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:.1305,-.236,-.8397;-.0599,-1.0339,.3066;-1.0585,-.1184,-1.5449;.56,1.0403,-.418;1.1565,-.8883,-1.6606;-3.5277,1.1498,-.4817;2.4128,-.8779,-1.1751;2.1095,-1.6259,1.7752;-.6707,2.4781,.0162;-3.08,-1.2642,1.5745;3.4094,-.9077,-.7396;3.7393,.0028,-.6907;-3.3342,1.445,.4243;-2.5397,2.1323,.3671;3.2998,-1.2499,.23;-2.9961,.6048,.9617;-1.4171,3.0293,.3003;-1.1985,3.2958,1.2021;3.0503,-1.763,1.6068;3.1528,-2.7225,1.581;-2.5021,-.5059,1.727;-1.6522,-.7534,1.3288;1.1768,-.5541,-2.5669; 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 673.3975487248 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 1.953e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.016 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:.1305,-.236,-.8397;-.0599,-1.0339,.3066;-1.0585,-.1184,-1.5449;.56,1.0403,-.418;1.1565,-.8883,-1.6606;-3.5277,1.1498,-.4817;2.4128,-.8779,-1.1751;2.1095,-1.6259,1.7752;-.6707,2.4781,.0162;-3.08,-1.2642,1.5745;3.4094,-.9077,-.7396;3.7393,.0028,-.6907;-3.3342,1.445,.4243;-2.5397,2.1323,.3671;3.2998,-1.2499,.23;-2.9961,.6048,.9617;-1.4171,3.0293,.3003;-1.1985,3.2958,1.2021;3.0503,-1.763,1.6068;3.1528,-2.7225,1.581;-2.5021,-.5059,1.727;-1.6522,-.7534,1.3288;1.1768,-.5541,-2.5669; 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 1624 GEPOL Volume 1057.1312 GEPOL Surface-area 792.0365 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16588035 673.39754872 -1455.56342907 -2411.45702934 955.89360026 -0.14623660 -1559.38187381 777.21599346 2.00636874 46.000005930895 46.000005930895 92.000011861790 -49.258356967649 -4.187676048000 -53.446033015649 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 -681.9156 -681.8116 -681.6426 -532.1670 -532.0052 -531.1971 -531.1850 -531.1811 -530.7731 -192.2354 -35.7681 -34.5010 -34.4175 -32.5498 -32.3922 -31.1700 -31.0654 -30.9617 -30.4907 -17.7554 -17.6459 -17.6228 -17.6112 -17.4549 -16.7750 -16.7021 -16.6594 -16.0933 -15.3872 -15.2537 -13.8628 -13.7227 -13.3925 -13.2219 -12.9891 -12.8222 -12.7548 -12.6132 -12.2511 -12.1623 -11.6741 -11.4252 -11.0748 -10.9977 -10.9641 -10.5698 2.8538 3.2438 4.0969 4.2905 4.6678 4.8397 5.6708 6.1645 6.6117 7.4589 8.0484 8.2938 8.5041 9.3104 9.8132 9.8693 10.2632 12.5288 12.6251 13.4499 14.9148 20.9569 21.4914 21.5083 21.7006 23.0481 23.0820 23.8045 23.9481 24.4589 24.7959 25.5573 25.7050 25.9049 26.1284 26.5878 26.9704 27.5700 27.6173 28.0616 28.7647 29.6295 30.0307 30.6306 30.9853 31.3068 31.5152 31.5926 32.0004 32.0886 32.1883 32.3776 32.4304 33.1775 33.4243 33.7846 34.3262 34.6781 35.1349 35.3523 36.1946 36.6935 36.9041 37.4766 38.0289 39.0683 40.3096 40.9492 42.9783 44.9600 45.9529 46.0386 46.1365 46.2227 46.5153 46.6757 47.1676 47.2987 47.3904 47.5011 47.6959 47.7226 48.2430 48.6362 48.8241 48.9663 49.1014 49.2427 49.2910 49.3800 50.0223 50.6040 51.2597 51.6374 