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;11,19,15;13;17;21/E:(2,3,4);(1,2);;;/CRV:1.4;1.3,2.3,3.2;1.3;;/rA:23nB4FFFOHHHHHO3HO3HH2HOHO3HOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8s15;s19;s10;s21;s5;/rC:.2782,-.6658,-1.0671;-.071,-1.2964,.1283;1.0416,.5095,-.7324;1.0925,-1.4892,-1.8362;-.9414,-.3026,-1.7601;-1.9775,.4853,-1.0516;3.8917,.1018,.2453;1.6673,-2.1789,1.5336;-2.1264,3.7999,.4273;-1.8027,-.538,1.796;3.0955,.1526,.7963;2.3343,.3601,.1884;-2.7016,1.0003,-.5239;-2.4367,1.9849,-.4844;2.8954,-.8559,1.2392;-2.7055,.6129,.4216;-2.0452,3.4708,-.4753;-2.7128,3.9578,-.9725;2.5915,-2.001,1.7664;3.1035,-2.7011,1.3367;-2.64,-.0577,1.7999;-3.3118,-.7497,1.8174;-.7862,.075,-2.6345; 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 664.9724702036 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 0.011 sec Total time needed 0.017 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;11,19,15;13;17;21/E:(2,3,4);(1,2);;;/CRV:1.4;1.3,2.3,3.2;1.3;;/rA:23nB4FFFOHHHHHO3HO3HH2HOHO3HOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8s15;s19;s10;s21;s5;/rC:.2782,-.6658,-1.0671;-.071,-1.2964,.1283;1.0416,.5095,-.7324;1.0925,-1.4892,-1.8362;-.9414,-.3026,-1.7601;-1.9775,.4853,-1.0516;3.8917,.1018,.2453;1.6673,-2.1789,1.5336;-2.1264,3.7999,.4273;-1.8027,-.538,1.796;3.0955,.1526,.7963;2.3343,.3601,.1884;-2.7016,1.0003,-.5239;-2.4367,1.9849,-.4844;2.8954,-.8559,1.2392;-2.7055,.6129,.4216;-2.0452,3.4708,-.4753;-2.7128,3.9578,-.9725;2.5915,-2.001,1.7664;3.1035,-2.7011,1.3367;-2.64,-.0577,1.7999;-3.3118,-.7497,1.8174;-.7862,.075,-2.6345; 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 1637 GEPOL Volume 1051.8259 GEPOL Surface-area 789.6336 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16219072 664.97247020 -1447.13466092 -2395.58482007 948.45015915 -0.15213367 -1559.39664021 777.23444949 2.00634010 45.999992613847 45.999992613847 91.999985227694 -49.262355329364 -4.187359024376 -53.449714353740 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 -682.0281 -681.7202 -681.5331 -532.3360 -531.8240 -531.6667 -531.0507 -531.0300 -530.4482 -192.1285 -35.7420 -34.5135 -34.3408 -32.7261 -32.1552 -31.6382 -31.0026 -30.8448 -30.1880 -18.0663 -17.9142 -17.4964 -17.4216 -17.2460 -17.1881 -16.5648 -16.5472 -16.0870 -15.3396 -15.1600 -13.9292 -13.7472 -13.3599 -13.1302 -12.9586 -12.8922 -12.8112 -12.4271 -12.1858 -12.0685 -11.6445 -11.4510 -11.3542 -10.9557 -10.7735 -10.3328 2.8808 3.3332 3.8621 4.3476 4.4876 5.4703 6.0429 6.1415 6.4626 6.7976 7.2419 8.1934 8.9436 9.2595 9.6665 9.8457 10.3541 12.1435 12.8954 13.4798 14.8462 20.6861 21.0396 21.3204 22.3402 22.6825 23.2628 23.5819 23.9873 24.3684 24.6920 25.3471 25.7591 25.8345 26.1453 26.5915 26.9600 27.3715 27.9393 28.1773 28.4838 29.3951 29.8795 30.3773 30.9238 31.0601 31.2264 31.5359 31.6337 32.1003 32.1324 32.4190 32.5126 32.8444 33.6416 33.8582 34.3784 34.6096 35.2732 35.8763 36.3082 36.6343 37.0987 37.7768 38.4403 39.6361 39.9592 40.9515 42.5428 44.8424 45.7711 45.9420 46.3218 46.5003 46.6654 46.7295 46.8785 47.2748 47.4013 47.4616 47.8331 47.8803 47.9185 48.2178 48.5358 48.6649 48.8709 48.9806 49.2747 49.3581 49.8802 50.3134 51.4590 52.1496 52.5116 52.9641 53.6703 56.4715 62.5876 64.4963 64.6934 64.9507 65.4771 66.6677 66.9682 68.1151 70.2673 71.4368 72.1062 72.1680 72.8342 73.8707 75.7803 77.5797 79.1748 79.7209 83.3058 86.8307 88.7340 89.1134 270.6194 687.4750 688.5020 690.7918 694.2065 696.3379 698.0144 889.8136 890.7348 898.6013 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 0.703693 -0.404041 -0.431087 -0.396135 -0.760851 0.530698 0.523370 0.505160 0.486481 0.481629 -0.843594 0.529517 -0.900902 0.510926 0.538551 0.510471 -0.856869 0.486748 -0.839809 0.509057 -0.859123 0.486748 0.489364 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 4.2963 9.4040 9.4311 9.3961 8.7609 0.4693 0.4766 0.4948 0.5135 0.5184 8.8436 0.4705 8.9009 0.4891 0.4614 0.4895 8.8569 0.5133 8.8398 0.4909 8.8591 0.5133 0.5106 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 0.7037 -0.4040 -0.4311 -0.3961 -0.7609 0.5307 0.5234 0.5052 0.4865 0.4816 -0.8436 0.5295 -0.9009 0.5109 0.5386 0.5105 -0.8569 0.4867 -0.8398 0.5091 -0.8591 0.4867 0.4894 3.6504 0.9939 0.9770 1.0052 1.8880 0.7412 