Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.4817,-.1597,-.2546;.4121,-1.4364,-.8216;-.4612,.6639,-.9014;.1883,-.2427,1.1121;1.8118,.4426,-.3808;-2.2353,.8145,-.6122;2.8923,-.2279,.0933;3.2662,-3.7149,-.2746;-4.0222,3.5701,-1.2272;-1.6227,.1103,2.0725;3.7435,-.8183,.4109;3.6657,-.9715,1.3651;-3.102,.9654,-.1825;-3.3133,1.9897,-.2708;3.6108,-1.7293,-.0598;-2.9423,.7259,.823;-3.5814,3.4009,-.3873;-4.2173,3.6612,.2883;3.2596,-2.9454,-.8521;2.3322,-2.8074,-1.076;-2.5606,.3325,2.1731;-2.9947,-.5,2.396;2.0207,.7161,-1.2832; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 649.4466626525 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 2.012e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.031 sec Total time needed 0.038 sec 1 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" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.4817,-.1597,-.2546;.4121,-1.4364,-.8216;-.4612,.6639,-.9014;.1883,-.2427,1.1121;1.8118,.4426,-.3808;-2.2353,.8145,-.6122;2.8923,-.2279,.0933;3.2662,-3.7149,-.2746;-4.0222,3.5701,-1.2272;-1.6227,.1103,2.0725;3.7435,-.8183,.4109;3.6657,-.9715,1.3651;-3.102,.9654,-.1825;-3.3133,1.9897,-.2708;3.6108,-1.7293,-.0598;-2.9423,.7259,.823;-3.5814,3.4009,-.3873;-4.2173,3.6612,.2883;3.2596,-2.9454,-.8521;2.3322,-2.8074,-1.076;-2.5606,.3325,2.1731;-2.9947,-.5,2.396;2.0207,.7161,-1.2832; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 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 1619 GEPOL Volume 1047.4223 GEPOL Surface-area 782.0592 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16430622 649.44666265 -1431.61096888 -2364.71797655 933.10700767 -0.14474548 -1559.40808477 777.24377855 2.00633074 45.999990551098 45.999990551098 91.999981102195 -49.262011632713 -4.187694413770 -53.449706046483 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.9847 -681.8044 -681.6571 -532.0488 -532.0224 -531.2642 -531.1920 -531.1467 -530.7602 -192.2691 -35.8053 -34.5863 -34.3863 -32.4662 -32.4474 -31.2382 -31.0619 -30.9837 -30.4783 -17.9531 -17.6812 -17.6262 -17.3930 -17.3610 -16.7918 -16.7138 -16.6961 -16.1729 -15.3986 -15.3019 -13.9553 -13.8625 -13.2214 -13.1525 -13.0233 -12.9559 -12.8042 -12.4055 -12.2679 -12.1890 -11.6908 -11.4781 -11.2409 -10.9392 -10.9060 -10.5697 3.0418 3.3129 3.8728 4.4089 4.6545 5.3054 5.8792 5.9706 6.0172 7.5813 7.9348 8.1700 8.4596 9.1088 9.3976 9.9007 10.2177 12.5339 12.9007 13.1178 14.6974 20.3165 20.9814 21.6258 22.3923 22.5841 23.2890 23.9161 24.4030 24.5825 24.9069 25.0143 25.7996 25.9846 26.0843 26.3106 26.8121 27.3683 27.9621 28.4957 28.8294 29.4319 29.7944 30.5661 30.8319 30.9973 31.4689 31.5470 32.0304 32.0611 32.1396 32.3233 32.5919 32.8184 33.5008 33.8889 34.5502 34.6509 35.2136 35.6426 35.8573 36.6907 37.0272 37.3491 38.9839 39.7258 40.3978 41.3580 42.7955 44.5986 45.8194 46.0618 46.2896 46.4129 46.5347 46.6384 47.2383 47.3113 47.4319 47.5332 47.5945 47.6599 47.9831 48.3858 48.5578 48.8234 48.9788 49.1095 49.1524 49.5145 49.9904 50.1900 51.1196 51.7582 51.9562 52.8055 53.3105 55.9951 61.9027 64.8115 64.8762 65.3205 65.8126 65.9969 67.7895 68.3219 69.2488 70.7947 71.9275 72.1057 72.3908 72.9809 75.6930 76.9913 78.6292 80.1912 82.6612 87.1965 88.7459 89.0035 270.4391 687.6661 688.2730 691.6581 693.6600 696.9853 697.3210 890.0148 890.4259 898.2468 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.720026 -0.399568 -0.408678 -0.401466 -0.772186 0.515668 0.542659 0.489842 0.494327 0.485759 -0.853423 0.516553 -0.876488 0.522671 0.515910 0.518589 -0.851606 0.494162 -0.859536 0.484127 -0.865952 0.491166 0.497444 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2800 9.3996 9.4087 9.4015 8.7722 0.4843 0.4573 0.5102 0.5057 0.5142 8.8534 0.4834 8.8765 0.4773 0.4841 0.4814 8.8516 0.5058 8.8595 0.5159 8.8660 0.5088 0.5026 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 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 8.0000 1.0000 1.0000 0.7200 -0.3996 -0.4087 -0.4015 -0.7722 0.5157 0.5427 0.4898 0.4943 0.4858 -0.8534 0.5166 -0.8765 0.5227 0.5159 0.5186 -0.8516 0.4942 -0.8595 0.4841 -0.8660 0.4912 0.4974 3.6272 1.0060 1.0011 1.0020 1.8745 0.7533 0.7167 0.7458 0.7412 0.7705 1.7580 0.7228 1.7270 0.7484 0.7563 0.7524 1.7388 0.7414 1.7239 0.7627 1.7206 0.7447 0.7346 3.6272 1.0060 1.0011 1.0020 1.8745 0.7533 0.7167 0.7458 0.7412 0.7705 1.7580 0.7228 1.7270 0.7484 0.7563 0.7524 1.7388 0.7414 1.7239 0.7627 1.7206 0.7447 0.7346 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9435 0.8600 0.9073 0.8463 0.1020 0.2610 0.7249 0.6459 0.4517 0.7463 0.7412 0.7074 0.7203 0.5314 0.5091 0.5149 0.2393 0.2248 0.2394 0.7414 0.7299 0.7451 0 1 0 2 0 3 0 4 2 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007502529 -782.099701894828 -3.71075 2.15039 -1.56036 2.48482 -2.41698 0.06784 2.84673 -1.93462 0.91211 1.80866 4.59726 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.4844,-.1571,-.2509;.4141,-1.4334,-.8188;-.4644,.6647,-.8948;.1983,-.2415,1.1167;1.8124,.4492,-.3817;-2.2282,.8249,-.611;2.8893,-.2285,.0938;3.2646,-3.7193,-.263;-4.0225,3.5698,-1.2307;-1.6308,.118,2.0852;3.7432,-.8196,.4032;3.6734,-.97,1.3586;-3.0985,.9685,-.1865;-3.3131,1.9922,-.2575;3.6089,-1.7327,-.0638;-2.9496,.7089,.8149;-3.5833,3.405,-.3874;-4.2248,3.6658,.2844;3.2682,-2.9548,-.8507;2.3421,-2.8212,-1.09;-2.5707,.3332,2.173;-2.9984,-.5035,2.3925;2.0168,.7212,-1.2855; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 649.0200285424 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 0.018 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.038 sec Total time needed 0.057 sec 1 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" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.4844,-.1571,-.2509;.4141,-1.4334,-.8188;-.4644,.6647,-.8948;.1983,-.2415,1.1167;1.8124,.4492,-.3817;-2.2282,.8249,-.611;2.8893,-.2285,.0938;3.2646,-3.7193,-.263;-4.0225,3.5698,-1.2307;-1.6308,.118,2.0852;3.7432,-.8196,.4032;3.6734,-.97,1.3586;-3.0985,.9685,-.1865;-3.3131,1.9922,-.2575;3.6089,-1.7327,-.0638;-2.9496,.7089,.8149;-3.5833,3.405,-.3874;-4.2248,3.6658,.2844;3.2682,-2.9548,-.8507;2.3421,-2.8212,-1.09;-2.5707,.3332,2.173;-2.9984,-.5035,2.3925;2.0168,.7212,-1.2855; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 