.6577 -11.2374 -11.0089 -10.4493 -10.4400 -10.3516 -10.2955 -10.2753 -9.9185 2.9030 3.6621 4.4311 4.5425 4.9115 6.0890 6.4207 6.6940 7.2229 7.7822 7.9730 8.1495 8.5373 8.8676 9.4401 9.6445 10.1929 10.4912 12.7312 13.1232 13.8468 15.1648 20.9398 21.3252 22.8244 23.2995 23.3479 23.6833 24.0371 24.3815 24.6873 25.0791 25.6961 25.9756 26.1599 26.3804 27.1019 27.3761 27.6517 28.1381 28.2751 28.7079 29.6614 30.0316 30.2486 30.7093 30.9920 31.2455 31.4670 31.5937 32.0121 32.1581 32.3891 32.5791 32.9808 33.1951 33.3387 33.8267 33.9958 34.4652 34.9318 35.2146 36.0610 36.3253 36.5502 36.9473 37.4051 37.5654 37.9032 38.4449 38.8993 40.2947 41.2640 42.2907 44.9615 46.4446 46.6108 46.9383 47.1193 47.3624 47.6668 47.8373 47.9317 48.0265 48.1802 48.2753 48.3169 48.3600 48.4968 48.5465 48.7125 48.8282 48.8665 49.1222 49.3312 49.3681 49.5157 49.8312 51.2667 51.2807 51.6477 52.7027 52.9926 53.4143 54.2564 54.4162 55.3727 56.9889 63.0143 64.9328 66.3771 67.2569 67.3962 67.7493 68.1889 69.5373 69.6185 70.9518 72.2091 72.5762 73.3533 73.8191 74.1180 75.0181 75.6326 77.6114 79.6837 84.0537 87.3861 89.1639 89.3208 270.7623 687.3132 688.9452 691.7445 693.4816 694.7927 696.9144 698.7487 890.2125 891.3192 898.8205 -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 -0.905725 0.497806 0.498376 0.470025 -0.892473 0.474240 -0.812301 0.525579 0.469382 0.493457 -0.897096 0.475567 -0.865232 0.474759 0.474511 -0.898008 0.474779 0.471222 -0.895118 0.476550 0.475513 0.668974 -0.409229 -0.430290 -0.415267 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 8.9057 0.5022 0.5016 0.5300 8.8925 0.5258 8.8123 0.4744 0.5306 0.5065 8.8971 0.5244 8.8652 0.5252 0.5255 8.8980 0.5252 0.5288 8.8951 0.5235 0.5245 4.3310 9.4092 9.4303 9.4153 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 -0.9057 0.4978 0.4984 0.4700 -0.8925 0.4742 -0.8123 0.5256 0.4694 0.4935 -0.8971 0.4756 -0.8652 0.4748 0.4745 -0.8980 0.4748 0.4712 -0.8951 0.4765 0.4755 0.6690 -0.4092 -0.4303 -0.4153 1.6832 0.7806 0.7800 0.7705 1.6638 0.7894 1.8260 0.7449 0.7652 0.7732 1.6748 0.7954 1.6945 0.7591 0.7597 1.6731 0.7978 0.7662 1.7021 0.7964 0.7595 3.7116 0.9866 0.9743 0.9771 1.6832 0.7806 0.7800 0.7705 1.6638 0.7894 1.8260 0.7449 0.7652 0.7732 1.6748 0.7954 1.6945 0.7591 0.7597 1.6731 0.7978 0.7662 1.7021 0.7964 0.7595 3.7116 0.9866 0.9743 0.9771 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5588 0.5545 0.4916 0.2223 0.2254 0.7554 0.6996 0.7648 0.1647 0.2487 0.6175 0.9042 0.1474 0.6600 0.1334 0.7598 0.7594 0.6520 0.7587 0.1439 0.6287 0.7572 0.9545 0.8408 0.9234 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 19 6 7 6 9 6 21 9 12 10 11 11 18 12 13 12 14 15 16 15 17 16 18 18 19 18 20 21 22 21 23 21 24 -0.009888227 -857.948006949600 6.74102 -6.14720 0.59382 14.32419 -13.03487 1.28931 -3.15558 1.20620 -1.94938 2.41144 6.12940 