0.7158 0.7422 0.7483 0.7612 1.7770 0.7422 1.6920 0.7664 0.7173 0.7659 1.7237 0.7479 1.7679 0.7282 1.7216 0.7480 0.7414 3.6504 0.9939 0.9770 1.0052 1.8880 0.7412 0.7158 0.7422 0.7483 0.7612 1.7770 0.7422 1.6920 0.7664 0.7173 0.7659 1.7237 0.7479 1.7679 0.7282 1.7216 0.7480 0.7414 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9086 0.7862 0.9739 0.9048 0.1477 0.2143 0.7309 0.5203 0.7145 0.7122 0.7488 0.7398 0.5899 0.4229 0.5524 0.5525 0.2120 0.2956 0.2130 0.7485 0.7276 0.7489 0 1 0 2 0 3 0 4 2 11 4 5 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 -0.007650113 -782.099523997362 -5.68257 5.95173 0.26916 7.21791 -6.14386 1.07405 8.11754 -6.33359 1.78395 2.09964 5.33687 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;11,19,15;13;17;21/E:(2,3,4);(1,2);;;/CRV:1.4;1.3,2.3,3.2;1.3;;/rA:23nB4FFFOHHHHHO3HO3HH2HOHO3HOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8s15;s19;s10;s21;s5;/rC:.2796,-.6609,-1.0678;-.0718,-1.2913,.1286;1.0436,.5149,-.7338;1.0944,-1.4857,-1.8362;-.9402,-.2998,-1.7614;-1.9772,.4865,-1.0514;3.8937,.1011,.2482;1.667,-2.181,1.535;-2.126,3.7974,.4253;-1.8028,-.5374,1.7984;3.0946,.1511,.7951;2.3365,.3551,.1839;-2.7027,.9985,-.5236;-2.4416,1.9842,-.4842;2.8954,-.8563,1.2386;-2.7048,.6114,.422;-2.0467,3.4665,-.4769;-2.7135,3.9549,-.9737;2.5902,-2.0038,1.768;3.1014,-2.7029,1.3368;-2.6394,-.0567,1.8016;-3.3121,-.7481,1.8216;-.7849,.0768,-2.6353; 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 664.9681583825 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 2.029e-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 0.013 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;11,19,15;13;17;21/E:(2,3,4);(1,2);;;/CRV:1.4;1.3,2.3,3.2;1.3;;/rA:23nB4FFFOHHHHHO3HO3HH2HOHO3HOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8s15;s19;s10;s21;s5;/rC:.2796,-.6609,-1.0678;-.0718,-1.2913,.1286;1.0436,.5149,-.7338;1.0944,-1.4857,-1.8362;-.9402,-.2998,-1.7614;-1.9772,.4865,-1.0514;3.8937,.1011,.2482;1.667,-2.181,1.535;-2.126,3.7974,.4253;-1.8028,-.5374,1.7984;3.0946,.1511,.7951;2.3365,.3551,.1839;-2.7027,.9985,-.5236;-2.4416,1.9842,-.4842;2.8954,-.8563,1.2386;-2.7048,.6114,.422;-2.0467,3.4665,-.4769;-2.7135,3.9549,-.9737;2.5902,-2.0038,1.768;3.1014,-2.7029,1.3368;-2.6394,-.0567,1.8016;-3.3121,-.7481,1.8216;-.7849,.0768,-2.6353; 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 1639 GEPOL Volume 1051.8720 GEPOL Surface-area 789.7180 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16220673 664.96815838 -1447.13036511 -2395.57955775 948.44919264 -0.15218948 -1559.39900214 777.23679541 2.00633708 45.999992625541 45.999992625541 91.999985251083 -49.262628064355 -4.187336532120 -53.449964596475 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 -682.0358 -681.7121 -681.5307 -532.3443 -531.8247 -531.6637 -531.0513 -531.0350 -530.4553 -192.1351 -35.7348 -34.5115 -34.3337 -32.7367 -32.1567 -31.6449 -31.0063 -30.8478 -30.1964 -18.0759 -17.9130 -17.4988 -17.4245 -17.2510 -17.1916 -16.5669 -16.5491 -16.0869 -15.3347 -15.1535 -13.9321 -13.7504 -13.3632 -13.1299 -12.9610 -12.8947 -12.8074 -12.4255 -12.1858 -12.0662 -11.6442 -11.4540 -11.3587 -10.9583 -10.7758 -10.3373 2.8830 3.3347 3.8629 4.3496 4.4913 5.4742 6.0411 6.1452 6.4661 6.8007 7.2411 8.1957 8.9396 9.2393 9.6775 9.8576 10.3517 12.1380 12.8942 13.4615 14.8266 20.7004 21.0344 21.3291 22.3426 22.6739 23.2685 23.5774 23.9872 24.3619 24.6880 25.3614 25.7626 25.8319 26.1448 26.5914 26.9612 27.3684 27.9326 28.1784 28.4905 29.4015 29.8859 30.3836 30.9186 31.0650 31.2235 31.5414 31.6307 32.1067 32.1348 32.4234 32.5297 32.8520 33.6501 33.8553 34.3757 34.6100 35.2682 35.8712 36.3009 36.6307 37.0889 37.7843 38.4309 39.6287 39.9592 40.9505 42.5427 44.8308 45.7558 45.9327 46.3041 46.4814 46.6625 46.7200 46.8768 47.2711 47.3855 47.4567 47.8294 47.8765 47.9113 48.2147 48.5279 48.6693 48.8312 48.9759 49.2763 49.3534 49.8782 50.2981 51.4441 52.1471 52.5124 52.9634 53.6752 56.4546 62.5740 64.5117 64.6997 64.9580 65.4657 66.6541 66.9683 68.1243 70.2734 71.4720 72.1026 72.1739 72.8486 73.8816 75.7990 77.6213 79.1843 79.6715 83.2883 86.8219 88.7084 89.0748 270.5817 687.4798 688.5045 690.8067 694.2018 696.3288 698.0266 889.7952 890.7123 898.5837 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 