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 1622 GEPOL Volume 1047.8728 GEPOL Surface-area 783.0502 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -782.16426488 649.02002854 -1431.18429342 -2363.89401232 932.70971890 -0.14486746 -1559.39847674 777.23421185 2.00634307 45.999992895551 45.999992895551 91.999985791102 -49.260549542186 -4.187451386445 -53.448000928632 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.9849 -681.7967 -681.6525 -532.0534 -532.0166 -531.2789 -531.1965 -531.1610 -530.7609 -192.2660 -35.7976 -34.5816 -34.3789 -32.4680 -32.4433 -31.2288 -31.0459 -30.9875 -30.4764 -17.9511 -17.6835 -17.6228 -17.4035 -17.3578 -16.7678 -16.7071 -16.6693 -16.1674 -15.3913 -15.2928 -13.9513 -13.8571 -13.2170 -13.1517 -13.0221 -12.9568 -12.8048 -12.4074 -12.2624 -12.1833 -11.6857 -11.4816 -11.2381 -10.9395 -10.9098 -10.5708 3.0352 3.3041 3.8605 4.3946 4.6536 5.3208 5.8601 5.9553 5.9978 7.5703 7.9299 8.1355 8.4513 9.1129 9.3909 9.8971 10.2323 12.5208 12.9104 13.0841 14.6943 20.3401 20.9952 21.6258 22.3847 22.5545 23.2887 23.9108 24.3701 24.5718 24.9119 24.9949 25.8138 25.9665 26.0716 26.3137 26.8113 27.4111 27.9516 28.4848 28.8141 29.3993 29.7827 30.5354 30.8266 30.9805 31.4465 31.5340 32.0125 32.0817 32.1241 32.3175 32.5825 32.8092 33.5068 33.8817 34.5763 34.6625 35.2348 35.6144 35.8878 36.6961 37.0322 37.3559 38.9603 39.6522 40.3748 41.3670 42.7393 44.5859 45.8035 46.0681 46.2852 46.4156 46.5252 46.6265 47.2297 47.3127 47.4058 47.5301 47.6053 47.6677 47.9787 48.3720 48.5537 48.8201 48.9785 49.1062 49.1693 49.5333 49.9829 50.1838 51.0879 51.7698 51.9305 52.8000 53.3226 56.0032 61.8990 64.7643 64.7995 65.3091 65.7881 65.9735 67.7949 68.3283 69.3023 70.8654 71.8680 72.0644 72.3313 72.9393 75.6946 77.0251 78.5873 80.1302 82.6408 87.1536 88.7371 89.0085 270.4228 687.6370 688.2343 691.6199 693.6696 696.9714 697.3297 890.0138 890.4310 898.2417 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.719848 -0.399630 -0.409664 -0.401383 -0.772236 0.515836 0.543064 0.490082 0.494216 0.485529 -0.853790 0.516508 -0.876410 0.522607 0.516100 0.518589 -0.851999 0.494045 -0.859178 0.484398 -0.865029 0.491119 0.497379 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2802 9.3996 9.4097 9.4014 8.7722 0.4842 0.4569 0.5099 0.5058 0.5145 8.8538 0.4835 8.8764 0.4774 0.4839 0.4814 8.8520 0.5060 8.8592 0.5156 8.8650 0.5089 0.5026 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 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 8.0000 1.0000 1.0000 0.7198 -0.3996 -0.4097 -0.4014 -0.7722 0.5158 0.5431 0.4901 0.4942 0.4855 -0.8538 0.5165 -0.8764 0.5226 0.5161 0.5186 -0.8520 0.4940 -0.8592 0.4844 -0.8650 0.4911 0.4974 3.6278 1.0058 1.0000 1.0016 1.8746 0.7534 0.7163 0.7455 0.7413 0.7701 1.7575 0.7228 1.7269 0.7486 0.7561 0.7528 1.7382 0.7414 1.7246 0.7619 1.7221 0.7446 0.7347 3.6278 1.0058 1.0000 1.0016 1.8746 0.7534 0.7163 0.7455 0.7413 0.7701 1.7575 0.7228 1.7269 0.7486 0.7561 0.7528 1.7382 0.7414 1.7246 0.7619 1.7221 0.7446 0.7347 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9447 0.8572 0.9094 0.8465 0.1036 0.2608 0.7250 0.6444 0.4515 0.7461 0.7413 0.7095 0.7203 0.5308 0.5100 0.5155 0.2385 0.2251 0.2392 0.7415 0.7307 0.7452 0 1 0 2 0 3 0 4 2 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007490854 -782.099826876517 -3.74166 2.17399 -1.56768 2.45928 -2.41598 0.04329 2.81898 -1.90322 0.91577 1.81607 4.61609 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.4893,-.1529,-.2418;.4186,-1.4282,-.8112;-.4718,.6643,-.8808;.2166,-.2386,1.1273;1.8128,.462,-.3834;-2.2137,.8321,-.6047;2.891,-.2245,.0848;3.2641,-3.7276,-.2375;-4.025,3.5767,-1.2335;-1.6516,.1282,2.1175;3.7422,-.823,.3871;3.6802,-.9681,1.3441;-3.0878,.9752,-.187;-3.3088,1.9939,-.2638;3.6063,-1.7394,-.0751;-2.9459,.72,.8142;-3.591,3.4128,-.3851;-4.2449,3.6663,.28;3.2877,-2.9758,-.8469;2.3657,-2.853,-1.1176;-2.5959,.3284,2.1803;-3.0136,-.5205,2.3738;2.007,.7313,-1.2904; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 648.0609143613 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 2.019e-02 Time for diagonalization 0.018 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.016 sec Total time needed 0.036 sec 1 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" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.4893,-.1529,-.2418;.4186,-1.4282,-.8112;-.4718,.6643,-.8808;.2166,-.2386,1.1273;1.8128,.462,-.3834;-2.2137,.8321,-.6047;2.891,-.2245,.0848;3.2641,-3.7276,-.2375;-4.025,3.5767,-1.2335;-1.6516,.1282,2.1175;3.7422,-.823,.3871;3.6802,-.9681,1.3441;-3.0878,.9752,-.187;-3.3088,1.9939,-.2638;3.6063,-1.7394,-.0751;-2.9459,.72,.8142;-3.591,3.4128,-.3851;-4.2449,3.6663,.28;3.2877,-2.9758,-.8469;2.3657,-2.853,-1.1176;-2.5959,.3284,2.1803;-3.0136,-.5205,2.3738;2.007,.7313,-1.2904; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 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 1628 GEPOL Volume 1049.7642 GEPOL Surface-area 785.9488 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -782.16405948 648.06091436 -1430.22497384 -2362.00678083 931.78180699 -0.14506269 -1559.36538118 777.20132170 2.00638540 45.999993669028 45.999993669028 91.999987338056 -49.256795927781 -4.186928969568 -53.443724897348 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.9884 -681.7688 -681.6326 -532.0567 -532.0486 -531.2480 -531.1946 -531.1543 -530.7575 -192.2643 -35.7815 -34.5706 -34.3621 -32.4912 -32.4315 -31.1975 -31.0093 -30.9806 -30.4693 -17.9569 -17.6984 -17.6171 -17.4204 -17.3552 -16.7134 -16.6877 -16.6069 -16.1573 -15.3760 -15.2742 -13.9400 -13.8438 -13.2088 -13.1462 -13.0139 -12.9498 -12.7991 -12.4199 -12.2487 -12.1695 -11.6725 -11.4839 -11.2238 -10.9311 -10.9061 -10.5682 3.0228 3.2891 3.8400 4.3691 4.6529 5.3502 5.8264 5.9398 5.9563 7.5457 7.9279 8.0754 8.4270 9.1313 9.3936 9.8946 10.2143 12.5042 12.9248 