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:.3711,1.5603,1.4705;1.3321,1.2113,1.4259;.2289,2.0138,.5621;2.678,-.2774,1.2005;1.2817,-.822,-2.7373;.4664,-.814,-2.2145;-1.0409,-.4808,1.4472;-.2538,.7098,1.4817;1.7404,-1.6144,-2.4389;-2.0008,-.2564,1.483;2.7578,.6807,1.1293;2.8012,.8531,.1626;-3.6903,.0533,1.5179;-3.8953,.4161,.6496;-4.0793,-.8276,1.5011;.1954,2.5728,-.872;1.0371,2.1956,-1.2172;-.4947,2.0726,-1.3227;2.4802,1.2594,-1.5347;2.1122,.4822,-2.0216;3.1608,1.6381,-2.1004;-.7166,-1.3793,.3558;-1.5019,-2.5375,.3824;-.9272,-.7504,-.9069;.6371,-1.725,.4553; 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 804.1376812110 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 2.014e-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 0.022 sec Total time needed 0.034 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:.3711,1.5603,1.4705;1.3321,1.2113,1.4259;.2289,2.0138,.5621;2.678,-.2774,1.2005;1.2817,-.822,-2.7373;.4664,-.814,-2.2145;-1.0409,-.4808,1.4472;-.2538,.7098,1.4817;1.7404,-1.6144,-2.4389;-2.0008,-.2564,1.483;2.7578,.6807,1.1293;2.8012,.8531,.1626;-3.6903,.0533,1.5179;-3.8953,.4161,.6496;-4.0793,-.8276,1.5011;.1954,2.5728,-.872;1.0371,2.1956,-1.2172;-.4947,2.0726,-1.3227;2.4802,1.2594,-1.5347;2.1122,.4822,-2.0216;3.1608,1.6381,-2.1004;-.7166,-1.3793,.3558;-1.5019,-2.5375,.3824;-.9272,-.7504,-.9069;.6371,-1.725,.4553; 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 1154.8879 GEPOL Surface-area 857.1770 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02352055 804.13768121 -1662.16120177 -2792.04573190 1129.88453013 -0.07615936 -1710.72025240 852.69673185 2.00624699 50.999948125106 50.999948125106 101.999896250212 -54.239497832181 -4.636298551385 -58.875796383566 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 -681.4491 -681.2907 -681.2228 -531.4061 -530.6235 -530.5686 -530.5578 -530.4973 -530.4827 -529.9277 -191.6892 -35.2804 -33.9931 -33.9439 -31.8773 -30.7238 -30.6177 -30.5021 -30.3916 -30.0229 -29.6129 -17.1972 -17.0173 -16.8637 -16.4297 -16.2428 -16.1891 -16.1594 -16.1239 -15.6805 -14.9145 -14.7538 -13.5684 -13.3342 -12.9341 -12.8169 -12.7595 -12.6301 -12.4014 -12.3137 -11.9224 -11.7687 -11.6593 -11.2401 -11.0103 -10.4482 -10.4409 -10.3519 -10.2984 -10.2754 -9.9193 2.9049 3.6608 4.4382 4.5442 4.9111 6.0872 6.4209 6.6979 7.2216 7.7870 7.9745 8.1481 8.5441 8.8737 9.4414 9.6473 10.1992 10.4859 12.7317 13.1146 13.8387 15.1597 20.9354 21.3250 22.8268 23.3002 23.3471 23.6837 24.0414 24.3827 24.6884 25.0782 25.6983 25.9740 26.1622 26.3821 27.0999 27.3779 27.6552 28.1421 28.2686 28.7105 29.6625 30.0371 30.2528 30.7127 30.9879 31.2507 31.4680 31.5852 32.0161 32.1607 32.3916 32.5856 32.9820 33.1982 33.3330 33.8307 34.0016 34.4587 34.9348 35.2101 36.0508 36.3262 36.5251 36.9459 37.4132 37.5701 37.9186 38.4445 38.9097 40.2947 41.2664 42.2803 44.9607 46.4381 46.6102 46.9403 47.1132 47.3651 47.6666 47.8366 47.9307 48.0235 48.1808 48.2758 48.3129 48.3577 48.4940 48.5407 48.7138 48.8277 48.8672 49.1213 49.3296 49.3629 49.5138 49.8294 51.2623 51.2768 51.6544 52.7004 52.9925 53.4221 54.2550 54.4215 55.3653 56.9855 62.9941 64.9281 66.3838 67.2751 67.4143 67.7701 68.2190 69.5449 69.6144 70.9375 72.2075 