0.705020 -0.404940 -0.431367 -0.396704 -0.760742 0.530765 0.523630 0.504866 0.486612 0.481587 -0.843305 0.529870 -0.901041 0.510986 0.538504 0.510488 -0.856757 0.486848 -0.840023 0.508791 -0.859155 0.486784 0.489285 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 4.2950 9.4049 9.4314 9.3967 8.7607 0.4692 0.4764 0.4951 0.5134 0.5184 8.8433 0.4701 8.9010 0.4890 0.4615 0.4895 8.8568 0.5132 8.8400 0.4912 8.8592 0.5132 0.5107 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 0.7050 -0.4049 -0.4314 -0.3967 -0.7607 0.5308 0.5236 0.5049 0.4866 0.4816 -0.8433 0.5299 -0.9010 0.5110 0.5385 0.5105 -0.8568 0.4868 -0.8400 0.5088 -0.8592 0.4868 0.4893 3.6487 0.9927 0.9769 1.0046 1.8881 0.7412 0.7156 0.7424 0.7482 0.7612 1.7775 0.7418 1.6917 0.7662 0.7175 0.7658 1.7241 0.7478 1.7676 0.7284 1.7215 0.7480 0.7415 3.6487 0.9927 0.9769 1.0046 1.8881 0.7412 0.7156 0.7424 0.7482 0.7612 1.7775 0.7418 1.6917 0.7662 0.7175 0.7658 1.7241 0.7478 1.7676 0.7284 1.7215 0.7480 0.7415 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.9076 0.7857 0.9732 0.9054 0.1480 0.2138 0.7309 0.5207 0.7143 0.7126 0.7487 0.7398 0.5893 0.4241 0.5518 0.5524 0.2125 0.2947 0.2129 0.7484 0.7279 0.7489 0 1 0 2 0 3 0 4 2 11 4 5 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 -0.007650527 -782.099567637820 -5.68896 5.96098 0.27202 7.17965 -6.10293 1.07672 8.12349 -6.33829 1.78520 2.10244 5.34398 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;11,19,15;13;17;21/E:(2,3,4);(1,2);;;/CRV:1.4;1.3,2.3,3.2;1.3;;/rA:23nB4FFFOHHHHHO3HO3HH2HOHO3HOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8s15;s19;s10;s21;s5;/rC:.2838,-.6501,-1.0698;-.0698,-1.2786,.1295;1.0495,.5259,-.7381;1.0997,-1.4775,-1.8364;-.936,-.2924,-1.7643;-1.9835,.4841,-1.0536;3.895,.0955,.2476;1.6648,-2.1863,1.5396;-2.1285,3.792,.4211;-1.8023,-.535,1.8041;3.0951,.1462,.7931;2.3378,.3512,.1832;-2.7054,.9955,-.5227;-2.4418,1.9813,-.4839;2.8956,-.8579,1.2354;-2.7049,.6082,.423;-2.0512,3.4585,-.4805;-2.7182,3.9471,-.9766;2.5876,-2.0105,1.7713;3.0961,-2.709,1.3371;-2.638,-.0534,1.8059;-3.3121,-.7434,1.8314;-.7806,.083,-2.6376; 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 664.9155964073 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 2.039e-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;11,19,15;13;17;21/E:(2,3,4);(1,2);;;/CRV:1.4;1.3,2.3,3.2;1.3;;/rA:23nB4FFFOHHHHHO3HO3HH2HOHO3HOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8s15;s19;s10;s21;s5;/rC:.2838,-.6501,-1.0698;-.0698,-1.2786,.1295;1.0495,.5259,-.7381;1.0997,-1.4775,-1.8364;-.936,-.2924,-1.7643;-1.9835,.4841,-1.0536;3.895,.0955,.2476;1.6648,-2.1863,1.5396;-2.1285,3.792,.4211;-1.8023,-.535,1.8041;3.0951,.1462,.7931;2.3378,.3512,.1832;-2.7054,.9955,-.5227;-2.4418,1.9813,-.4839;2.8956,-.8579,1.2354;-2.7049,.6082,.423;-2.0512,3.4585,-.4805;-2.7182,3.9471,-.9766;2.5876,-2.0105,1.7713;3.0961,-2.709,1.3371;-2.638,-.0534,1.8059;-3.3121,-.7434,1.8314;-.7806,.083,-2.6376; 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 1643 GEPOL Volume 1052.0877 GEPOL Surface-area 789.9780 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16216345 664.91559641 -1447.07775986 -2395.48183863 948.40407877 -0.15218187 -1559.39783098 777.23566753 2.00633848 45.999991256441 45.999991256441 91.999982512881 -49.262648958482 -4.187251806617 -53.449900765099 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 -682.0429 -681.7026 -681.5288 -532.3759 -531.7968 -531.6589 -531.0492 -531.0455 -530.4516 -192.1442 -35.7227 -34.5047 -34.3219 -32.7588 -32.1576 -31.6386 -31.0125 -30.8518 -30.2005 -18.0955 -17.9162 -17.4982 -17.4303 -17.2554 -17.1809 -16.5694 -16.5544 -16.0846 -15.3254 -15.1433 -13.9328 -13.7548 -13.3637 -13.1295 -12.9628 -12.8973 -12.7996 -12.4238 -12.1825 -12.0603 -11.6420 -11.4506 -11.3623 -10.9632 -10.7787 -10.3357 2.8869 3.3364 3.8636 4.3505 4.4953 5.4823 6.0369 6.1530 6.4676 6.8053 7.2355 8.1883 8.9334 9.2132 9.6916 9.8801 10.3305 12.1166 12.8995 13.4346 14.7940 20.7201 21.0287 21.3519 22.3266 22.6646 23.2706 23.5782 23.9798 24.3495 24.6824 25.3928 25.7676 25.8316 26.1446 26.5950 26.9683 27.3704 27.9192 28.1723 28.5063 29.4160 29.8969 30.3961 30.9239 31.0704 31.2153 31.5539 31.6384 32.1184 32.1411 32.4316 32.5460 