13.0115 14.6877 20.3426 21.0115 21.6464 22.3772 22.5662 23.2835 23.8850 24.3685 24.5108 24.8917 24.9742 25.8265 25.9500 26.0651 26.3442 26.8101 27.4369 27.9292 28.4891 28.7764 29.3599 29.7797 30.4633 30.8279 30.9753 31.4296 31.5097 32.0027 32.0777 32.1057 32.2963 32.5758 32.8008 33.5140 33.8818 34.6025 34.7135 35.2757 35.6322 35.9311 36.7282 37.0364 37.3688 38.8800 39.5237 40.2953 41.3042 42.6379 44.5662 45.7611 46.0742 46.2807 46.3984 46.5184 46.6200 47.2240 47.3205 47.4025 47.5275 47.6431 47.6892 47.9691 48.3629 48.5532 48.8012 48.9665 49.0903 49.2081 49.5367 49.9600 50.1559 51.0301 51.7960 51.8980 52.8036 53.3480 56.0072 61.8818 64.6576 64.7184 65.2207 65.7494 65.9049 67.7989 68.3079 69.4443 71.0102 71.8081 71.9583 72.2324 72.8684 75.7358 77.0862 78.5583 80.0273 82.6203 87.0665 88.7120 89.0142 270.3856 687.6009 688.1740 691.5373 693.7068 696.9653 697.3096 890.0104 890.4470 898.2297 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.719050 -0.399477 -0.412030 -0.400686 -0.772221 0.516703 0.543366 0.490021 0.493452 0.485152 -0.854421 0.516543 -0.876771 0.522411 0.516543 0.518849 -0.851909 0.493277 -0.857291 0.484580 -0.863246 0.490964 0.497140 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2810 9.3995 9.4120 9.4007 8.7722 0.4833 0.4566 0.5100 0.5065 0.5148 8.8544 0.4835 8.8768 0.4776 0.4835 0.4812 8.8519 0.5067 8.8573 0.5154 8.8632 0.5090 0.5029 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 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 8.0000 1.0000 1.0000 0.7190 -0.3995 -0.4120 -0.4007 -0.7722 0.5167 0.5434 0.4900 0.4935 0.4852 -0.8544 0.5165 -0.8768 0.5224 0.5165 0.5188 -0.8519 0.4933 -0.8573 0.4846 -0.8632 0.4910 0.4971 3.6293 1.0056 0.9972 1.0016 1.8750 0.7533 0.7162 0.7455 0.7419 0.7689 1.7565 0.7227 1.7267 0.7497 0.7557 0.7529 1.7379 0.7421 1.7273 0.7606 1.7239 0.7447 0.7350 3.6293 1.0056 0.9972 1.0016 1.8750 0.7533 0.7162 0.7455 0.7419 0.7689 1.7565 0.7227 1.7267 0.7497 0.7557 0.7529 1.7379 0.7421 1.7273 0.7606 1.7239 0.7447 0.7350 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.9475 0.8505 0.9146 0.8467 0.1072 0.2605 0.7253 0.6406 0.4514 0.7461 0.7420 0.7137 0.7203 0.5292 0.5124 0.5171 0.2372 0.2260 0.2375 0.7422 0.7328 0.7454 0 1 0 2 0 3 0 4 2 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007465905 -782.099992485038 -3.78966 2.22361 -1.56605 2.43195 -2.41341 0.01853 2.71903 -1.84914 0.86989 1.79152 4.55369 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.4932,-.149,-.2314;.4239,-1.4239,-.8;-.4778,.6629,-.8698;.229,-.2308,1.1377;1.8119,.474,-.3855;-2.1876,.8491,-.5916;2.8949,-.2218,.0672;3.276,-3.7351,-.213;-4.0274,3.5839,-1.2364;-1.6802,.1405,2.1595;3.7409,-.8274,.3665;3.6844,-.9674,1.3246;-3.0713,.9859,-.1883;-3.3014,1.9995,-.2635;3.607,-1.7469,-.0918;-2.9483,.7257,.8122;-3.6012,3.4245,-.3832;-4.2698,3.6666,.272;3.3121,-2.9997,-.8426;2.3954,-2.8938,-1.1392;-2.6307,.3225,2.1894;-3.0374,-.5392,2.3532;1.9961,.7394,-1.2958; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 646.9944314337 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 2.028e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 sec Total time needed 0.020 sec 1 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" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.4932,-.149,-.2314;.4239,-1.4239,-.8;-.4778,.6629,-.8698;.229,-.2308,1.1377;1.8119,.474,-.3855;-2.1876,.8491,-.5916;2.8949,-.2218,.0672;3.276,-3.7351,-.213;-4.0274,3.5839,-1.2364;-1.6802,.1405,2.1595;3.7409,-.8274,.3665;3.6844,-.9674,1.3246;-3.0713,.9859,-.1883;-3.3014,1.9995,-.2635;3.607,-1.7469,-.0918;-2.9483,.7257,.8122;-3.6012,3.4245,-.3832;-4.2698,3.6666,.272;3.3121,-2.9997,-.8426;2.3954,-2.8938,-1.1392;-2.6307,.3225,2.1894;-3.0374,-.5392,2.3532;1.9961,.7394,-1.2958; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 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 1631 GEPOL Volume 1051.6744 GEPOL Surface-area 789.1598 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16381424 646.99443143 -1429.15824567 -2359.91015665 930.75191098 -0.14530006 -1559.35842128 777.19460704 2.00639377 46.000003486464 46.000003486464 92.000006972928 -49.255794135047 -4.186620564858 -53.442414699905 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.9980 -681.7566 -681.6185 -532.0618 -532.0575 -531.2399 -531.1893 -531.1880 -530.7484 -192.2602 -35.7755 -34.5686 -34.3548 -32.4966 -32.4274 -31.1752 -31.0215 -30.9681 -30.4601 -17.9772 -17.7030 -17.6149 -17.4402 -17.3432 -16.6827 -16.6607 -16.5960 -16.1516 -15.3659 -15.2655 -13.9269 -13.8332 -13.2047 -13.1460 -13.0142 -12.9521 -12.8001 -12.4284 -12.2414 -12.1626 -11.6659 -11.4828 -11.2107 -10.9445 -10.9006 -10.5624 3.0161 3.2779 3.8234 4.3525 4.6585 5.3886 5.8085 5.9052 5.9454 7.5190 7.9167 8.0225 8.3882 9.1569 9.4114 9.8752 10.1898 12.4859 12.8888 12.9936 14.6870 20.3673 21.0163 21.6777 22.3683 22.5853 23.2742 23.8450 24.3449 24.4614 24.8829 24.9716 25.8372 25.9410 26.0732 26.3735 26.7939 27.4537 27.9033 28.4973 28.7295 29.3399 29.7670 30.3770 30.8404 30.9973 31.3987 31.5021 31.9853 32.0864 32.0969 32.2759 32.5774 32.7977 33.5134 33.8732 34.6297 34.7630 35.3041 35.6393 35.9735 36.7565 37.0637 37.3832 38.7124 39.4466 40.1926 41.2176 42.5618 44.5683 45.7204 46.0746 46.2806 46.3861 46.5080 46.6187 47.2040 47.3183 47.4081 47.5270 47.6664 47.6875 47.9569 48.3526 48.5392 48.7642 48.9573 49.0800 49.2410 49.5509 49.9316 50.1200 50.9854 51.8038 51.8979 52.7961 53.3920 56.0027 61.8606 64.6119 64.6774 65.0972 65.7180 65.8472 67.8119 68.2741 69.6224 71.2279 71.7992 71.9228 72.1818 72.8324 75.8259 77.1814 78.4368 79.9656 82.6176 86.9951 88.7012 89.0067 270.3693 687.5657 688.1088 691.4169 693.7385 696.9483 697.2911 890.0133 890.4628 898.2187 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.717942 -0.399004 -0.414367 -0.399405 -0.772174 0.517599 0.543463 0.490362 0.492779 0.484855 -0.854995 0.516685 -0.877148 0.522157 0.517385 0.518817 -0.852545 0.492633 -0.856525 0.485279 -0.861369 0.490747 0.496827 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2821 