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:.5239,.7246,-.6032;-.5256,.0044,-1.2586;.119,2.0544,-.4769;.7364,.1635,.652;1.7605,.6211,-1.3683;-1.9896,-.0712,-.4098;2.6907,-.4106,-1.2446;2.5887,-3.373,.6533;-2.2523,2.9034,.0119;-1.2764,-.4911,2.5993;3.419,-1.1826,-1.1544;4.2834,-.7607,-1.0274;-2.7956,.0612,.1416;-2.973,1.087,.1326;3.2155,-1.7371,-.2953;-2.5636,-.2327,1.1133;-3.1456,2.5439,.0979;-3.5845,2.7903,-.7263;2.9127,-2.5016,.9134;2.1602,-2.0705,1.3365;-2.2286,-.6083,2.4895;-2.3827,-1.5504,2.6327;1.6688,.8775,-2.294; 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 660.9582657956 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 2.008e-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 0.027 sec Total time needed 0.033 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:.5239,.7246,-.6032;-.5256,.0044,-1.2586;.119,2.0544,-.4769;.7364,.1635,.652;1.7605,.6211,-1.3683;-1.9896,-.0712,-.4098;2.6907,-.4106,-1.2446;2.5887,-3.373,.6533;-2.2523,2.9034,.0119;-1.2764,-.4911,2.5993;3.419,-1.1826,-1.1544;4.2834,-.7607,-1.0274;-2.7956,.0612,.1416;-2.973,1.087,.1326;3.2155,-1.7371,-.2953;-2.5636,-.2327,1.1133;-3.1456,2.5439,.0979;-3.5845,2.7903,-.7263;2.9127,-2.5016,.9134;2.1602,-2.0705,1.3365;-2.2286,-.6083,2.4895;-2.3827,-1.5504,2.6327;1.6688,.8775,-2.294; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1631 GEPOL Volume 1060.5346 GEPOL Surface-area 808.7006 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16296985 660.95826580 -1443.12123564 -2387.31653077 944.19529513 -0.14782860 -1559.38377575 777.22080591 2.00635876 45.999945177237 45.999945177237 91.999890354473 -49.261142851434 -4.186740862613 -53.447883714047 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 -681.9493 -681.6254 -681.5553 -532.0905 -532.0132 -531.2454 -531.2317 -531.2211 -530.6183 -192.1550 -35.6867 -34.4515 -34.2988 -32.4690 -32.4485 -31.1907 -31.1289 -30.9833 -30.3550 -17.9145 -17.6622 -17.6093 -17.5667 -17.2965 -16.7577 -16.7301 -16.6939 -16.1050 -15.3216 -15.1511 -13.9966 -13.8037 -13.1966 -13.0873 -12.9423 -12.7930 -12.6794 -12.5325 -12.2052 -12.0293 -11.5945 -11.3734 -11.1681 -11.0722 -10.9078 -10.4876 2.9424 3.2927 3.7645 4.2441 4.7986 5.5139 5.6123 5.7678 6.1201 7.4798 7.8529 7.9743 8.4052 9.2761 9.6195 9.8224 10.3368 12.2347 12.6543 13.5399 14.8255 20.9655 21.6329 21.7443 22.1942 22.5296 22.7332 23.6666 23.7912 23.9852 24.7549 25.5722 25.5993 25.9469 26.0172 26.4506 26.9651 27.6059 27.8468 27.9508 28.2711 29.6322 30.3026 30.4051 30.6300 31.0077 31.4611 31.6036 31.9288 32.1379 32.4640 32.7542 32.9828 33.0793 33.5067 33.8553 34.3479 34.9224 35.5499 35.7292 36.0516 36.5367 36.9376 37.6483 37.8674 38.3145 39.5081 41.1521 42.3021 44.9547 45.7146 46.0645 46.2475 46.3829 46.5447 46.6668 47.1709 47.2481 47.5321 47.6220 47.6409 47.7157 47.8525 48.1989 48.5811 