32.8611 33.6516 33.8560 34.3756 34.6050 35.2645 35.8572 36.2922 36.6345 37.0708 37.7977 38.4036 39.6023 39.9331 40.9778 42.5333 44.8101 45.7284 45.9123 46.2870 46.4772 46.6432 46.7177 46.8846 47.2643 47.3701 47.4524 47.8233 47.8689 47.8964 48.2023 48.5082 48.6714 48.7871 48.9590 49.2806 49.3576 49.8767 50.2683 51.4258 52.1574 52.5148 52.9603 53.6403 56.4308 62.5709 64.5372 64.7071 64.9596 65.4426 66.6185 66.9449 68.1109 70.2715 71.5237 72.0906 72.1808 72.8629 73.9061 75.8175 77.7140 79.2050 79.5751 83.2655 86.7940 88.6646 89.0285 270.5363 687.4837 688.4979 690.8324 694.2071 696.3040 698.0265 889.7709 890.6629 898.5414 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 0.706822 -0.406612 -0.431742 -0.397676 -0.760374 0.530599 0.524360 0.504081 0.486910 0.481536 -0.842525 0.530645 -0.901112 0.511276 0.538322 0.510523 -0.856573 0.487131 -0.840454 0.508054 -0.859161 0.486788 0.489180 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 4.2932 9.4066 9.4317 9.3977 8.7604 0.4694 0.4756 0.4959 0.5131 0.5185 8.8425 0.4694 8.9011 0.4887 0.4617 0.4895 8.8566 0.5129 8.8405 0.4919 8.8592 0.5132 0.5108 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 0.7068 -0.4066 -0.4317 -0.3977 -0.7604 0.5306 0.5244 0.5041 0.4869 0.4815 -0.8425 0.5306 -0.9011 0.5113 0.5383 0.5105 -0.8566 0.4871 -0.8405 0.5081 -0.8592 0.4868 0.4892 3.6464 0.9906 0.9768 1.0035 1.8886 0.7416 0.7149 0.7430 0.7479 0.7613 1.7788 0.7412 1.6917 0.7656 0.7183 0.7659 1.7245 0.7475 1.7669 0.7291 1.7215 0.7480 0.7415 3.6464 0.9906 0.9768 1.0035 1.8886 0.7416 0.7149 0.7430 0.7479 0.7613 1.7788 0.7412 1.6917 0.7656 0.7183 0.7659 1.7245 0.7475 1.7669 0.7291 1.7215 0.7480 0.7415 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.9056 0.7849 0.9719 0.9070 0.1485 0.2127 0.7310 0.5223 0.7136 0.7137 0.7484 0.7399 0.5882 0.4271 0.5503 0.5524 0.2133 0.2924 0.2129 0.7481 0.7287 0.7489 0 1 0 2 0 3 0 4 2 11 4 5 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 -0.007650381 -782.099575058748 -5.72851 5.98673 0.25822 7.08802 -6.01344 1.07458 8.13740 -6.35309 1.78431 2.09885 5.33485 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;11,19,15;13;17;21/E:(2,3,4);(1,2);;;/CRV:1.4;1.3,2.3,3.2;1.3;;/rA:23nB4FFFOHHHHHO3HO3HH2HOHO3HOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8s15;s19;s10;s21;s5;/rC:.2884,-.6404,-1.0729;-.0658,-1.2663,.129;1.0557,.5353,-.7425;1.1057,-1.4694,-1.8374;-.9307,-.2843,-1.7679;-1.9802,.4873,-1.0494;3.8971,.0873,.247;1.6612,-2.1917,1.5426;-2.131,3.7855,.4156;-1.8013,-.53,1.8115;3.0965,.1402,.7914;2.3394,.3478,.1821;-2.7092,.9896,-.5218;-2.455,1.9794,-.484;2.8961,-.8582,1.2341;-2.7069,.6046,.4247;-2.0567,3.4488,-.4851;-2.7218,3.9398,-.9815;2.5843,-2.0176,1.7739;3.0907,-2.7162,1.3375;-2.6374,-.0491,1.8115;-3.3111,-.7393,1.8418;-.7754,.0915,-2.641; 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 664.8793424069 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.033e-02 Time for diagonalization 0.012 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.032 sec Total time needed 0.045 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;11,19,15;13;17;21/E:(2,3,4);(1,2);;;/CRV:1.4;1.3,2.3,3.2;1.3;;/rA:23nB4FFFOHHHHHO3HO3HH2HOHO3HOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8s15;s19;s10;s21;s5;/rC:.2884,-.6404,-1.0729;-.0658,-1.2663,.129;1.0557,.5353,-.7425;1.1057,-1.4694,-1.8374;-.9307,-.2843,-1.7679;-1.9802,.4873,-1.0494;3.8971,.0873,.247;1.6612,-2.1917,1.5426;-2.131,3.7855,.4156;-1.8013,-.53,1.8115;3.0965,.1402,.7914;2.3394,.3478,.1821;-2.7092,.9896,-.5218;-2.455,1.9794,-.484;2.8961,-.8582,1.2341;-2.7069,.6046,.4247;-2.0567,3.4488,-.4851;-2.7218,3.9398,-.9815;2.5843,-2.0176,1.7739;3.0907,-2.7162,1.3375;-2.6374,-.0491,1.8115;-3.3111,-.7393,1.8418;-.7754,.0915,-2.641; 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 1645 GEPOL Volume 1052.4101 GEPOL Surface-area 790.4198 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16216103 664.87934241 -1447.04150344 -2395.42266236 948.38115892 -0.15224161 -1559.39453466 777.23237363 2.00634275 45.999992746791 45.999992746791 91.999985493582 -49.262365668139 -4.187186678280 -53.449552346419 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 -682.0461 -681.6956 -681.5270 -532.4047 -531.7650 -531.6545 -531.0565 -531.0476 -530.4489 -192.1459 -35.7173 -34.4989 -34.3144 -32.7783 -32.1574 -31.6166 -31.0188 -30.8546 -30.2002 -18.1117 -17.9251 -17.4918 -17.4324 -17.2598 -17.1568 -16.5714 -16.5600 -16.0834 -15.3193 -15.1371 -13.9311 -13.7577 -13.3617 -13.1304 -12.9639 -12.8995 -12.7933 -12.4189 -12.1784 -12.0560 -11.6387 -11.4383 -11.3637 -10.9657 -10.7828 -10.3377 2.8889 3.3359 3.8628 4.3490 4.4940 5.4888 6.0318 6.1568 6.4642 6.8069 7.2336 8.1781 8.9239 9.2006 9.7016 9.8785 10.3484 12.1099 12.9069 13.4238 14.7834 20.7421 21.0280 21.3646 22.3349 22.6418 23.2671 23.5741 23.9806 24.3405 24.6783 25.4214 25.7707 25.8269 26.1407 26.5910 26.9716 27.3584 27.9162 28.1704 28.5187 29.4271 29.8974 30.3994 30.9264 31.0703 31.2099 31.5623 31.6429 32.1200 32.1503 32.4361 32.5565 32.8628 33.6516 33.8603 34.3813 34.6003 35.2631 35.8502 36.2879 36.6239 37.0665 37.8169 38.3651 39.5826 39.9316 40.9674 42.5237 44.7967 45.7162 45.8987 46.2830 46.4809 46.6499 46.7038 46.9046 47.2539 47.3691 47.4467 47.8167 47.8588 47.8941 48.1918 48.5114 48.6791 48.7824 48.9499 49.2762 49.3729 49.8632 50.2563 51.4158 52.1605 52.5217 52.9472 53.6568 56.4301 62.5940 64.5475 64.7108 64.9683 65.4259 66.5876 66.9305 68.0887 70.3064 71.5511 72.0786 72.1846 72.8785 73.9205 75.7997 77.7608 79.1912 79.5119 83.2641 86.7759 88.6468 89.0184 270.5131 687.4948 688.4851 690.8559 694.2019 696.2672 698.0545 889.7675 890.6449 898.5278 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 0.707173 -0.407674 -0.431964 -0.398153 -0.759838 0.530738 0.525113 0.503260 0.487205 0.481545 -0.841364 0.531563 -0.901370 0.511402 0.537997 0.510433 -0.856251 0.487457 -0.841305 0.507200 -0.859106 0.486761 0.489179 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 4.2928 9.4077 9.4320 9.3982 8.7598 0.4693 0.4749 0.4967 0.5128 0.5185 8.8414 0.4684 8.9014 0.4886 0.4620 0.4896 8.8563 0.5125 8.8413 0.4928 8.8591 0.5132 0.5108 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 0.7072 -0.4077 -0.4320 -0.3982 -0.7598 0.5307 0.5251 0.5033 0.4872 0.4815 -0.8414 0.5316 -0.9014 0.5114 0.5380 0.5104 -0.8563 0.4875 -0.8413 0.5072 -0.8591 0.4868 0.4892 3.6460 0.9892 0.9768 1.0029 1.8892 0.7415 0.7143 0.7437 0.7476 0.7612 1.7806 0.7404 1.6913 0.7653 0.7193 0.7660 1.7254 0.7472 1.7654 0.7298 1.7215 0.7480 0.7416 3.6460 0.9892 0.9768 1.0029 1.8892 0.7415 0.7143 0.7437 0.7476 0.7612 1.7806 0.7404 1.6913 0.7653 0.7193 0.7660 1.7254 0.7472 1.7654 0.7298 1.7215 0.7480 0.7416 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.9046 0.7842 0.9713 0.9089 0.1492 0.2115 0.7310 0.5233 0.7129 0.7147 0.7481 0.7401 0.5867 0.4311 0.5488 0.5525 0.2146 0.2895 0.2129 0.7478 0.7295 0.7489 0 1 0 2 0 3 0 4 2 11 4 5 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 -0.007649254 -782.099578509991 -5.77442 6.01675 0.24233 7.01185 -5.92107 1.09077 8.16217 -6.37438 1.78779 2.10825 5.35874 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;11,19,15;13;17;21/E:(2,3,4);(1,2);;;/CRV:1.4;1.3,2.3,3.2;1.3;;/rA:23nB4FFFOHHHHHO3HO3HH2HOHO3HOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8s15;s19;s10;s21;s5;/rC:.2926,-.6322,-1.0748;-.0624,-1.2561,.1277;1.0609,.5427,-.7442;1.1103,-1.4624,-1.8372;-.9251,-.2762,-1.7707;-1.9856,.4848,-1.0499;3.9006,.0799,.2486;1.6574,-2.1964,1.5442;-2.1362,3.781,.4109;-1.8001,-.5262,1.8189;3.0982,.1343,.7905;2.3426,.3454,.1791;-2.7127,.9858,-.5201;-2.4568,1.9765,-.4852;2.8961,-.8587,1.2316;-2.7063,.603,.4273;-2.063,3.443,-.4894;-2.729,3.9326,-.9861;2.5812,-2.024,1.7753;3.0858,-2.7236,1.3383;-2.6362,-.0451,1.8171;-3.3101,-.7348,1.8509;-.7695,.1012,-2.6435; 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 664.8705048200 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 2.041e-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 0.008 sec Total time needed 0.014 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;11,19,15;13;17;21/E:(2,3,4);(1,2);;;/CRV:1.4;1.3,2.3,3.2;1.3;;/rA:23nB4FFFOHHHHHO3HO3HH2HOHO3HOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8s15;s19;s10;s21;s5;/rC:.2926,-.6322,-1.0748;-.0624,-1.2561,.1277;1.0609,.5427,-.7442;1.1103,-1.4624,-1.8372;-.9251,-.2762,-1.7707;-1.9856,.4848,-1.0499;3.9006,.0799,.2486;1.6574,-2.1964,1.5442;-2.1362,3.781,.4109;-1.8001,-.5262,1.8189;3.0982,.1343,.7905;2.3426,.3454,.1791;-2.7127,.9858,-.5201;-2.4568,1.9765,-.4852;2.8961,-.8587,1.2316;-2.7063,.603,.4273;-2.063,3.443,-.4894;-2.729,3.9326,-.9861;2.5812,-2.024,1.7753;3.0858,-2.7236,1.3383;-2.6362,-.0451,1.8171;-3.3101,-.7348,1.8509;-.7695,.1012,-2.6435; 