9.3990 9.4144 9.3994 8.7722 0.4824 0.4565 0.5096 0.5072 0.5151 8.8550 0.4833 8.8771 0.4778 0.4826 0.4812 8.8525 0.5074 8.8565 0.5147 8.8614 0.5093 0.5032 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 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 8.0000 1.0000 1.0000 0.7179 -0.3990 -0.4144 -0.3994 -0.7722 0.5176 0.5435 0.4904 0.4928 0.4849 -0.8550 0.5167 -0.8771 0.5222 0.5174 0.5188 -0.8525 0.4926 -0.8565 0.4853 -0.8614 0.4907 0.4968 3.6310 1.0058 0.9943 1.0025 1.8755 0.7532 0.7166 0.7451 0.7425 0.7674 1.7555 0.7226 1.7265 0.7508 0.7548 0.7533 1.7367 0.7427 1.7288 0.7587 1.7260 0.7447 0.7352 3.6310 1.0058 0.9943 1.0025 1.8755 0.7532 0.7166 0.7451 0.7425 0.7674 1.7555 0.7226 1.7265 0.7508 0.7548 0.7533 1.7367 0.7427 1.7288 0.7587 1.7260 0.7447 0.7352 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.9510 0.8421 0.9213 0.8469 0.1124 0.2605 0.7257 0.6352 0.4517 0.7457 0.7427 0.7182 0.7201 0.5275 0.5156 0.5192 0.2350 0.2265 0.2358 0.7429 0.7346 0.7455 0 1 0 2 0 3 0 4 2 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007436838 -782.100136433731 -3.81940 2.27545 -1.54395 2.39344 -2.41762 -0.02418 2.62060 -1.78705 0.83355 1.75476 4.46024 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.4945,-.1437,-.223;.429,-1.4202,-.7851;-.483,.6618,-.8675;.2323,-.214,1.1445;1.809,.4849,-.3891;-2.1473,.8735,-.5679;2.8932,-.2278,.0471;3.308,-3.7437,-.1917;-4.0314,3.5939,-1.2387;-1.7242,.1444,2.209;3.7404,-.8314,.338;3.6969,-.9652,1.2976;-3.0454,1.0016,-.1868;-3.2878,2.0087,-.2638;3.6114,-1.7563,-.1127;-2.95,.7389,.8144;-3.6159,3.4399,-.3805;-4.3015,3.6639,.2627;3.3428,-3.0263,-.8379;2.4311,-2.9457,-1.1499;-2.6774,.3142,2.2028;-3.0787,-.5564,2.3315;1.9853,.7444,-1.3026; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 645.8110547770 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 2.015e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 sec Total time needed 0.022 sec 1 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" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.4945,-.1437,-.223;.429,-1.4202,-.7851;-.483,.6618,-.8675;.2323,-.214,1.1445;1.809,.4849,-.3891;-2.1473,.8735,-.5679;2.8932,-.2278,.0471;3.308,-3.7437,-.1917;-4.0314,3.5939,-1.2387;-1.7242,.1444,2.209;3.7404,-.8314,.338;3.6969,-.9652,1.2976;-3.0454,1.0016,-.1868;-3.2878,2.0087,-.2638;3.6114,-1.7563,-.1127;-2.95,.7389,.8144;-3.6159,3.4399,-.3805;-4.3015,3.6639,.2627;3.3428,-3.0263,-.8379;2.4311,-2.9457,-1.1499;-2.6774,.3142,2.2028;-3.0787,-.5564,2.3315;1.9853,.7444,-1.3026; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 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 1631 GEPOL Volume 1053.3547 GEPOL Surface-area 792.3367 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16358343 645.81105478 -1427.97463820 -2357.56941413 929.59477592 -0.14562958 -1559.37319208 777.20960865 2.00637405 46.000020464829 46.000020464829 92.000040929658 -49.257699151948 -4.186602039587 -53.444301191535 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -682.0211 -681.7467 -681.6095 -532.0677 -532.0674 -531.2127 -531.2060 -531.1952 -530.7372 -192.2557 -35.7821 -34.5783 -34.3575 -32.4946 -32.4354 -31.1582 -31.0677 -30.9624 -30.4518 -18.0109 -17.7025 -17.6167 -17.4650 -17.3319 -16.6623 -16.6493 -16.6274 -16.1515 -15.3631 -15.2657 -13.9132 -13.8218 -13.2138 -13.1485 -13.0201 -12.9546 -12.8066 -12.4372 -12.2438 -12.1612 -11.6667 -11.4828 -11.1954 -10.9643 -10.8956 -10.5577 3.0199 3.2730 3.8167 4.3472 4.6699 5.4389 5.8137 5.8662 5.9631 7.4928 7.8994 7.9648 8.3529 9.1785 9.4610 9.8475 10.2099 12.4633 12.8154 13.0292 14.7014 20.3995 21.0218 21.7150 22.3680 22.6286 23.2829 23.7886 24.3143 24.4264 24.8795 24.9797 25.8504 25.9514 26.0934 26.4097 26.7627 27.4536 27.8720 28.4945 28.6746 29.3186 29.7390 30.2848 30.8698 31.0366 31.3659 31.5112 31.9777 32.0882 32.1181 32.2563 32.5889 32.8025 33.4992 33.8577 34.6430 34.8212 35.3344 35.6561 36.0407 36.7704 37.0930 37.4243 38.4813 39.4055 40.0462 41.0782 42.5487 44.5944 45.6833 46.0635 46.2923 46.3737 46.4902 46.6161 47.1786 47.3246 47.4187 47.5296 47.6620 47.6982 47.9432 48.3306 48.5227 48.7098 48.9466 49.0850 49.2792 49.5772 49.9119 50.0826 50.9586 51.7902 51.9322 52.7895 53.4538 55.9987 61.8467 64.6432 64.6767 65.0080 65.6647 65.8324 67.8520 68.2517 69.8731 71.5575 71.8406 71.9992 72.2287 72.8314 75.9440 77.3745 78.2545 79.9310 82.6078 86.9437 88.7228 88.9853 270.3676 687.5560 688.0823 691.2753 693.7677 696.9350 697.3339 890.0354 890.4820 898.2275 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.716322 -0.398094 -0.416710 -0.397389 -0.772131 0.518994 0.543865 0.490668 0.491847 0.484657 -0.855498 0.516849 -0.878306 0.521754 0.518224 0.518756 -0.853084 0.491736 -0.855655 0.485965 -0.859895 0.490634 0.496491 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2837 9.3981 9.4167 9.3974 8.7721 0.4810 0.4561 0.5093 0.5082 0.5153 8.8555 0.4832 8.8783 0.4782 0.4818 0.4812 8.8531 0.5083 8.8557 0.5140 8.8599 0.5094 0.5035 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 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 8.0000 1.0000 1.0000 0.7163 -0.3981 -0.4167 -0.3974 -0.7721 0.5190 0.5439 0.4907 0.4918 0.4847 -0.8555 0.5168 -0.8783 0.5218 0.5182 0.5188 -0.8531 0.4917 -0.8557 0.4860 -0.8599 0.4906 0.4965 3.6332 1.0064 0.9913 1.0043 1.8758 0.7527 0.7168 0.7447 0.7433 0.7656 1.7545 0.7224 1.7253 0.7523 0.7539 0.7538 1.7354 0.7435 1.7303 0.7567 1.7274 0.7447 0.7355 3.6332 1.0064 0.9913 1.0043 1.8758 0.7527 0.7168 0.7447 0.7433 0.7656 1.7545 0.7224 1.7253 0.7523 0.7539 0.7538 1.7354 0.7435 1.7303 0.7567 1.7274 0.7447 0.7355 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.9551 0.8316 0.9295 0.8477 0.1197 0.2600 0.7260 0.6272 0.4521 0.7454 0.7436 0.7228 0.7200 0.5258 0.5196 0.5218 0.2322 0.2271 0.2335 0.7438 0.7365 0.7455 0 1 0 2 0 3 0 4 2 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007402767 -782.100296010627 -3.81768 2.32773 -1.48995 2.32324 -2.42069 -0.09746 2.55280 -1.73918 0.81362 1.70042 4.32211 