52.0450 52.9640 54.3553 56.3488 62.0140 64.6212 65.5542 65.8759 67.0092 67.1116 67.7628 67.8022 68.1701 70.4162 72.1511 72.3823 73.0371 73.3860 76.0020 76.0658 79.1101 80.2291 82.9586 87.6548 88.7487 89.1028 270.4263 687.9389 688.3874 692.7889 694.0187 697.2259 697.4673 889.8067 890.7966 898.8846 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 0.714224 -0.409438 -0.395865 -0.408876 -0.771628 0.518123 0.543561 0.487380 0.489911 0.490780 -0.858178 0.515009 -0.849277 0.523512 0.518015 0.523386 -0.873069 0.490939 -0.855249 0.490526 -0.876698 0.494248 0.498665 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 4.2858 9.4094 9.3959 9.4089 8.7716 0.4819 0.4564 0.5126 0.5101 0.5092 8.8582 0.4850 8.8493 0.4765 0.4820 0.4766 8.8731 0.5091 8.8552 0.5095 8.8767 0.5058 0.5013 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 0.7142 -0.4094 -0.3959 -0.4089 -0.7716 0.5181 0.5436 0.4874 0.4899 0.4908 -0.8582 0.5150 -0.8493 0.5235 0.5180 0.5234 -0.8731 0.4909 -0.8552 0.4905 -0.8767 0.4942 0.4987 3.6408 0.9971 1.0051 1.0029 1.8781 0.7229 0.7160 0.7530 0.7723 0.7454 1.7500 0.7243 1.7610 0.7462 0.7537 0.7464 1.7145 0.7448 1.7303 0.7445 1.7099 0.7688 0.7335 3.6408 0.9971 1.0051 1.0029 1.8781 0.7229 0.7160 0.7530 0.7723 0.7454 1.7500 0.7243 1.7610 0.7462 0.7537 0.7464 1.7145 0.7448 1.7303 0.7445 1.7099 0.7688 0.7335 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8605 0.9644 0.8842 0.8479 0.2663 0.7237 0.7169 0.4432 0.7390 0.6870 0.7458 0.7215 0.5292 0.4993 0.4979 0.2480 0.2248 0.2476 0.7455 0.7453 0.6787 0 1 0 2 0 3 0 4 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 -0.007961172 -782.101952909856 0.79245 -0.39970 0.39276 0.74280 -1.06943 -0.32663 6.54897 -5.59144 0.95753 1.08527 2.75853 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:.1319,-.2362,-.8396;-.0586,-1.0336,.3069;-1.0569,-.1199,-1.5458;.5604,1.0406,-.4184;1.1587,-.8876,-1.6606;-3.5291,1.15,-.4765;2.4158,-.8806,-1.1771;2.1115,-1.6235,1.776;-.6708,2.4789,.0179;-3.0817,-1.2657,1.5666;3.4115,-.9103,-.7408;3.7422,-.0004,-.6928;-3.3355,1.4461,.4269;-2.5395,2.1319,.3694;3.301,-1.2513,.2292;-3.0029,.6066,.9686;-1.4188,3.029,.2996;-1.2008,3.3009,1.1998;3.0514,-1.7624,1.6057;3.1534,-2.7219,1.5837;-2.5059,-.5074,1.7243;-1.654,-.7514,1.3285;1.1781,-.5547,-2.5671; 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 673.2766086014 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 1.956e-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:.1319,-.2362,-.8396;-.0586,-1.0336,.3069;-1.0569,-.1199,-1.5458;.5604,1.0406,-.4184;1.1587,-.8876,-1.6606;-3.5291,1.15,-.4765;2.4158,-.8806,-1.1771;2.1115,-1.6235,1.776;-.6708,2.4789,.0179;-3.0817,-1.2657,1.5666;3.4115,-.9103,-.7408;3.7422,-.0004,-.6928;-3.3355,1.4461,.4269;-2.5395,2.1319,.3694;3.301,-1.2513,.2292;-3.0029,.6066,.9686;-1.4188,3.029,.2996;-1.2008,3.3009,1.1998;3.0514,-1.7624,1.6057;3.1534,-2.7219,1.5837;-2.5059,-.5074,1.7243;-1.654,-.7514,1.3285;1.1781,-.5547,-2.5671; 