48.6656 48.8750 48.9105 49.2185 49.5255 49.8371 50.0115 51.4882 52.0734 52.3054 52.7758 53.0758 56.2426 62.2460 64.5965 64.6786 65.0123 65.6539 65.9284 67.1448 68.2940 70.3390 71.7513 71.9366 72.0338 72.1953 73.4381 76.6815 77.2320 78.7750 80.2272 82.7819 87.1203 88.7854 88.8673 270.6580 687.4448 687.9956 691.2133 693.9599 697.2020 697.3044 889.7191 890.6826 898.5782 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 0.711905 -0.427003 -0.399996 -0.400155 -0.769060 0.520618 0.543499 0.493046 0.487255 0.490250 -0.857235 0.517382 -0.879279 0.519419 0.522372 0.521054 -0.854682 0.492164 -0.853490 0.489329 -0.853822 0.492603 0.493826 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 4.2881 9.4270 9.4000 9.4002 8.7691 0.4794 0.4565 0.5070 0.5127 0.5098 8.8572 0.4826 8.8793 0.4806 0.4776 0.4789 8.8547 0.5078 8.8535 0.5107 8.8538 0.5074 0.5062 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 0.7119 -0.4270 -0.4000 -0.4002 -0.7691 0.5206 0.5435 0.4930 0.4873 0.4902 -0.8572 0.5174 -0.8793 0.5194 0.5224 0.5211 -0.8547 0.4922 -0.8535 0.4893 -0.8538 0.4926 0.4938 3.6420 0.9838 1.0003 0.9965 1.8784 0.7538 0.7194 0.7423 0.7553 0.7482 1.7510 0.7219 1.7269 0.7525 0.7484 0.7512 1.7333 0.7432 1.7350 0.7508 1.7340 0.7429 0.7382 3.6420 0.9838 1.0003 0.9965 1.8784 0.7538 0.7194 0.7423 0.7553 0.7482 1.7510 0.7219 1.7269 0.7525 0.7484 0.7512 1.7333 0.7432 1.7350 0.7508 1.7340 0.7429 0.7382 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8101 0.9507 0.9415 0.8714 0.1307 0.2415 0.7269 0.6175 0.4711 0.7426 0.7356 0.7401 0.7201 0.5136 0.5212 0.5189 0.2323 0.2341 0.2323 0.7438 0.7386 0.7430 0 1 0 2 0 3 0 4 1 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007575334 -782.101382808852 -1.59973 2.23660 0.63687 -6.95406 4.65226 -2.30180 4.13627 -3.94544 0.19083 2.39589 6.08988 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:.5259,.7236,-.603;-.5228,.0013,-1.2569;.1171,2.0525,-.4743;.74,.1636,.6522;1.7628,.6238,-1.3689;-1.9881,-.0717,-.4084;2.6891,-.4104,-1.2428;2.5834,-3.3698,.6593;-2.2526,2.9049,.0096;-1.2743,-.4936,2.5979;3.416,-1.1838,-1.1552;4.2818,-.7649,-1.0317;-2.7955,.0614,.1414;-2.9737,1.0867,.1326;3.2126,-1.7391,-.2968;-2.5629,-.2308,1.1132;-3.1444,2.5451,.0998;-3.5865,2.7857,-.724;2.9104,-2.4987,.9152;2.1588,-2.0651,1.3377;-2.2265,-.6084,2.4897;-2.3791,-1.552,2.6224;1.6697,.8814,-2.2938; 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 661.0735147055 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 2.004e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 sec Total time needed 0.019 