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.4907,-.1409,-.2239;.426,-1.4197,-.7788;-.4828,.664,-.8775;.2214,-.2007,1.1416;1.8063,.4836,-.3918;-2.1225,.8896,-.5511;2.8967,-.2318,.0325;3.3335,-3.7463,-.1804;-4.0332,3.598,-1.2387;-1.7523,.1319,2.2262;3.743,-.8327,.3241;3.7026,-.9629,1.284;-3.0286,1.0119,-.1831;-3.2769,2.0163,-.2585;3.6174,-1.7601,-.122;-2.9517,.7432,.8176;-3.6239,3.448,-.378;-4.3165,3.6603,.2595;3.3603,-3.0375,-.8334;2.4512,-2.9725,-1.1515;-2.7012,.3102,2.209;-3.1099,-.5548,2.33;1.9821,.7421,-1.3055; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 645.3102352107 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 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.016 sec Total time needed 0.022 sec 1 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" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.4907,-.1409,-.2239;.426,-1.4197,-.7788;-.4828,.664,-.8775;.2214,-.2007,1.1416;1.8063,.4836,-.3918;-2.1225,.8896,-.5511;2.8967,-.2318,.0325;3.3335,-3.7463,-.1804;-4.0332,3.598,-1.2387;-1.7523,.1319,2.2262;3.743,-.8327,.3241;3.7026,-.9629,1.284;-3.0286,1.0119,-.1831;-3.2769,2.0163,-.2585;3.6174,-1.7601,-.122;-2.9517,.7432,.8176;-3.6239,3.448,-.378;-4.3165,3.6603,.2595;3.3603,-3.0375,-.8334;2.4512,-2.9725,-1.1515;-2.7012,.3102,2.209;-3.1099,-.5548,2.33;1.9821,.7421,-1.3055; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 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 1636 GEPOL Volume 1053.8169 GEPOL Surface-area 793.3819 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16348919 645.31023521 -1427.47372440 -2356.56898248 929.09525808 -0.14575890 -1559.39408250 777.23059331 2.00634676 46.000026996122 46.000026996122 92.000053992245 -49.260965894572 -4.186865183398 -53.447831077971 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -682.0308 -681.7496 -681.6099 -532.0633 -532.0570 -531.1910 -531.1853 -531.1779 -530.7331 -192.2508 -35.7900 -34.5864 -34.3618 -32.4869 -32.4451 -31.1704 -31.0867 -30.9782 -30.4500 -18.0295 -17.7023 -17.6225 -17.4742 -17.3304 -16.6800 -16.6657 -16.6566 -16.1556 -15.3649 -15.2701 -13.9095 -13.8178 -13.2199 -13.1486 -13.0235 -12.9497 -12.8107 -12.4348 -12.2485 -12.1639 -11.6698 -11.4807 -11.1907 -10.9674 -10.8945 -10.5527 3.0302 3.2833 3.8313 4.3516 4.6811 5.4698 5.8247 5.8781 5.9830 7.4799 7.8956 7.9587 8.3491 9.1958 9.5074 9.8446 10.2048 12.4693 12.7980 13.0482 14.7106 20.4185 21.0219 21.7327 22.3709 22.6574 23.2970 23.7633 24.3001 24.4345 24.8882 24.9927 25.8766 25.9517 26.1009 26.4370 26.7396 27.4684 27.8592 28.4873 28.6580 29.3327 29.7263 30.2596 30.8952 31.0722 31.3572 31.5363 32.0057 32.0954 32.1344 32.2668 32.5936 32.8139 33.4968 33.8457 34.6421 34.8489 35.3272 35.6656 36.0577 36.7613 37.0895 37.4644 38.3532 39.3616 40.0077 41.0473 42.5953 44.6238 45.6724 46.0552 46.2932 46.3665 46.4824 46.6293 47.1716 47.3314 47.4080 47.5323 47.6480 47.7020 47.9316 48.3228 48.5136 48.6953 48.9422 49.0959 49.2997 49.5977 49.9100 50.0781 50.9594 51.7894 51.9563 52.7788 53.4765 55.9906 61.8563 64.6860 64.7350 65.0500 65.6172 65.8431 67.8734 68.2457 70.0095 71.7327 71.9246 72.0999 72.3519 72.8834 76.0459 77.5332 78.2026 79.9681 82.6249 86.9550 88.7371 88.9645 270.3852 687.5965 688.0934 691.2466 693.7859 696.9503 697.3476 890.0450 890.4826 898.2260 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.715704 -0.397642 -0.417407 -0.396718 -0.772040 0.519697 0.543782 0.490650 0.491441 0.484382 -0.855321 0.516908 -0.879375 0.521518 0.518584 0.518779 -0.853230 0.491302 -0.854815 0.486200 -0.859096 0.490393 0.496306 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2843 9.3976 9.4174 9.3967 8.7720 0.4803 0.4562 0.5093 0.5086 0.5156 8.8553 0.4831 8.8794 0.4785 0.4814 0.4812 8.8532 0.5087 8.8548 0.5138 8.8591 0.5096 0.5037 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 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 8.0000 1.0000 1.0000 0.7157 -0.3976 -0.4174 -0.3967 -0.7720 0.5197 0.5438 0.4907 0.4914 0.4844 -0.8553 0.5169 -0.8794 0.5215 0.5186 0.5188 -0.8532 0.4913 -0.8548 0.4862 -0.8591 0.4904 0.4963 3.6339 1.0067 0.9906 1.0049 1.8758 0.7523 0.7172 0.7446 0.7436 0.7652 1.7545 0.7223 1.7239 0.7529 0.7535 0.7539 1.7349 0.7438 1.7314 0.7559 1.7282 0.7449 0.7356 3.6339 1.0067 0.9906 1.0049 1.8758 0.7523 0.7172 0.7446 0.7436 0.7652 1.7545 0.7223 1.7239 0.7529 0.7535 0.7539 1.7349 0.7438 1.7314 0.7559 1.7282 0.7449 0.7356 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.9572 0.8269 0.9322 0.8488 0.1235 0.2593 0.7261 0.6229 0.4533 0.7453 0.7440 0.7246 0.7200 0.5249 0.5213 0.5225 0.2310 0.2276 0.2328 0.7442 0.7375 0.7458 0 1 0 2 0 3 0 4 2 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007386218 -782.100389596735 -3.77536 2.32526 -1.45010 2.27212 -2.41658 -0.14447 2.57268 -1.74953 0.82315 1.67369 4.25419 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.4849,-.1367,-.2293;.4151,-1.4178,-.7773;-.4814,.6717,-.89;.2088,-.1878,1.1354;1.8042,.4784,-.3962;-2.1068,.9005,-.5392;2.8947,-.241,.0271;3.3533,-3.748,-.1674;-4.0334,3.5996,-1.2386;-1.773,.128,2.2463;3.7475,-.8326,.3129;3.7154,-.9601,1.2737;-3.0159,1.0208,-.1778;-3.2673,2.0237,-.2535;3.6247,-1.763,-.1281;-2.9505,.7482,.822;-3.629,3.4536,-.3752;-4.3275,3.6551,.2586;3.3754,-3.046,-.8282;2.4684,-2.9917,-1.1542;-2.7226,.3058,2.2142;-3.1351,-.5592,2.3243;1.9817,.7379,-1.3093; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 644.7635289419 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 2.000e-02 Time for diagonalization 0.008 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 0.019 sec 1 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" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.4849,-.1367,-.2293;.4151,-1.4178,-.7773;-.4814,.6717,-.89;.2088,-.1878,1.1354;1.8042,.4784,-.3962;-2.1068,.9005,-.5392;2.8947,-.241,.0271;3.3533,-3.748,-.1674;-4.0334,3.5996,-1.2386;-1.773,.128,2.2463;3.7475,-.8326,.3129;3.7154,-.9601,1.2737;-3.0159,1.0208,-.1778;-3.2673,2.0237,-.2535;3.6247,-1.763,-.1281;-2.9505,.7482,.822;-3.629,3.4536,-.3752;-4.3275,3.6551,.2586;3.3754,-3.046,-.8282;2.4684,-2.9917,-1.1542;-2.7226,.3058,2.2142;-3.1351,-.5592,2.3243;1.9817,.7379,-1.3093; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 