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 1646 GEPOL Volume 1052.6321 GEPOL Surface-area 790.7444 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16214944 664.87050482 -1447.03265426 -2395.41786255 948.38520829 -0.15218876 -1559.39388864 777.23173920 2.00634355 45.999995005118 45.999995005118 91.999990010235 -49.262309512774 -4.187164754994 -53.449474267768 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 -682.0482 -681.6895 -681.5249 -532.4386 -531.7277 -531.6564 -531.0675 -531.0464 -530.4422 -192.1394 -35.7184 -34.4976 -34.3120 -32.7978 -32.1575 -31.5888 -31.0235 -30.8562 -30.1934 -18.1249 -17.9394 -17.4832 -17.4354 -17.2619 -17.1279 -16.5766 -16.5632 -16.0837 -15.3183 -15.1359 -13.9294 -13.7588 -13.3557 -13.1310 -12.9665 -12.9031 -12.7899 -12.4199 -12.1760 -12.0525 -11.6355 -11.4243 -11.3616 -10.9697 -10.7848 -10.3310 2.8900 3.3346 3.8616 4.3457 4.4903 5.4940 6.0280 6.1594 6.4576 6.8037 7.2312 8.1714 8.9246 9.2035 9.7092 9.8807 10.3344 12.1018 12.9226 13.4253 14.7938 20.7621 21.0298 21.3803 22.3206 22.6372 23.2541 23.5802 23.9792 24.3315 24.6745 25.4445 25.7723 25.8269 26.1352 26.5908 26.9760 27.3593 27.9120 28.1639 28.5287 29.4311 29.8980 30.4040 30.9279 31.0691 31.2048 31.5657 31.6431 32.1185 32.1527 32.4387 32.5556 32.8620 33.6509 33.8659 34.3821 34.5979 35.2632 35.8446 36.2813 36.6325 37.0669 37.8329 38.3227 39.5566 39.9092 40.9985 42.5204 44.7972 45.7055 45.8846 46.3014 46.4961 46.6450 46.7104 46.9303 47.2482 47.3779 47.4475 47.8136 47.8526 47.8895 48.1858 48.5114 48.6775 48.8011 48.9473 49.2764 49.3868 49.8583 50.2466 51.4200 52.1679 52.5202 52.9451 53.6413 56.4451 62.6317 64.5543 64.7108 64.9660 65.4316 66.5752 66.9256 68.0757 70.3231 71.5661 72.0702 72.1863 72.8781 73.9364 75.7645 77.8026 79.1720 79.4766 83.2769 86.7776 88.6526 89.0338 270.5362 687.4922 688.4712 690.8672 694.2054 696.2498 698.0444 889.7754 890.6427 898.5293 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 0.706299 -0.407739 -0.432019 -0.398189 -0.759371 0.530521 0.525802 0.502506 0.487490 0.481592 -0.840466 0.532423 -0.901322 0.511608 0.537689 0.510476 -0.856135 0.487759 -0.842065 0.506385 -0.859061 0.486721 0.489099 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 4.2937 9.4077 9.4320 9.3982 8.7594 0.4695 0.4742 0.4975 0.5125 0.5184 8.8405 0.4676 8.9013 0.4884 0.4623 0.4895 8.8561 0.5122 8.8421 0.4936 8.8591 0.5133 0.5109 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 0.7063 -0.4077 -0.4320 -0.3982 -0.7594 0.5305 0.5258 0.5025 0.4875 0.4816 -0.8405 0.5324 -0.9013 0.5116 0.5377 0.5105 -0.8561 0.4878 -0.8421 0.5064 -0.8591 0.4867 0.4891 3.6471 0.9889 0.9767 1.0028 1.8897 0.7419 0.7136 0.7443 0.7474 0.7610 1.7820 0.7395 1.6915 0.7647 0.7204 0.7660 1.7257 0.7470 1.7639 0.7306 1.7216 0.7481 0.7417 3.6471 0.9889 0.9767 1.0028 1.8897 0.7419 0.7136 0.7443 0.7474 0.7610 1.7820 0.7395 1.6915 0.7647 0.7204 0.7660 1.7257 0.7470 1.7639 0.7306 1.7216 0.7481 0.7417 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.9048 0.7835 0.9712 0.9104 0.1498 0.2104 0.7310 0.5248 0.7123 0.7156 0.7478 0.7403 0.5852 0.4347 0.5475 0.5524 0.2154 0.2868 0.2129 0.7475 0.7302 0.7489 0 1 0 2 0 3 0 4 2 11 4 5 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 -0.007647872 -782.099558905305 -5.81252 6.04117 0.22865 6.94269 -5.84801 1.09468 8.17251 -6.38921 1.78330 2.10494 5.35033 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;11,19,15;13;17;21/E:(2,3,4);(1,2);;;/CRV:1.4;1.3,2.3,3.2;1.3;;/rA:23nB4FFFOHHHHHO3HO3HH2HOHO3HOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8s15;s19;s10;s21;s5;/rC:.2976,-.6271,-1.0759;-.0583,-1.2491,.1259;1.0683,.5462,-.745;1.114,-1.4586,-1.8371;-.9183,-.2686,-1.7723;-1.9865,.4847,-1.0488;3.9022,.0717,.2465;1.6535,-2.1999,1.5453;-2.1428,3.7786,.4068;-1.7981,-.5216,1.8254;3.1012,.129,.7903;2.3444,.3472,.1809;-2.7161,.9818,-.5199;-2.4617,1.9738,-.4858;2.8964,-.8595,1.2281;-2.7095,.5999,.4277;-2.071,3.4389,-.4929;-2.7364,3.9282,-.991;2.5783,-2.03,1.7757;3.0804,-2.7315,1.3384;-2.6344,-.0405,1.8214;-3.3078,-.7303,1.8605;-.7627,.1111,-2.6446; 