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 1626 GEPOL Volume 1056.9415 GEPOL Surface-area 791.8831 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16579649 673.27660860 -1455.44240509 -2411.22394805 955.78154296 -0.14613194 -1559.39040968 777.22461319 2.00635747 46.000006865271 46.000006865271 92.000013730543 -49.259642560329 -4.187769514136 -53.447412074465 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 -681.9133 -681.8089 -681.6393 -532.1475 -531.9983 -531.2008 -531.1945 -531.1801 -530.7735 -192.2348 -35.7656 -34.4989 -34.4149 -32.5548 -32.3935 -31.1761 -31.0687 -30.9670 -30.4903 -17.7578 -17.6560 -17.6293 -17.6178 -17.4558 -16.7794 -16.7078 -16.6658 -16.0922 -15.3855 -15.2524 -13.8655 -13.7266 -13.3896 -13.2209 -12.9874 -12.8184 -12.7536 -12.6125 -12.2497 -12.1610 -11.6722 -11.4230 -11.0751 -10.9989 -10.9669 -10.5673 2.8574 3.2480 4.0975 4.2914 4.6833 4.8454 5.6723 6.1630 6.6092 7.4584 8.0539 8.3045 8.5037 9.3141 9.8090 9.8914 10.2606 12.5291 12.6242 13.4484 14.9127 20.9411 21.4854 21.5087 21.6947 23.0530 23.0821 23.8029 23.9511 24.4638 24.8028 25.5612 25.7055 25.9047 26.1290 26.5858 26.9695 27.5813 27.6176 28.0649 28.7596 29.6297 30.0392 30.6313 30.9829 31.3079 31.5247 31.5945 31.9999 32.0905 32.1905 32.3742 32.4363 33.1758 33.4246 33.7865 34.3243 34.6749 35.1313 35.3376 36.1940 36.6828 36.9010 37.4694 38.0203 39.0606 40.3233 40.9598 42.9881 44.9625 45.9530 46.0416 46.1364 46.2171 46.5150 46.6780 47.1648 47.2961 47.3876 47.4959 47.6899 47.7194 48.2416 48.6317 48.8217 48.9721 49.1005 49.2375 49.2995 49.3801 50.0255 50.6095 51.2659 51.6355 52.0480 52.9707 54.3411 56.3486 62.0049 64.6347 65.5529 65.8788 67.0039 67.0959 67.7640 67.8542 68.1791 70.4074 72.1619 72.3854 73.0283 73.3803 76.0315 76.1454 79.1682 80.2603 82.9577 87.6537 88.7430 89.1035 270.4237 687.9423 688.3914 692.7843 694.0234 697.2081 697.4599 889.8093 890.7897 898.8818 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 0.714420 -0.409425 -0.396045 -0.408886 -0.771905 0.517759 0.543482 0.487444 0.489966 0.490885 -0.858123 0.514938 -0.849449 0.523709 0.518147 0.523526 -0.873035 0.491033 -0.855289 0.490589 -0.876710 0.494359 0.498610 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 4.2856 9.4094 9.3960 9.4089 8.7719 0.4822 0.4565 0.5126 0.5100 0.5091 8.8581 0.4851 8.8494 0.4763 0.4819 0.4765 8.8730 0.5090 8.8553 0.5094 8.8767 0.5056 0.5014 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 0.7144 -0.4094 -0.3960 -0.4089 -0.7719 0.5178 0.5435 0.4874 0.4900 0.4909 -0.8581 0.5149 -0.8494 0.5237 0.5181 0.5235 -0.8730 0.4910 -0.8553 0.4906 -0.8767 0.4944 0.4986 3.6406 0.9971 1.0048 1.0029 1.8777 0.7232 0.7162 0.7529 0.7722 0.7453 1.7501 0.7244 1.7606 0.7459 0.7535 0.7463 1.7145 0.7448 1.7302 0.7444 1.7099 0.7687 0.7335 3.6406 