72.5672 73.3776 73.8379 74.1242 75.0133 75.6199 77.6212 79.6678 84.0397 87.3921 89.1515 89.3220 270.7581 687.3208 688.9476 691.7612 693.4900 694.7920 696.9184 698.7438 890.2152 891.3077 898.8161 -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 -0.905665 0.497771 0.498355 0.469956 -0.892549 0.474270 -0.812507 0.525530 0.469324 0.493455 -0.897183 0.475540 -0.865233 0.474694 0.474592 -0.898092 0.474797 0.471182 -0.894992 0.476617 0.475542 0.669301 -0.409654 -0.429848 -0.415203 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 8.9057 0.5022 0.5016 0.5300 8.8925 0.5257 8.8125 0.4745 0.5307 0.5065 8.8972 0.5245 8.8652 0.5253 0.5254 8.8981 0.5252 0.5288 8.8950 0.5234 0.5245 4.3307 9.4097 9.4298 9.4152 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 -0.9057 0.4978 0.4984 0.4700 -0.8925 0.4743 -0.8125 0.5255 0.4693 0.4935 -0.8972 0.4755 -0.8652 0.4747 0.4746 -0.8981 0.4748 0.4712 -0.8950 0.4766 0.4755 0.6693 -0.4097 -0.4298 -0.4152 1.6833 0.7807 0.7800 0.7707 1.6636 0.7895 1.8258 0.7449 0.7652 0.7732 1.6747 0.7955 1.6945 0.7591 0.7597 1.6729 0.7978 0.7662 1.7024 0.7963 0.7595 3.7112 0.9861 0.9749 0.9772 1.6833 0.7807 0.7800 0.7707 1.6636 0.7895 1.8258 0.7449 0.7652 0.7732 1.6747 0.7955 1.6945 0.7591 0.7597 1.6729 0.7978 0.7662 1.7024 0.7963 0.7595 3.7112 0.9861 0.9749 0.9772 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5588 0.5547 0.4915 0.2223 0.2252 0.7554 0.6996 0.7649 0.1645 0.2489 0.6175 0.9038 0.1475 0.6599 0.1335 0.7599 0.7593 0.6519 0.7588 0.1439 0.6288 0.7572 0.9539 0.8414 0.9233 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 19 6 7 6 9 6 21 9 12 10 11 11 18 12 13 12 14 15 16 15 17 16 18 18 19 18 20 21 22 21 23 21 24 -0.009889408 -857.948021488288 6.73336 -6.14082 0.59254 14.33510 -13.03695 1.29814 -3.19147 1.22276 -1.96871 2.43148 6.18034 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:.3711,1.5603,1.4705;1.3321,1.2113,1.4259;.2289,2.0138,.5621;2.678,-.2774,1.2005;1.2817,-.822,-2.7373;.4664,-.814,-2.2145;-1.0409,-.4808,1.4472;-.2538,.7098,1.4817;1.7404,-1.6144,-2.4389;-2.0008,-.2564,1.483;2.7578,.6807,1.1293;2.8012,.8531,.1626;-3.6903,.0533,1.5179;-3.8953,.4161,.6496;-4.0793,-.8276,1.5011;.1954,2.5728,-.872;1.0371,2.1956,-1.2172;-.4947,2.0726,-1.3227;2.4802,1.2594,-1.5347;2.1122,.4822,-2.0216;3.1608,1.6381,-2.1004;-.7166,-1.3793,.3558;-1.5019,-2.5375,.3824;-.9272,-.7504,-.9069;.6371,-1.725,.4553; 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 804.1376812110 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 2.014e-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:.3711,1.5603,1.4705;1.3321,1.2113,1.4259;.2289,2.0138,.5621;2.678,-.2774,1.2005;1.2817,-.822,-2.7373;.4664,-.814,-2.2145;-1.0409,-.4808,1.4472;-.2538,.7098,1.4817;1.7404,-1.6144,-2.4389;-2.0008,-.2564,1.483;2.7578,.6807,1.1293;2.8012,.8531,.1626;-3.6903,.0533,1.5179;-3.8953,.4161,.6496;-4.0793,-.8276,1.5011;.1954,2.5728,-.872;1.0371,2.1956,-1.2172;-.4947,2.0726,-1.3227;2.4802,1.2594,-1.5347;2.1122,.4822,-2.0216;3.1608,1.6381,-2.1004;-.7166,-1.3793,.3558;-1.5019,-2.5375,.3824;-.9272,-.7504,-.9069;.6371,-1.725,.4553; 