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 1635 GEPOL Volume 1054.5560 GEPOL Surface-area 794.8591 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16339409 644.76352894 -1426.92692304 -2355.51080019 928.58387716 -0.14600069 -1559.40033025 777.23693615 2.00633842 46.000027252134 46.000027252134 92.000054504267 -49.261795456219 -4.186917705344 -53.448713161563 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -682.0394 -681.7400 -681.6026 -532.0706 -532.0458 -531.1935 -531.1933 -531.1852 -530.7251 -192.2428 -35.7895 -34.5863 -34.3560 -32.4824 -32.4539 -31.1663 -31.0879 -30.9743 -30.4458 -18.0369 -17.7042 -17.6245 -17.4805 -17.3301 -16.6841 -16.6745 -16.6706 -16.1556 -15.3617 -15.2654 -13.9048 -13.8105 -13.2207 -13.1411 -13.0213 -12.9444 -12.8069 -12.4293 -12.2488 -12.1583 -11.6661 -11.4782 -11.1902 -10.9713 -10.8933 -10.5478 3.0284 3.2789 3.8287 4.3464 4.6836 5.4859 5.8174 5.8621 5.9901 7.4684 7.8846 7.9393 8.3407 9.1960 9.5480 9.8560 10.2302 12.4762 12.8034 13.0516 14.7216 20.4413 21.0334 21.7371 22.3775 22.6727 23.3191 23.7524 24.2925 24.4418 24.8908 24.9928 25.8687 25.9384 26.0723 26.4278 26.7202 27.4463 27.8517 28.4633 28.6327 29.3274 29.7120 30.2258 30.9092 31.0926 31.3436 31.5425 32.0079 32.0966 32.1346 32.2730 32.5967 32.8267 33.4975 33.8414 34.6367 34.8673 35.3224 35.6834 36.0872 36.7224 37.0679 37.4977 38.2571 39.3159 39.9337 41.0250 42.6166 44.6480 45.6746 46.0492 46.2983 46.3710 46.4751 46.6343 47.1760 47.3439 47.4230 47.5438 47.6376 47.7015 47.9258 48.2957 48.5097 48.6852 48.9339 49.0973 49.3153 49.6245 49.9220 50.0895 50.9729 51.7693 51.9678 52.7738 53.4791 55.9934 61.8794 64.6638 64.7250 65.0243 65.5704 65.8479 67.8891 68.2365 70.1179 71.8226 71.9416 72.1083 72.3746 72.9038 76.1059 77.6501 78.2244 80.0051 82.6165 86.9659 88.7423 88.9566 270.3941 687.5995 688.0863 691.2147 693.7824 696.9787 697.3894 890.0500 890.4834 898.2272 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.715351 -0.397486 -0.417903 -0.397050 -0.771904 0.520303 0.544085 0.490985 0.491352 0.484531 -0.855468 0.516974 -0.880389 0.521400 0.518755 0.518869 -0.853417 0.491175 -0.854691 0.486725 -0.858998 0.490664 0.496138 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2846 9.3975 9.4179 9.3971 8.7719 0.4797 0.4559 0.5090 0.5086 0.5155 8.8555 0.4830 8.8804 0.4786 0.4812 0.4811 8.8534 0.5088 8.8547 0.5133 8.8590 0.5093 0.5039 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 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 8.0000 1.0000 1.0000 0.7154 -0.3975 -0.4179 -0.3971 -0.7719 0.5203 0.5441 0.4910 0.4914 0.4845 -0.8555 0.5170 -0.8804 0.5214 0.5188 0.5189 -0.8534 0.4912 -0.8547 0.4867 -0.8590 0.4907 0.4961 3.6345 1.0067 0.9902 1.0042 1.8758 0.7519 0.7170 0.7443 0.7438 0.7645 1.7543 0.7223 1.7223 0.7532 0.7533 0.7539 1.7345 0.7439 1.7316 0.7549 1.7282 0.7446 0.7358 3.6345 1.0067 0.9902 1.0042 1.8758 0.7519 0.7170 0.7443 0.7438 0.7645 1.7543 0.7223 1.7223 0.7532 0.7533 0.7539 1.7345 0.7439 1.7316 0.7549 1.7282 0.7446 0.7358 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.9589 0.8242 0.9333 0.8500 0.1258 0.2582 0.7262 0.6202 0.4541 0.7449 0.7441 0.7257 0.7200 0.5243 0.5220 0.5226 0.2306 0.2280 0.2326 0.7443 0.7380 0.7455 0 1 0 2 0 3 0 4 2 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007370211 -782.100456343909 -3.70815 2.30201 -1.40614 2.20669 -2.39224 -0.18556 2.62661 -1.78363 0.84298 1.64993 4.19379 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.4759,-.1284,-.2387;.3882,-1.4109,-.7805;-.4764,.693,-.9042;.193,-.1704,1.1257;1.804,.4664,-.4046;-2.091,.9141,-.5266;2.8994,-.251,.0176;3.3825,-3.7534,-.1534;-4.0317,3.5981,-1.2383;-1.8008,.1171,2.2658;3.7564,-.8346,.3012;3.7313,-.9551,1.2631;-3.002,1.032,-.1698;-3.2566,2.0339,-.2441;3.634,-1.7694,-.1317;-2.9499,.7507,.828;-3.6345,3.4589,-.3701;-4.3423,3.6457,.2581;3.3967,-3.0568,-.8207;2.4917,-3.0161,-1.1536;-2.7483,.3027,2.2202;-3.1709,-.5586,2.3228;1.9827,.7313,-1.3159; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 643.9448732891 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 1.999e-02 Time for diagonalization 0.015 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 sec Total time needed 0.031 sec 1 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" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.4759,-.1284,-.2387;.3882,-1.4109,-.7805;-.4764,.693,-.9042;.193,-.1704,1.1257;1.804,.4664,-.4046;-2.091,.9141,-.5266;2.8994,-.251,.0176;3.3825,-3.7534,-.1534;-4.0317,3.5981,-1.2383;-1.8008,.1171,2.2658;3.7564,-.8346,.3012;3.7313,-.9551,1.2631;-3.002,1.032,-.1698;-3.2566,2.0339,-.2441;3.634,-1.7694,-.1317;-2.9499,.7507,.828;-3.6345,3.4589,-.3701;-4.3423,3.6457,.2581;3.3967,-3.0568,-.8207;2.4917,-3.0161,-1.1536;-2.7483,.3027,2.2202;-3.1709,-.5586,2.3228;1.9827,.7313,-1.3159; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 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 1636 GEPOL Volume 1054.9344 GEPOL Surface-area 796.9281 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16316576 643.94487329 -1426.10803905 -2353.93235590 927.82431685 -0.14643554 -1559.40368213 777.24051637 2.00633350 46.000025774529 46.000025774529 92.000051549059 -49.262509441714 -4.186960719052 -53.449470160766 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -682.0464 -681.7207 -681.5887 -532.0743 -532.0276 -531.2005 -531.1978 -531.1876 -530.7131 -192.2333 -35.7820 -34.5792 -34.3399 -32.4742 -32.4597 -31.1671 -31.0909 -30.9727 -30.4350 -18.0391 -17.7067 -17.6292 -17.4858 -17.3241 -16.6926 -16.6903 -16.6801 -16.1518 -15.3529 -15.2522 -13.9023 -13.8010 -13.2143 -13.1316 -13.0192 -12.9363 -12.7950 -12.4168 -12.2445 -12.1453 -11.6551 -11.4716 -11.1933 -10.9782 -10.8930 -10.5363 3.0276 3.2747 3.8251 4.3406 4.6862 5.5014 5.8044 5.8495 5.9883 7.4583 7.8602 7.9408 8.3357 9.2039 9.6044 9.8799 10.2283 12.4959 12.8261 13.0407 