0.9971 1.0048 1.0029 1.8777 0.7232 0.7162 0.7529 0.7722 0.7453 1.7501 0.7244 1.7606 0.7459 0.7535 0.7463 1.7145 0.7448 1.7302 0.7444 1.7099 0.7687 0.7335 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.8607 0.9642 0.8843 0.8476 0.2661 0.7237 0.7172 0.4435 0.7390 0.6871 0.7457 0.7216 0.5290 0.4988 0.4978 0.2482 0.2249 0.2476 0.7454 0.7452 0.6788 0 1 0 2 0 3 0 4 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 -0.007956622 -782.101938360795 0.78352 -0.39021 0.39331 0.74916 -1.06981 -0.32065 6.55677 -5.58607 0.97070 1.09534 2.78413 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:.1344,-.2371,-.8396;-.0561,-1.0334,.3074;-1.054,-.1237,-1.5475;.5604,1.0408,-.419;1.1633,-.8867,-1.66;-3.5434,1.1593,-.4628;2.421,-.882,-1.1773;2.1167,-1.6171,1.7767;-.6744,2.4825,.0186;-3.0912,-1.2682,1.552;3.4168,-.9177,-.744;3.7533,-.0104,-.6979;-3.3371,1.4484,.4372;-2.5414,2.1348,.3736;3.3059,-1.257,.227;-2.9995,.6052,.9693;-1.4242,3.031,.2983;-1.2055,3.3109,1.1959;3.0552,-1.7598,1.6038;3.1564,-2.7193,1.5899;-2.5156,-.5124,1.7203;-1.6608,-.7544,1.3298;1.181,-.5565,-2.5671; 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 672.8757420191 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 1.951e-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 0.012 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:.1344,-.2371,-.8396;-.0561,-1.0334,.3074;-1.054,-.1237,-1.5475;.5604,1.0408,-.419;1.1633,-.8867,-1.66;-3.5434,1.1593,-.4628;2.421,-.882,-1.1773;2.1167,-1.6171,1.7767;-.6744,2.4825,.0186;-3.0912,-1.2682,1.552;3.4168,-.9177,-.744;3.7533,-.0104,-.6979;-3.3371,1.4484,.4372;-2.5414,2.1348,.3736;3.3059,-1.257,.227;-2.9995,.6052,.9693;-1.4242,3.031,.2983;-1.2055,3.3109,1.1959;3.0552,-1.7598,1.6038;3.1564,-2.7193,1.5899;-2.5156,-.5124,1.7203;-1.6608,-.7544,1.3298;1.181,-.5565,-2.5671; 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 1623 GEPOL Volume 1056.9391 GEPOL Surface-area 792.0658 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16563149 672.87574202 -1455.04137351 -2410.44618339 955.40480988 -0.14614983 -1559.40185661 777.23622512 2.00634222 46.000011737870 46.000011737870 92.000023475740 -49.261280811777 -4.187895448924 -53.449176260701 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 -681.9077 -681.8016 -681.6333 -532.1268 -531.9937 -531.2075 -531.2020 -531.1822 -530.7648 -192.2307 -35.7587 -34.4923 -34.4080 -32.5624 -32.3967 -31.1881 -31.0744 -30.9753 -30.4845 -17.7563 -17.6707 -17.6362 -17.6258 -17.4567 -16.7859 -16.7170 -16.6775 -16.0874 -15.3804 -15.2475 -13.8666 -13.7274 -13.3810 -13.2201 -12.9830 -12.8135 -12.7490 -12.6138 -12.2453 -12.1574 -11.6665 -11.4162 -11.0831 -11.0018 -10.9716 -10.5621 2.8626 3.2524 4.0957 4.2915 4.7006 4.8546 5.6729 6.1536 6.5955 7.4576 8.0592 8.3358 8.5002 9.3240 9.8178 9.9094 10.2756 12.5329 12.6208 13.4522 14.9120 20.9337 21.4815 21.5115 21.6968 23.0477 