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 1154.8879 GEPOL Surface-area 857.1770 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02347453 804.13768121 -1662.16115574 -2792.04491352 1129.88375777 -0.07615147 -1710.71942024 852.69594571 2.00624786 50.999948164945 50.999948164945 101.999896329890 -54.239644612966 -4.636302021949 -58.875946634914 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 -681.4369 -681.2877 -681.2309 -531.4127 -530.6295 -530.5607 -530.5583 -530.4999 -530.4690 -529.9232 -191.6902 -35.2797 -33.9907 -33.9452 -31.8790 -30.7226 -30.6197 -30.5001 -30.3877 -30.0220 -29.6115 -17.1979 -17.0169 -16.8649 -16.4293 -16.2408 -16.1911 -16.1570 -16.1224 -15.6797 -14.9139 -14.7531 -13.5683 -13.3329 -12.9350 -12.8163 -12.7584 -12.6299 -12.4010 -12.3128 -11.9212 -11.7679 -11.6588 -11.2397 -11.0098 -10.4477 -10.4397 -10.3518 -10.2945 -10.2766 -9.9182 2.9056 3.6603 4.4395 4.5455 4.9111 6.0866 6.4208 6.6994 7.2218 7.7870 7.9747 8.1484 8.5445 8.8740 9.4418 9.6474 10.1996 10.4862 12.7318 13.1149 13.8383 15.1597 20.9353 21.3250 22.8271 23.3009 23.3466 23.6836 24.0417 24.3838 24.6891 25.0795 25.6987 25.9731 26.1650 26.3828 27.1001 27.3781 27.6559 28.1425 28.2699 28.7106 29.6627 30.0380 30.2529 30.7131 30.9893 31.2499 31.4690 31.5841 32.0157 32.1617 32.3924 32.5867 32.9820 33.1991 33.3328 33.8308 34.0024 34.4589 34.9341 35.2104 36.0515 36.3265 36.5256 36.9462 37.4135 37.5706 37.9192 38.4448 38.9095 40.2950 41.2668 42.2820 44.9610 46.4387 46.6095 46.9397 47.1125 47.3653 47.6662 47.8384 47.9310 48.0248 48.1818 48.2748 48.3133 48.3588 48.4937 48.5431 48.7151 48.8280 48.8681 49.1211 49.3304 49.3637 49.5149 49.8299 51.2630 51.2773 51.6547 52.7009 52.9927 53.4240 54.2553 54.4217 55.3649 56.9863 62.9945 64.9267 66.3846 67.2767 67.4158 67.7711 68.2199 69.5450 69.6140 70.9374 72.2074 72.5657 73.3808 73.8401 74.1236 75.0138 75.6206 77.6203 79.6673 84.0403 87.3926 89.1507 89.3229 270.7573 687.3228 688.9440 691.7684 693.4929 694.7930 696.9201 698.7419 890.2221 891.3042 898.8186 -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 -0.905691 0.497761 0.498389 0.469901 -0.892463 0.474216 -0.812551 0.525513 0.469290 0.493466 -0.897132 0.475536 -0.865276 0.474751 0.474568 -0.898120 0.474771 0.471199 -0.895015 0.476627 0.475570 0.669360 -0.409807 -0.429674 -0.415187 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 8.9057 0.5022 0.5016 0.5301 8.8925 0.5258 8.8126 0.4745 0.5307 0.5065 8.8971 0.5245 8.8653 0.5252 0.5254 8.8981 0.5252 0.5288 8.8950 0.5234 0.5244 4.3306 9.4098 9.4297 9.4152 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 -0.9057 0.4978 0.4984 0.4699 -0.8925 0.4742 -0.8126 0.5255 0.4693 0.4935 -0.8971 0.4755 -0.8653 0.4748 0.4746 -0.8981 0.4748 0.4712 -0.8950 0.4766 0.4756 0.6694 -0.4098 -0.4297 -0.4152 1.6833 0.7807 0.7800 0.7707 1.6637 0.7895 1.8257 0.7449 0.7652 0.7732 1.6748 0.7955 1.6945 0.7591 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