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.5259,.7236,-.603;-.5228,.0013,-1.2569;.1171,2.0525,-.4743;.74,.1636,.6522;1.7628,.6238,-1.3689;-1.9881,-.0717,-.4084;2.6891,-.4104,-1.2428;2.5834,-3.3698,.6593;-2.2526,2.9049,.0096;-1.2743,-.4936,2.5979;3.416,-1.1838,-1.1552;4.2818,-.7649,-1.0317;-2.7955,.0614,.1414;-2.9737,1.0867,.1326;3.2126,-1.7391,-.2968;-2.5629,-.2308,1.1132;-3.1444,2.5451,.0998;-3.5865,2.7857,-.724;2.9104,-2.4987,.9152;2.1588,-2.0651,1.3377;-2.2265,-.6084,2.4897;-2.3791,-1.552,2.6224;1.6697,.8814,-2.2938; 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 1634 GEPOL Volume 1060.5241 GEPOL Surface-area 808.4645 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16300884 661.07351471 -1443.23652355 -2387.52957600 944.29305245 -0.14795623 -1559.38880407 777.22579522 2.00635235 45.999945451306 45.999945451306 91.999890902611 -49.261753309049 -4.186760552200 -53.448513861248 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 -681.9509 -681.6247 -681.5551 -532.0831 -532.0234 -531.2477 -531.2264 -531.2222 -530.6206 -192.1573 -35.6875 -34.4527 -34.2949 -32.4700 -32.4545 -31.1973 -31.1322 -30.9903 -30.3583 -17.9112 -17.6584 -17.6181 -17.5714 -17.2991 -16.7535 -16.7307 -16.7032 -16.1055 -15.3213 -15.1499 -13.9982 -13.8041 -13.1979 -13.0935 -12.9430 -12.7941 -12.6830 -12.5379 -12.2035 -12.0278 -11.5928 -11.3771 -11.1688 -11.0735 -10.9094 -10.4919 2.9426 3.2960 3.7684 4.2459 4.8010 5.5163 5.6083 5.7748 6.1248 7.4805 7.8553 7.9715 8.4050 9.2784 9.6212 9.8108 10.3499 12.2360 12.6433 13.5326 14.8244 20.9688 21.6205 21.7586 22.2046 22.5332 22.7346 23.6669 23.7887 23.9818 24.7493 25.5741 25.6016 25.9505 26.0245 26.4533 26.9728 27.6102 27.8564 27.9567 28.2666 29.6309 30.3081 30.4028 30.6212 31.0113 31.4538 31.6125 31.9326 32.1395 32.4540 32.7565 32.9792 33.0762 33.5107 33.8478 34.3469 34.9257 35.5593 35.7370 36.0564 36.5424 36.9608 37.6676 37.8791 38.3119 39.4997 41.1459 42.3036 44.9358 45.7233 46.0639 46.2524 46.3804 46.5545 46.6603 47.1677 47.2427 47.5227 47.6210 47.6372 47.7147 47.8529 48.1996 48.5736 48.6572 48.8810 48.9156 49.2087 49.5145 49.8434 50.0106 51.4835 52.0788 52.3116 52.7705 53.0736 56.2447 62.2492 64.6069 64.6835 65.0192 65.6590 65.9134 67.1437 68.3056 70.3372 71.7308 71.9603 72.0385 72.2106 73.4296 76.6942 77.2075 78.7412 80.2282 82.7795 87.1037 88.8058 88.8570 270.6424 687.4499 688.0024 691.2127 693.9577 697.2125 697.2956 889.7185 890.6859 898.5719 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 0.712214 -0.426832 -0.400391 -0.400054 -0.769331 0.520783 0.543777 0.492980 0.487164 0.490175 -0.857380 0.517335 -0.879066 0.519402 0.522402 0.520933 -0.854701 0.492099 -0.853472 0.489238 -0.853693 0.492495 0.493922 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 4.2878 9.4268 9.4004 9.4001 8.7693 0.4792 0.4562 0.5070 0.5128 0.5098 8.8574 0.4827 8.8791 0.4806 0.4776 0.4791 8.8547 0.5079 8.8535 0.5108 8.8537 0.5075 0.5061 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 0.7122 -0.4268 -0.4004 -0.4001 -0.7693 0.5208 0.5438 0.4930 0.4872 0.4902 -0.8574 0.5173 -0.8791 0.5194 