23.0718 23.8019 23.9565 24.4781 24.8259 25.5721 25.7087 25.8999 26.1239 26.5784 26.9631 27.6029 27.6110 28.0760 28.7337 29.6320 30.0435 30.6470 30.9796 31.3037 31.5266 31.6038 32.0014 32.0873 32.1855 32.3667 32.4248 33.1625 33.4181 33.7832 34.3252 34.6597 35.0864 35.3253 36.1931 36.6748 36.8942 37.4562 38.0118 39.0524 40.3355 40.9753 42.9885 44.9654 45.9504 46.0414 46.1344 46.2228 46.5163 46.6790 47.1719 47.2909 47.3828 47.4952 47.6869 47.7134 48.2379 48.6346 48.8228 48.9876 49.0956 49.2420 49.3283 49.3926 50.0319 50.6133 51.2820 51.6523 52.0526 52.9714 54.3069 56.3522 61.9942 64.6519 65.5492 65.8651 66.9870 67.0627 67.7633 67.9476 68.2054 70.4054 72.1748 72.3860 72.9903 73.3665 76.0787 76.2575 79.2675 80.3074 82.9504 87.6443 88.7374 89.1040 270.4212 687.9511 688.3773 692.7974 694.0256 697.2676 697.4761 889.8151 890.7822 898.8792 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 0.714484 -0.409301 -0.396499 -0.409022 -0.772350 0.517184 0.543491 0.487610 0.490028 0.491136 -0.858209 0.514820 -0.849997 0.523898 0.518309 0.523725 -0.872729 0.491274 -0.855322 0.490758 -0.876089 0.494356 0.498448 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 4.2855 9.4093 9.3965 9.4090 8.7723 0.4828 0.4565 0.5124 0.5100 0.5089 8.8582 0.4852 8.8500 0.4761 0.4817 0.4763 8.8727 0.5087 8.8553 0.5092 8.8761 0.5056 0.5016 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 0.7145 -0.4093 -0.3965 -0.4090 -0.7723 0.5172 0.5435 0.4876 0.4900 0.4911 -0.8582 0.5148 -0.8500 0.5239 0.5183 0.5237 -0.8727 0.4913 -0.8553 0.4908 -0.8761 0.4944 0.4984 3.6406 0.9971 1.0042 1.0026 1.8769 0.7235 0.7162 0.7528 0.7720 0.7450 1.7498 0.7245 1.7593 0.7456 0.7532 0.7459 1.7149 0.7445 1.7302 0.7443 1.7107 0.7685 0.7337 3.6406 0.9971 1.0042 1.0026 1.8769 0.7235 0.7162 0.7528 0.7720 0.7450 1.7498 0.7245 1.7593 0.7456 0.7532 0.7459 1.7149 0.7445 1.7302 0.7443 1.7107 0.7685 0.7337 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.8618 0.9639 0.8846 0.8472 0.2656 0.7239 0.7180 0.4440 0.7388 0.6874 0.7454 0.7217 0.5284 0.4979 0.4968 0.2487 0.2251 0.2482 0.7452 0.7450 0.6796 0 1 0 2 0 3 0 4 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 -0.007943689 -782.101951849448 0.76796 -0.37279 0.39517 0.76783 -1.07237 -0.30454 6.56075 -5.57756 0.98318 1.10252 2.80238 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:.1356,-.2376,-.8394;-.0545,-1.0341,.3073;-1.0531,-.1245,-1.547;.5611,1.0404,-.4185;1.1648,-.8869,-1.6599;-3.546,1.1617,-.461;2.4234,-.8842,-1.1779;2.1188,-1.6155,1.7767;-.6763,2.4834,.0178;-3.0942,-1.2694,1.5495;3.4191,-.9206,-.7446;3.7572,-.0135,-.7005;-3.3392,1.4507,.4398;-2.5424,2.1365,.3771;3.3077,-1.2575,.2275;-3.0045,.6064,.973;-1.4259,3.0321,.2979;-1.2061,3.3134,1.1948;3.0574,-1.7587,1.6041;3.1583,-2.7182,1.5905;-2.5179,-.514,1.7181;-1.6638,-.7559,1.3263;1.1819,-.5569,-2.5672; 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 