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 664.8512411199 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 2.042e-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 0.015 sec Total time needed 0.023 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;11,19,15;13;17;21/E:(2,3,4);(1,2);;;/CRV:1.4;1.3,2.3,3.2;1.3;;/rA:23nB4FFFOHHHHHO3HO3HH2HOHO3HOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8s15;s19;s10;s21;s5;/rC:.2976,-.6271,-1.0759;-.0583,-1.2491,.1259;1.0683,.5462,-.745;1.114,-1.4586,-1.8371;-.9183,-.2686,-1.7723;-1.9865,.4847,-1.0488;3.9022,.0717,.2465;1.6535,-2.1999,1.5453;-2.1428,3.7786,.4068;-1.7981,-.5216,1.8254;3.1012,.129,.7903;2.3444,.3472,.1809;-2.7161,.9818,-.5199;-2.4617,1.9738,-.4858;2.8964,-.8595,1.2281;-2.7095,.5999,.4277;-2.071,3.4389,-.4929;-2.7364,3.9282,-.991;2.5783,-2.03,1.7757;3.0804,-2.7315,1.3384;-2.6344,-.0405,1.8214;-3.3078,-.7303,1.8605;-.7627,.1111,-2.6446; 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 1646 GEPOL Volume 1052.9165 GEPOL Surface-area 791.1397 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16218639 664.85124112 -1447.01342751 -2395.38782220 948.37439469 -0.15209826 -1559.39628661 777.23410022 2.00634054 45.999996276380 45.999996276380 91.999992552761 -49.262497209615 -4.187184782054 -53.449681991668 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 -682.0496 -681.6914 -681.5229 -532.4569 -531.7061 -531.6601 -531.0700 -531.0452 -530.4356 -192.1297 -35.7253 -34.5019 -34.3152 -32.8123 -32.1586 -31.5640 -31.0249 -30.8560 -30.1860 -18.1360 -17.9532 -17.4777 -17.4372 -17.2645 -17.1028 -16.5836 -16.5613 -16.0862 -15.3220 -15.1403 -13.9285 -13.7593 -13.3517 -13.1331 -12.9662 -12.9041 -12.7906 -12.4188 -12.1764 -12.0531 -11.6347 -11.4124 -11.3576 -10.9701 -10.7863 -10.3260 2.8913 3.3333 3.8606 4.3431 4.4876 5.4982 6.0270 6.1609 6.4541 6.8002 7.2333 8.1656 8.9189 9.2125 9.7045 9.8692 10.3358 12.1004 12.9335 13.4415 14.8155 20.7642 21.0390 21.3957 22.3127 22.6294 23.2300 23.5901 23.9721 24.3264 24.6727 25.4625 25.7737 25.8264 26.1319 26.5923 26.9858 27.3631 27.9130 28.1629 28.5321 29.4321 29.8941 30.4024 30.9346 31.0631 31.2017 31.5659 31.6467 32.1133 32.1557 32.4420 32.5476 32.8562 33.6453 33.8691 34.3844 34.5954 35.2640 35.8427 36.2767 36.6322 37.0713 37.8416 38.2904 39.5395 39.8989 41.0220 42.5328 44.8077 45.6988 45.8712 46.3231 46.5257 46.6482 46.7173 46.9512 47.2455 47.3924 47.4501 47.8106 47.8480 47.8890 48.1759 48.5190 48.6807 48.8321 48.9532 49.2757 49.4007 49.8504 50.2452 51.4277 52.1742 52.5206 52.9357 53.6286 56.4626 62.6670 64.5598 64.7124 64.9711 65.4488 66.5712 66.9228 68.0574 70.3410 71.5751 72.0679 72.1818 72.8808 73.9471 75.7638 77.8146 79.1423 79.4608 83.2952 86.7771 88.6803 89.0643 270.5780 687.4909 688.4479 690.8687 694.2003 696.2330 698.0342 889.7883 890.6600 898.5434 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 0.704754 -0.406995 -0.432100 -0.397765 -0.759110 0.530432 0.526348 0.501859 0.487665 0.481622 -0.839266 0.532965 -0.901207 0.511740 0.537424 0.510498 -0.856019 0.487943 -0.843149 0.505700 -0.858994 0.486688 0.488967 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 4.2952 9.4070 9.4321 9.3978 8.7591 0.4696 0.4737 0.4981 0.5123 0.5184 8.8393 0.4670 8.9012 0.4883 0.4626 0.4895 8.8560 0.5121 8.8431 0.4943 8.8590 0.5133 0.5110 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 0.7048 -0.4070 -0.4321 -0.3978 -0.7591 0.5304 0.5263 0.5019 0.4877 0.4816 -0.8393 0.5330 -0.9012 0.5117 0.5374 0.5105 -0.8560 0.4879 -0.8431 0.5057 -0.8590 0.4867 0.4890 3.6490 0.9896 0.9764 1.0033 1.8899 0.7421 0.7131 0.7449 0.7472 0.7609 1.7839 0.7389 1.6918 0.7644 0.7213 0.7660 1.7260 0.7468 1.7620 0.7312 1.7217 0.7481 0.7419 3.6490 0.9896 0.9764 1.0033 1.8899 0.7421 0.7131 0.7449 0.7472 0.7609 1.7839 0.7389 1.6918 0.7644 0.7213 0.7660 1.7260 0.7468 1.7620 0.7312 1.7217 0.7481 0.7419 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.9061 0.7825 0.9718 0.9115 0.1505 0.2095 0.7311 0.5259 0.7118 0.7163 0.7476 0.7405 0.5839 0.4385 0.5467 0.5525 0.2159 0.2839 0.2128 0.7473 0.7309 0.7490 0 1 0 2 0 3 0 4 2 11 4 5 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 -0.007645568 -782.099575301356 -5.86090 6.06774 0.20684 6.90396 -5.79814 1.10583 8.18302 -6.40059 1.78243 2.10777 5.35753 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;11,19,15;13;17;21/E:(2,3,4);(1,2);;;/CRV:1.4;1.3,2.3,3.2;1.3;;/rA:23nB4FFFOHHHHHO3HO3HH2HOHO3HOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8s15;s19;s10;s21;s5;/rC:.2976,-.6271,-1.0759;-.0583,-1.2491,.1259;1.0683,.5462,-.745;1.114,-1.4586,-1.8371;-.9183,-.2686,-1.7723;-1.9865,.4847,-1.0488;3.9022,.0717,.2465;1.6535,-2.1999,1.5453;-2.1428,3.7786,.4068;-1.7981,-.5216,1.8254;3.1012,.129,.7903;2.3444,.3472,.1809;-2.7161,.9818,-.5199;-2.4617,1.9738,-.4858;2.8964,-.8595,1.2281;-2.7095,.5999,.4277;-2.071,3.4389,-.4929;-2.7364,3.9282,-.991;2.5783,-2.03,1.7757;3.0804,-2.7315,1.3384;-2.6344,-.0405,1.8214;-3.3078,-.7303,1.8605;-.7627,.1111,-2.6446; 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 664.8512411199 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 2.042e-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 0.017 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;11,19,15;13;17;21/E:(2,3,4);(1,2);;;/CRV:1.4;1.3,2.3,3.2;1.3;;/rA:23nB4FFFOHHHHHO3HO3HH2HOHO3HOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8s15;s19;s10;s21;s5;/rC:.2976,-.6271,-1.0759;-.0583,-1.2491,.1259;1.0683,.5462,-.745;1.114,-1.4586,-1.8371;-.9183,-.2686,-1.7723;-1.9865,.4847,-1.0488;3.9022,.0717,.2465;1.6535,-2.1999,1.5453;-2.1428,3.7786,.4068;-1.7981,-.5216,1.8254;3.1012,.129,.7903;2.3444,.3472,.1809;-2.7161,.9818,-.5199;-2.4617,1.9738,-.4858;2.8964,-.8595,1.2281;-2.7095,.5999,.4277;-2.071,3.4389,-.4929;-2.7364,3.9282,-.991;2.5783,-2.03,1.7757;3.0804,-2.7315,1.3384;-2.6344,-.0405,1.8214;-3.3078,-.7303,1.8605;-.7627,.1111,-2.6446; 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 1646 GEPOL Volume 1052.9165 GEPOL Surface-area 791.1397 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16219532 664.85124112 -1447.01343644 -2395.38709021 948.37365377 -0.15211206 -1559.39569586 777.23350054 2.00634133 45.999996283115 45.999996283115 91.999992566231 -49.262501364335 -4.187180188188 -53.449681552522 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 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36.6323 37.0717 37.8422 38.2907 39.5399 39.8990 41.0222 42.5333 44.8085 45.7000 45.8724 46.3230 46.5260 46.6478 46.7170 46.9501 47.2452 47.3921 47.4494 47.8101 47.8475 47.8882 48.1759 48.5189 48.6801 48.8329 48.9533 49.2758 49.4010 49.8496 50.2452 51.4275 52.1738 52.5205 52.9354 53.6290 56.4632 62.6682 64.5588 64.7116 64.9708 65.4499 66.5724 66.9239 68.0585 70.3420 71.5740 72.0677 72.1809 72.8808 73.9468 75.7647 77.8135 79.1416 79.4617 83.2960 86.7782 88.6821 89.0661 270.5807 687.4897 688.4441 690.8676 694.1985 696.2372 698.0326 889.7903 890.6635 898.5466 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 0.704771 -0.406949 -0.432141 -0.397758 -0.759148 0.530431 0.526334 0.501843 0.487687 0.481634 -0.838991 0.532950 -0.901195 0.511754 0.537406 0.510494 -0.856012 0.487966 -0.843389 0.505679 -0.859026 0.486711 0.488950 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 4.2952 9.4069 9.4321 9.3978 8.7591 0.4696 0.4737 0.4982 0.5123 0.5184 8.8390 0.4671 8.9012 0.4882 0.4626 0.4895 8.8560 0.5120 8.8434 0.4943 8.8590 0.5133 0.5111 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 0.7048 -0.4069 -0.4321 -0.3978 -0.7591 0.5304 0.5263 0.5018 0.4877 0.4816 -0.8390 0.5329 -0.9012 0.5118 0.5374 0.5105 -0.8560 0.4880 -0.8434 0.5057 -0.8590 0.4867 0.4889 3.6490 0.9897 0.9764 1.0033 1.8898 0.7421 0.7131 0.7449 0.7472 0.7608 1.7843 0.7390 1.6918 0.7644 0.7214 0.7660 1.7260 0.7468 1.7616 0.7312 1.7216 0.7480 0.7419 3.6490 0.9897 0.9764 1.0033 1.8898 0.7421 0.7131 0.7449 0.7472 0.7608 1.7843 0.7390 1.6918 0.7644 0.7214 0.7660 1.7260 0.7468 1.7616 0.7312 1.7216 0.7480 0.7419 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9062 0.7824 0.9718 0.9115 0.1506 0.2094 0.7311 0.5261 0.7118 0.7163 0.7476 0.7405 0.5838 0.4390 0.5466 0.5525 0.2160 0.2835 0.2128 0.7473 0.7309 0.7489 0 1 0 2 0 3 0 4 2 11 4 5 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 -0.007645568 -782.099584237505 -5.86090 6.06738 0.20648 6.90396 -5.79690 1.10707 8.18302 -6.40084 1.78218 2.10817 5.35854