0.5224 0.5209 -0.8547 0.4921 -0.8535 0.4892 -0.8537 0.4925 0.4939 3.6417 0.9841 0.9998 0.9966 1.8782 0.7536 0.7190 0.7423 0.7555 0.7482 1.7507 0.7220 1.7273 0.7526 0.7485 0.7513 1.7333 0.7432 1.7351 0.7509 1.7343 0.7430 0.7382 3.6417 0.9841 0.9998 0.9966 1.8782 0.7536 0.7190 0.7423 0.7555 0.7482 1.7507 0.7220 1.7273 0.7526 0.7485 0.7513 1.7333 0.7432 1.7351 0.7509 1.7343 0.7430 0.7382 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.8105 0.9501 0.9414 0.8712 0.1306 0.2414 0.7268 0.6175 0.4708 0.7427 0.7357 0.7402 0.7201 0.5137 0.5214 0.5192 0.2322 0.2340 0.2322 0.7438 0.7386 0.7431 0 1 0 2 0 3 0 4 1 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007579050 -782.101407813959 -1.61751 2.24571 0.62820 -6.94741 4.63972 -2.30769 4.11977 -3.94595 0.17382 2.39798 6.09517 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:.5308,.7227,-.6006;-.5158,-.0026,-1.2535;.1164,2.0508,-.4695;.7477,.1643,.6547;1.7676,.6286,-1.3683;-1.9856,-.0723,-.4091;2.6832,-.4149,-1.2491;2.5684,-3.3614,.671;-2.2543,2.9063,.0099;-1.2661,-.4989,2.5935;3.4081,-1.1898,-1.156;4.2769,-.7741,-1.0465;-2.7944,.0606,.1391;-2.9728,1.0853,.1353;3.208,-1.7353,-.2909;-2.5582,-.2305,1.1097;-3.1448,2.5461,.1026;-3.5892,2.7786,-.7219;2.9011,-2.4913,.9224;2.1504,-2.0535,1.3427;-2.2186,-.6107,2.4872;-2.3682,-1.5568,2.6037;1.6712,.8904,-2.2916; 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 661.3533663210 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 2.003e-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 0.009 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:.5308,.7227,-.6006;-.5158,-.0026,-1.2535;.1164,2.0508,-.4695;.7477,.1643,.6547;1.7676,.6286,-1.3683;-1.9856,-.0723,-.4091;2.6832,-.4149,-1.2491;2.5684,-3.3614,.671;-2.2543,2.9063,.0099;-1.2661,-.4989,2.5935;3.4081,-1.1898,-1.156;4.2769,-.7741,-1.0465;-2.7944,.0606,.1391;-2.9728,1.0853,.1353;3.208,-1.7353,-.2909;-2.5582,-.2305,1.1097;-3.1448,2.5461,.1026;-3.5892,2.7786,-.7219;2.9011,-2.4913,.9224;2.1504,-2.0535,1.3427;-2.2186,-.6107,2.4872;-2.3682,-1.5568,2.6037;1.6712,.8904,-2.2916; 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 1632 GEPOL Volume 1060.6306 GEPOL Surface-area 808.0502 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16308731 661.35336632 -1443.51645363 -2388.05260864 944.53615500 -0.14817512 -1559.39002838 777.22694106 2.00635097 45.999943632900 45.999943632900 91.999887265799 -49.261836856414 -4.186710236847 -53.448547093262 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 -681.9553 -681.6291 -681.5516 -532.0778 -532.0361 -531.2471 -531.2224 -531.2175 -530.6269 -192.1616 -35.6891 -34.4580 -34.2888 -32.4743 -32.4624 -31.1984 -31.1336 -30.9944 -30.3628 -17.9078 -17.6504 -17.6300 -17.5799 -17.3027 -16.7426 -16.7251 -16.7083 -16.1047 -15.3215 -15.1505 -13.9998 -13.8026 -13.1979 -13.1019 -12.9432 -12.7985 -12.6920 -12.5464 -12.2026 -12.0295 -11.5923 -11.3771 -11.1673 -11.0743 -10.9087 -10.4984 2.9392 3.3008 3.7718 4.2475 4.8035 5.5168 5.5996 5.7829 6.1345 7.4806 7.8599 7.9704 8.4038 9.2825 9.6109 9.7889 10.3552 12.2416 12.6300 13.5154 14.8168 20.9759 21.6159 21.7751 22.2200 22.5201 22.7429 23.6753 23.7786 23.9831 24.7489 25.5737 25.6041 25.9588 26.0311 26.4547 26.9822 27.5867 27.8703 27.9732 28.2651 29.6308 30.3145 30.4167 30.6335 31.0222 31.4450 31.6196 31.9259 32.1402 32.4383 32.7503 32.9566 33.0788 33.5171 33.8399 34.3540 34.9353 35.5849 35.7451 36.0611 36.5469 36.9883 37.6848 37.9067 38.3035 39.5055 41.1163 42.3137 44.9239 45.7285 46.0551 46.2488 46.3804 46.5673 46.6566 47.1601 47.2409 47.5148 47.6290 47.6379 47.7136 47.8562 48.2020 48.5622 48.6385 48.8716 48.9153 49.1854 49.4863 49.8444 50.0109 51.4842 52.0810 52.3289 52.7654 53.0901 56.2443 62.2380 64.6106 64.6829 65.0181 65.6818 65.9173 67.1427 68.3317 70.3101 71.6910 71.9768 72.0406 72.2165 73.4157 76.6867 77.1648 78.6732 80.2251 82.7822 87.0943 88.8174 88.8412 270.6214 687.4527 688.0006 691.2093 693.9623 697.2140 697.2874 889.7200 890.6880 898.5669 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 0.712672 -0.426323 -0.401327 -0.399711 -0.769577 0.520886 0.543908 0.492845 0.487023 0.489986 -0.857641 0.517341 -0.878144 0.519302 0.522536 0.520652 -0.854735 0.491954 -0.853456 0.488968 -0.853475 0.492239 0.494077 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 4.2873 9.4263 9.4013 9.3997 8.7696 0.4791 0.4561 0.5072 0.5130 0.5100 8.8576 0.4827 8.8781 0.4807 0.4775 0.4793 8.8547 0.5080 8.8535 0.5110 8.8535 0.5078 0.5059 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 0.7127 -0.4263 -0.4013 -0.3997 -0.7696 0.5209 0.5439 0.4928 0.4870 0.4900 -0.8576 0.5173 -0.8781 0.5193 0.5225 0.5207 -0.8547 0.4920 -0.8535 0.4890 -0.8535 0.4922 0.4941 3.6412 0.9849 0.9984 0.9972 1.8783 0.7535 0.7189 0.7424 0.7556 0.7484 1.7502 0.7221 1.7287 0.7529 0.7483 0.7517 1.7332 0.7433 1.7349 0.7513 1.7346 0.7431 0.7380 3.6412 0.9849 0.9984 0.9972 1.8783 0.7535 0.7189 0.7424 0.7556 0.7484 1.7502 0.7221 1.7287 0.7529 0.7483 0.7517 1.7332 0.7433 1.7349 0.7513 1.7346 0.7431 0.7380 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.8116 0.9489 0.9415 0.8706 0.1304 0.2420 0.7268 0.6176 0.4701 0.7429 0.7358 0.7405 0.7200 0.5137 0.5220 0.5200 0.2320 0.2337 0.2321 0.7439 0.7386 0.7434 0 1 0 2 0 3 0 4 1 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007587777 -782.101451596772 -1.65972 2.27193 0.61221 -6.93912 4.62800 -2.31112 4.07609 -3.94012 0.13597 2.39470 6.08684 