672.6735279582 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 1.955e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.015 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:.1356,-.2376,-.8394;-.0545,-1.0341,.3073;-1.0531,-.1245,-1.547;.5611,1.0404,-.4185;1.1648,-.8869,-1.6599;-3.546,1.1617,-.461;2.4234,-.8842,-1.1779;2.1188,-1.6155,1.7767;-.6763,2.4834,.0178;-3.0942,-1.2694,1.5495;3.4191,-.9206,-.7446;3.7572,-.0135,-.7005;-3.3392,1.4507,.4398;-2.5424,2.1365,.3771;3.3077,-1.2575,.2275;-3.0045,.6064,.973;-1.4259,3.0321,.2979;-1.2061,3.3134,1.1948;3.0574,-1.7587,1.6041;3.1583,-2.7182,1.5905;-2.5179,-.514,1.7181;-1.6638,-.7559,1.3263;1.1819,-.5569,-2.5672; 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 1057.0928 GEPOL Surface-area 792.2147 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -782.16559600 672.67352796 -1454.83912395 -2410.05651487 955.21739092 -0.14616045 -1559.39526147 777.22966547 2.00635067 46.000011172093 46.000011172093 92.000022344185 -49.260609674719 -4.187829674579 -53.448439349299 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 -681.9054 -681.7993 -681.6321 -532.1186 -531.9928 -531.2093 -531.2020 -531.1823 -530.7621 -192.2283 -35.7568 -34.4900 -34.4056 -32.5470 -32.3934 -31.1894 -31.0739 -30.9739 -30.4800 -17.7521 -17.6597 -17.6299 -17.6218 -17.4534 -16.7866 -16.7179 -16.6782 -16.0851 -15.3787 -15.2452 -13.8659 -13.7268 -13.3786 -13.2166 -12.9801 -12.8093 -12.7485 -12.6124 -12.2433 -12.1554 -11.6643 -11.4143 -11.0811 -11.0019 -10.9712 -10.5587 2.8612 3.2506 4.0937 4.2899 4.6974 4.8540 5.6719 6.1497 6.5904 7.4569 8.0597 8.3317 8.4983 9.3229 9.8176 9.9158 10.2708 12.5363 12.6229 13.4549 14.9163 20.9320 21.4813 21.5201 21.6999 23.0477 23.0712 23.7983 23.9555 24.4836 24.8206 25.5720 25.7091 25.9011 26.1203 26.5753 26.9597 27.6033 27.6083 28.0772 28.7257 29.6312 30.0451 30.6458 30.9772 31.3036 31.5283 31.6015 32.0008 32.0851 32.1877 32.3590 32.4245 33.1599 33.4140 33.7857 34.3279 34.6573 35.0767 35.3121 36.1933 36.6674 36.8931 37.4549 38.0080 39.0522 40.3422 40.9769 42.9991 44.9662 45.9554 46.0483 46.1459 46.2300 46.5165 46.6816 47.1695 47.2907 47.3827 47.4943 47.6820 47.7122 48.2372 48.6324 48.8266 48.9896 49.0949 49.2454 49.3282 49.3958 50.0324 50.6141 51.2808 51.6472 52.0495 52.9722 54.3019 56.3537 61.9949 64.6476 65.5478 65.8572 66.9738 67.0547 67.7652 67.9143 68.2035 70.4054 72.1708 72.3787 72.9755 73.3514 76.0832 76.2688 79.2662 80.3001 82.9498 87.6469 88.7385 89.1089 270.4215 687.9512 688.3749 692.7914 694.0308 697.2526 697.4697 889.8173 890.7818 898.8808 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 0.714417 -0.409299 -0.396663 -0.409041 -0.772408 0.517256 0.543406 0.487688 0.490010 0.491207 -0.858224 0.514835 -0.850251 0.523866 0.518315 0.523759 -0.872557 0.491390 -0.855244 0.490808 -0.875996 0.494354 0.498372 