14.7284 20.4678 21.0394 21.7470 22.3806 22.6862 23.3352 23.7404 24.2913 24.4598 24.8929 24.9928 25.8661 25.9174 26.0402 26.4070 26.7042 27.4307 27.8535 28.4306 28.6082 29.3376 29.6993 30.1972 30.9230 31.1218 31.3166 31.5530 32.0122 32.1024 32.1348 32.2906 32.5988 32.8455 33.5129 33.8317 34.6191 34.8906 35.2966 35.6980 36.1007 36.6219 37.0307 37.5179 38.1332 39.2562 39.8428 41.0503 42.6479 44.6683 45.6918 46.0497 46.3016 46.3761 46.4699 46.6532 47.1744 47.3554 47.4313 47.5562 47.6232 47.6981 47.9164 48.2492 48.5077 48.6900 48.9255 49.0949 49.3322 49.6566 49.9461 50.1326 50.9913 51.7308 51.9775 52.7580 53.4656 55.9918 61.9082 64.6411 64.7238 65.0060 65.4822 65.8565 67.8987 68.2299 70.2054 71.8740 71.9411 72.1172 72.4288 72.9453 76.1796 77.7703 78.3072 80.0657 82.6030 86.9810 88.7365 88.9492 270.3941 687.6110 688.0726 691.2126 693.7901 697.0224 697.4079 890.0400 890.4805 898.2149 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.715523 -0.397501 -0.418517 -0.398195 -0.771905 0.520964 0.544101 0.491383 0.491434 0.484578 -0.855466 0.517021 -0.882085 0.521316 0.519014 0.519055 -0.853497 0.491248 -0.854416 0.487580 -0.858380 0.490900 0.495845 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2845 9.3975 9.4185 9.3982 8.7719 0.4790 0.4559 0.5086 0.5086 0.5154 8.8555 0.4830 8.8821 0.4787 0.4810 0.4809 8.8535 0.5088 8.8544 0.5124 8.8584 0.5091 0.5042 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 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 8.0000 1.0000 1.0000 0.7155 -0.3975 -0.4185 -0.3982 -0.7719 0.5210 0.5441 0.4914 0.4914 0.4846 -0.8555 0.5170 -0.8821 0.5213 0.5190 0.5191 -0.8535 0.4912 -0.8544 0.4876 -0.8584 0.4909 0.4958 3.6346 1.0066 0.9898 1.0024 1.8754 0.7516 0.7172 0.7440 0.7437 0.7638 1.7543 0.7222 1.7194 0.7533 0.7528 0.7538 1.7344 0.7439 1.7321 0.7533 1.7290 0.7444 0.7360 3.6346 1.0066 0.9898 1.0024 1.8754 0.7516 0.7172 0.7440 0.7437 0.7638 1.7543 0.7222 1.7194 0.7533 0.7528 0.7538 1.7344 0.7439 1.7321 0.7533 1.7290 0.7444 0.7360 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.9611 0.8215 0.9333 0.8515 0.1278 0.2563 0.7263 0.6176 0.4561 0.7444 0.7440 0.7270 0.7200 0.5231 0.5219 0.5220 0.2307 0.2287 0.2330 0.7442 0.7386 0.7452 0 1 0 2 0 3 0 4 2 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007346454 -782.100512773674 -3.60600 2.24858 -1.35742 2.08212 -2.32997 -0.24785 2.71115 -1.83978 0.87137 1.63197 4.14813 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.473,-.1225,-.2416;.3709,-1.4034,-.7853;-.4734,.71,-.9019;.1935,-.1649,1.1238;1.8061,.4605,-.4098;-2.0884,.92,-.5246;2.9024,-.2562,.0145;3.3938,-3.7591,-.1487;-4.0333,3.5955,-1.2378;-1.8124,.1136,2.2746;3.7612,-.8367,.2974;3.7385,-.9551,1.2595;-2.9997,1.0352,-.1681;-3.2569,2.0369,-.2414;3.6418,-1.7729,-.1345;-2.951,.7506,.8291;-3.6368,3.4592,-.3688;-4.3464,3.6428,.258;3.4071,-3.0626,-.8165;2.5027,-3.0265,-1.1523;-2.7591,.3025,2.2212;-3.1856,-.5569,2.3239;1.9834,.7294,-1.3203; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 643.4857431803 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 1.999e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.018 sec 1 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" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.473,-.1225,-.2416;.3709,-1.4034,-.7853;-.4734,.71,-.9019;.1935,-.1649,1.1238;1.8061,.4605,-.4098;-2.0884,.92,-.5246;2.9024,-.2562,.0145;3.3938,-3.7591,-.1487;-4.0333,3.5955,-1.2378;-1.8124,.1136,2.2746;3.7612,-.8367,.2974;3.7385,-.9551,1.2595;-2.9997,1.0352,-.1681;-3.2569,2.0369,-.2414;3.6418,-1.7729,-.1345;-2.951,.7506,.8291;-3.6368,3.4592,-.3688;-4.3464,3.6428,.258;3.4071,-3.0626,-.8165;2.5027,-3.0265,-1.1523;-2.7591,.3025,2.2212;-3.1856,-.5569,2.3239;1.9834,.7294,-1.3203; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 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 1633 GEPOL Volume 1054.7050 GEPOL Surface-area 798.1275 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16299148 643.48574318 -1425.64873466 -2353.05224819 927.40351353 -0.14659761 -1559.39928848 777.23629700 2.00633873 46.000026712565 46.000026712565 92.000053425130 -49.262263735652 -4.186933586195 -53.449197321847 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -682.0467 -681.7016 -681.5755 -532.0719 -532.0212 -531.2047 -531.2000 -531.1921 -530.7050 -192.2281 -35.7739 -34.5718 -34.3277 -32.4684 -32.4564 -31.1706 -31.0894 -30.9735 -30.4267 -18.0359 -17.7059 -17.6321 -17.4881 -17.3176 -16.6932 -16.6867 -16.6823 -16.1461 -15.3459 -15.2417 -13.9045 -13.7985 -13.2089 -13.1272 -13.0185 -12.9301 -12.7849 -12.4101 -12.2395 -12.1348 -11.6461 -11.4667 -11.1965 -10.9786 -10.8943 -10.5292 3.0261 3.2714 3.8229 4.3382 4.6868 5.5052 5.7945 5.8397 5.9877 7.4553 7.8485 7.9454 8.3330 9.2028 9.6237 9.8951 10.2321 12.5038 12.8372 13.0296 14.7308 20.4739 21.0392 21.7490 22.3742 22.6867 23.3349 23.7312 24.2879 24.4641 24.8925 24.9921 25.8670 25.9121 26.0352 26.4024 26.6906 27.4263 27.8624 28.4207 28.5997 29.3413 29.6976 30.1861 30.9274 31.1392 31.2951 31.5508 32.0050 32.1105 32.1411 32.2992 32.6011 32.8476 33.5243 33.8250 34.6037 34.9013 35.2866 35.6971 36.1014 36.5518 37.0068 37.5073 38.0887 39.2487 39.7814 41.0676 42.6515 44.6766 45.7105 46.0484 46.3066 46.3811 46.4694 46.6621 47.1690 47.3520 47.4302 47.5607 47.6234 47.6927 47.9170 48.2231 48.5116 48.6940 48.9177 49.0908 49.3378 49.6655 49.9571 50.1628 51.0019 51.7053 51.9787 52.7555 53.4548 55.9940 61.9165 64.6341 64.7142 65.0032 65.4487 65.8612 67.8976 68.2231 70.2157 71.8778 71.9402 72.1048 72.4326 72.9583 76.2124 77.8148 78.3610 80.0909 82.5882 86.9771 88.7366 88.9448 270.3876 687.6066 688.0646 691.2201 693.7821 697.0380 697.4059 890.0375 890.4820 898.2167 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.715574 -0.397643 -0.418866 -0.398612 -0.772051 0.521126 0.544200 0.491521 0.491559 0.484687 -0.855597 0.516982 -0.882915 0.521331 0.519179 0.519199 -0.853376 0.491326 -0.854284 0.488006 -0.857997 0.490983 0.495668 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2844 9.3976 