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 4.2856 9.4093 9.3967 9.4090 8.7724 0.4827 0.4566 0.5123 0.5100 0.5088 8.8582 0.4852 8.8503 0.4761 0.4817 0.4762 8.8726 0.5086 8.8552 0.5092 8.8760 0.5056 0.5016 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 0.7144 -0.4093 -0.3967 -0.4090 -0.7724 0.5173 0.5434 0.4877 0.4900 0.4912 -0.8582 0.5148 -0.8503 0.5239 0.5183 0.5238 -0.8726 0.4914 -0.8552 0.4908 -0.8760 0.4944 0.4984 3.6408 0.9970 1.0039 1.0025 1.8768 0.7235 0.7163 0.7527 0.7720 0.7450 1.7498 0.7245 1.7590 0.7455 0.7531 0.7458 1.7151 0.7444 1.7304 0.7442 1.7108 0.7685 0.7337 3.6408 0.9970 1.0039 1.0025 1.8768 0.7235 0.7163 0.7527 0.7720 0.7450 1.7498 0.7245 1.7590 0.7455 0.7531 0.7458 1.7151 0.7444 1.7304 0.7442 1.7108 0.7685 0.7337 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.8620 0.9637 0.8849 0.8473 0.2654 0.7240 0.7179 0.4444 0.7387 0.6877 0.7454 0.7217 0.5281 0.4977 0.4967 0.2488 0.2254 0.2481 0.7451 0.7450 0.6797 0 1 0 2 0 3 0 4 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 -0.007938132 -782.101962186756 0.75662 -0.36540 0.39122 0.77458 -1.07529 -0.30071 6.55805 -5.57365 0.98441 1.10115 2.79890 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:.1356,-.2376,-.8394;-.0545,-1.0341,.3073;-1.0531,-.1245,-1.547;.5611,1.0404,-.4185;1.1648,-.8869,-1.6599;-3.546,1.1617,-.461;2.4234,-.8842,-1.1779;2.1188,-1.6155,1.7767;-.6763,2.4834,.0178;-3.0942,-1.2694,1.5495;3.4191,-.9206,-.7446;3.7572,-.0135,-.7005;-3.3392,1.4507,.4398;-2.5424,2.1365,.3771;3.3077,-1.2575,.2275;-3.0045,.6064,.973;-1.4259,3.0321,.2979;-1.2061,3.3134,1.1948;3.0574,-1.7587,1.6041;3.1583,-2.7182,1.5905;-2.5179,-.514,1.7181;-1.6638,-.7559,1.3263;1.1819,-.5569,-2.5672; 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 672.6735279582 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 1.955e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 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:.1356,-.2376,-.8394;-.0545,-1.0341,.3073;-1.0531,-.1245,-1.547;.5611,1.0404,-.4185;1.1648,-.8869,-1.6599;-3.546,1.1617,-.461;2.4234,-.8842,-1.1779;2.1188,-1.6155,1.7767;-.6763,2.4834,.0178;-3.0942,-1.2694,1.5495;3.4191,-.9206,-.7446;3.7572,-.0135,-.7005;-3.3392,1.4507,.4398;-2.5424,2.1365,.3771;3.3077,-1.2575,.2275;-3.0045,.6064,.973;-1.4259,3.0321,.2979;-1.2061,3.3134,1.1948;3.0574,-1.7587,1.6041;3.1583,-2.7182,1.5905;-2.5179,-.514,1.7181;-1.6638,-.7559,1.3263;1.1819,-.5569,-2.5672; 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 1057.0928 GEPOL Surface-area 792.2147 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16561316 672.67352796 -1454.83914112 -2410.05751110 955.21836998 -0.14616084 -1559.39636705 777.23075389 2.00634928 46.000011170925 46.000011170925 92.000022341851 -49.260640973552 -4.187830831465 -53.448471805017 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 -681.9051 -681.7994 -681.6320 -532.1251 -531.9946 -531.2099 -531.2026 -531.1837 -530.7628 -192.2280 -35.7565 -34.4898 -34.4054 -32.5494 -32.3942 -31.1898 -31.0745 -30.9746 -30.4802 -17.7524 -17.6612 -17.6311 -17.6229 -17.4538 -16.7869 -16.7182 -16.6788 -16.0851 -15.3787 -15.2450 -13.8663 -13.7276 -13.3787 -13.2169 -12.9800 -12.8104 -12.7490 -12.6127 -12.2432 -12.1553 -11.6641 -11.4144 -11.0820 -11.0024 -10.9719 -10.5590 2.8608 3.2502 4.0936 4.2898 4.6965 4.8538 5.6718 6.1496 6.5903 7.4569 8.0595 8.3311 8.4982 9.3225 9.8175 9.9149 10.2705 12.5364 12.6231 13.4550 14.9164 20.9312 21.4810 21.5195 21.6997 23.0466 23.0708 23.7980 23.9552 24.4835 24.8199 25.5716 25.7086 25.9009 26.1198 26.5748 26.9593 27.6030 27.6078 28.0769 28.7252 29.6310 30.0449 30.6450 30.9770 31.3032 31.5278 31.6011 32.0005 32.0848 32.1873 32.3585 32.4242 33.1598 33.4139 33.7858 34.3279 34.6574 35.0762 35.3115 36.1933 36.6672 36.8931 37.4550 38.0080 39.0521 40.3421 40.9767 42.9989 44.9662 45.9554 46.0480 46.1444 46.2285 46.5161 46.6812 47.1691 47.2903 47.3824 47.4939 47.6816 47.7117 48.2367 48.6323 48.8267 48.9890 49.0946 49.2450 49.3275 49.3953 50.0320 50.6135 51.2807 51.6469 52.0491 52.9716 54.3020 56.3537 61.9950 64.6471 65.5479 65.8570 66.9734 67.0546 67.7653 67.9129 68.2031 70.4055 72.1703 72.3785 72.9752 73.3514 76.0828 76.2676 79.2648 80.2996 82.9498 87.6471 88.7388 89.1091 270.4218 687.9500 688.3726 692.7909 694.0299 697.2488 697.4684 889.8175 890.7820 898.8810 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 0.714418 -0.409297 -0.396665 -0.409041 -0.772416 0.517285 0.543402 0.487702 0.490011 0.491209 -0.858245 0.514847 -0.850343 0.523885 0.518320 0.523785 -0.872553 0.491404 -0.855260 0.490820 -0.875993 0.494355 0.498369 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 4.2856 9.4093 9.3967 9.4090 8.7724 0.4827 0.4566 0.5123 0.5100 0.5088 8.8582 0.4852 8.8503 0.4761 0.4817 0.4762 8.8726 0.5086 8.8553 0.5092 8.8760 0.5056 0.5016 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 0.7144 -0.4093 -0.3967 -0.4090 -0.7724 0.5173 0.5434 0.4877 0.4900 0.4912 -0.8582 0.5148 -0.8503 0.5239 0.5183 0.5238 -0.8726 0.4914 -0.8553 0.4908 -0.8760 0.4944 0.4984 3.6408 0.9970 1.0039 1.0025 1.8768 0.7235 0.7163 0.7527 0.7720 0.7450 1.7498 0.7245 1.7589 0.7455 0.7531 0.7458 1.7151 0.7444 1.7304 0.7442 1.7108 0.7685 0.7337 3.6408 0.9970 1.0039 1.0025 1.8768 0.7235 0.7163 0.7527 0.7720 0.7450 1.7498 0.7245 1.7589 0.7455 0.7531 0.7458 1.7151 0.7444 1.7304 0.7442 1.7108 0.7685 0.7337 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8620 0.9637 0.8849 0.8473 0.2654 0.7240 0.7179 0.4444 0.7387 0.6877 0.7454 0.7217 0.5281 0.4976 0.4967 0.2488 0.2254 0.2481 0.7451 0.7449 0.6797 0 1 0 2 0 3 0 4 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 -0.007938132 -782.101979347563 0.75662 -0.36534 0.39128 0.77458 -1.07531 -0.30073 6.55805 -5.57349 0.98456 1.10132 2.79934