9.4189 9.3986 8.7721 0.4789 0.4558 0.5085 0.5084 0.5153 8.8556 0.4830 8.8829 0.4787 0.4808 0.4808 8.8534 0.5087 8.8543 0.5120 8.8580 0.5090 0.5043 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 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 8.0000 1.0000 1.0000 0.7156 -0.3976 -0.4189 -0.3986 -0.7721 0.5211 0.5442 0.4915 0.4916 0.4847 -0.8556 0.5170 -0.8829 0.5213 0.5192 0.5192 -0.8534 0.4913 -0.8543 0.4880 -0.8580 0.4910 0.4957 3.6347 1.0065 0.9895 1.0016 1.8750 0.7514 0.7172 0.7439 0.7436 0.7633 1.7541 0.7223 1.7181 0.7531 0.7526 0.7536 1.7347 0.7438 1.7324 0.7524 1.7294 0.7444 0.7362 3.6347 1.0065 0.9895 1.0016 1.8750 0.7514 0.7172 0.7439 0.7436 0.7633 1.7541 0.7223 1.7181 0.7531 0.7526 0.7536 1.7347 0.7438 1.7324 0.7524 1.7294 0.7444 0.7362 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.9620 0.8206 0.9336 0.8518 0.1282 0.2555 0.7264 0.6171 0.4568 0.7443 0.7439 0.7277 0.7200 0.5226 0.5213 0.5215 0.2311 0.2290 0.2331 0.7441 0.7388 0.7451 0 1 0 2 0 3 0 4 2 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007332877 -782.100526940800 -3.57268 2.22738 -1.34530 2.00414 -2.28142 -0.27727 2.73101 -1.85037 0.88065 1.63164 4.14730 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.473,-.1225,-.2416;.3709,-1.4034,-.7853;-.4734,.71,-.9019;.1935,-.1649,1.1238;1.8061,.4605,-.4098;-2.0884,.92,-.5246;2.9024,-.2562,.0145;3.3938,-3.7591,-.1487;-4.0333,3.5955,-1.2378;-1.8124,.1136,2.2746;3.7612,-.8367,.2974;3.7385,-.9551,1.2595;-2.9997,1.0352,-.1681;-3.2569,2.0369,-.2414;3.6418,-1.7729,-.1345;-2.951,.7506,.8291;-3.6368,3.4592,-.3688;-4.3464,3.6428,.258;3.4071,-3.0626,-.8165;2.5027,-3.0265,-1.1523;-2.7591,.3025,2.2212;-3.1856,-.5569,2.3239;1.9834,.7294,-1.3203; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 643.4857431803 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 1.999e-02 Time for diagonalization 0.018 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.016 sec Total time needed 0.035 sec 1 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" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.473,-.1225,-.2416;.3709,-1.4034,-.7853;-.4734,.71,-.9019;.1935,-.1649,1.1238;1.8061,.4605,-.4098;-2.0884,.92,-.5246;2.9024,-.2562,.0145;3.3938,-3.7591,-.1487;-4.0333,3.5955,-1.2378;-1.8124,.1136,2.2746;3.7612,-.8367,.2974;3.7385,-.9551,1.2595;-2.9997,1.0352,-.1681;-3.2569,2.0369,-.2414;3.6418,-1.7729,-.1345;-2.951,.7506,.8291;-3.6368,3.4592,-.3688;-4.3464,3.6428,.258;3.4071,-3.0626,-.8165;2.5027,-3.0265,-1.1523;-2.7591,.3025,2.2212;-3.1856,-.5569,2.3239;1.9834,.7294,-1.3203; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 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 1633 GEPOL Volume 1054.7050 GEPOL Surface-area 798.1275 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16301535 643.48574318 -1425.64875853 -2353.05370611 927.40494758 -0.14659798 -1559.40076957 777.23775422 2.00633688 46.000026711099 46.000026711099 92.000053422198 -49.262305043006 -4.186934767564 -53.449239810570 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -682.0458 -681.7070 -681.5790 -532.0738 -532.0203 -531.2059 -531.2017 -531.1903 -530.7063 -192.2280 -35.7743 -34.5722 -34.3288 -32.4681 -32.4569 -31.1709 -31.0905 -30.9737 -30.4269 -18.0358 -17.7054 -17.6328 -17.4886 -17.3179 -16.6935 -16.6876 -16.6826 -16.1464 -15.3464 -15.2422 -13.9044 -13.7986 -13.2091 -13.1278 -13.0186 -12.9308 -12.7857 -12.4096 -12.2402 -12.1359 -11.6469 -11.4671 -11.1966 -10.9796 -10.8944 -10.5298 3.0258 3.2712 3.8229 4.3380 4.6867 5.5054 5.7942 5.8395 5.9879 7.4551 7.8483 7.9454 8.3326 9.2024 9.6240 9.8957 10.2316 12.5040 12.8373 13.0291 14.7306 20.4741 21.0386 21.7485 22.3741 22.6872 23.3344 23.7312 24.2878 24.4640 24.8926 24.9919 25.8664 25.9119 26.0347 26.4021 26.6900 27.4260 27.8621 28.4203 28.5997 29.3411 29.6974 30.1856 30.9276 31.1390 31.2949 31.5508 32.0047 32.1101 32.1411 32.2991 32.6008 32.8474 33.5242 33.8247 34.6036 34.9010 35.2863 35.6972 36.1011 36.5516 37.0066 37.5072 38.0886 39.2483 39.7810 41.0672 42.6518 44.6761 45.7105 46.0485 46.3070 46.3812 46.4690 46.6620 47.1684 47.3520 47.4297 47.5602 47.6226 47.6931 47.9165 48.2225 48.5119 48.6934 48.9175 49.0901 49.3373 49.6656 49.9569 50.1629 51.0016 51.7047 51.9782 52.7556 53.4550 55.9937 61.9165 64.6339 64.7134 65.0029 65.4487 65.8610 67.8974 68.2227 70.2156 71.8777 71.9401 72.1041 72.4326 72.9584 76.2115 77.8156 78.3615 80.0899 82.5880 86.9770 88.7361 88.9448 270.3877 687.6068 688.0633 691.2200 693.7809 697.0381 697.4050 890.0367 890.4788 898.2141 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.715631 -0.397675 -0.418859 -0.398670 -0.772069 0.521123 0.544201 0.491539 0.491553 0.484678 -0.855615 0.517003 -0.882941 0.521337 0.519199 0.519207 -0.853348 0.491320 -0.854297 0.488022 -0.858015 0.491012 0.495665 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2844 9.3977 9.4189 9.3987 8.7721 0.4789 0.4558 0.5085 0.5084 0.5153 8.8556 0.4830 8.8829 0.4787 0.4808 0.4808 8.8533 0.5087 8.8543 0.5120 8.8580 0.5090 0.5043 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 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 8.0000 1.0000 1.0000 0.7156 -0.3977 -0.4189 -0.3987 -0.7721 0.5211 0.5442 0.4915 0.4916 0.4847 -0.8556 0.5170 -0.8829 0.5213 0.5192 0.5192 -0.8533 0.4913 -0.8543 0.4880 -0.8580 0.4910 0.4957 3.6346 1.0064 0.9895 1.0015 1.8750 0.7515 0.7172 0.7439 0.7436 0.7633 1.7541 0.7223 1.7180 0.7531 0.7526 0.7536 1.7347 0.7438 1.7324 0.7524 1.7294 0.7443 0.7362 3.6346 1.0064 0.9895 1.0015 1.8750 0.7515 0.7172 0.7439 0.7436 0.7633 1.7541 0.7223 1.7180 0.7531 0.7526 0.7536 1.7347 0.7438 1.7324 0.7524 1.7294 0.7443 0.7362 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9620 0.8206 0.9336 0.8518 0.1283 0.2555 0.7264 0.6171 0.4568 0.7443 0.7439 0.7277 0.7200 0.5226 0.5213 0.5215 0.2311 0.2290 0.2331 0.7441 0.7388 0.7450 0 1 0 2 0 3 0 4 2 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007332877 -782.100550816888 -3.57268 2.22742 -1.34526 2.00414 -2.28137 -0.27722 2.73101 -1.85035 0.88066 1.63161 4.14722