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:.5361,.7255,-.5967;-.5048,-.0072,-1.2487;.1131,2.0519,-.4677;.7572,.1714,.6596;1.7738,.6387,-1.3646;-1.9799,-.0737,-.4102;2.677,-.4145,-1.2466;2.5468,-3.3491,.694;-2.2567,2.9071,.0088;-1.2528,-.5059,2.5853;3.3925,-1.1996,-1.1613;4.2691,-.7968,-1.0652;-2.7906,.0589,.1352;-2.9701,1.0824,.134;3.1929,-1.7423,-.2947;-2.5528,-.2298,1.1055;-3.1463,2.5459,.107;-3.5958,2.7723,-.7164;2.8893,-2.4789,.9329;2.1437,-2.0309,1.3519;-2.2058,-.6182,2.4825;-2.3488,-1.5685,2.5768;1.6747,.903,-2.2871; 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 661.7748881033 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 1.996e-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 0.012 sec Total time needed 0.019 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.5361,.7255,-.5967;-.5048,-.0072,-1.2487;.1131,2.0519,-.4677;.7572,.1714,.6596;1.7738,.6387,-1.3646;-1.9799,-.0737,-.4102;2.677,-.4145,-1.2466;2.5468,-3.3491,.694;-2.2567,2.9071,.0088;-1.2528,-.5059,2.5853;3.3925,-1.1996,-1.1613;4.2691,-.7968,-1.0652;-2.7906,.0589,.1352;-2.9701,1.0824,.134;3.1929,-1.7423,-.2947;-2.5528,-.2298,1.1055;-3.1463,2.5459,.107;-3.5958,2.7723,-.7164;2.8893,-2.4789,.9329;2.1437,-2.0309,1.3519;-2.2058,-.6182,2.4825;-2.3488,-1.5685,2.5768;1.6747,.903,-2.2871; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1631 GEPOL Volume 1060.9276 GEPOL Surface-area 807.4753 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16321523 661.77488810 -1443.93810333 -2388.85526467 944.91716134 -0.14849862 -1559.38718655 777.22397133 2.00635498 45.999944672423 45.999944672423 91.999889344847 -49.261178020814 -4.186593671543 -53.447771692357 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 -681.9623 -681.6368 -681.5493 -532.0771 -532.0523 -531.2499 -531.2270 -531.2160 -530.6322 -192.1646 -35.6932 -34.4664 -34.2867 -32.4894 -32.4598 -31.1927 -31.1304 -30.9935 -30.3654 -17.9026 -17.6461 -17.6383 -17.5874 -17.3075 -16.7298 -16.7205 -16.6969 -16.1046 -15.3241 -15.1526 -14.0009 -13.8003 -13.2001 -13.1106 -12.9449 -12.8022 -12.7006 -12.5540 -12.2054 -12.0345 -11.5951 -11.3800 -11.1656 -11.0738 -10.9081 -10.5018 2.9294 3.3018 3.7688 4.2472 4.8011 5.5113 5.5894 5.7853 6.1425 7.4804 7.8640 7.9751 8.3979 9.2758 9.6005 9.7625 10.3714 12.2492 12.6165 13.5056 14.8109 20.9830 21.5936 21.7952 22.2541 22.5369 22.7525 23.6818 23.7676 23.9869 24.7400 25.5674 25.6042 25.9532 26.0253 26.4479 26.9823 27.5881 27.8820 27.9898 28.2533 29.6260 30.3101 30.4138 30.6193 31.0293 31.4326 31.6327 31.9217 32.1318 32.4192 32.7529 32.9403 33.0872 33.5213 33.8275 34.3484 34.9391 35.6367 35.7513 36.0865 36.5486 37.0339 37.7013 37.9409 38.3026 39.4970 41.1015 42.3181 44.9312 45.7238 46.0422 46.2534 46.3732 46.5625 46.6577 47.1613 47.2430 47.5049 47.6304 47.6415 47.7165 47.8574 48.1978 48.5492 48.6363 48.8609 48.9063 49.1611 49.4640 49.8562 49.9996 51.4992 52.0786 52.3534 52.7605 53.1168 56.2433 62.2221 64.5928 64.6786 64.9893 65.7181 65.9291 67.1560 68.3382 70.2919 71.6410 71.9666 72.0289 72.2063 73.3820 76.6736 77.1260 78.5867 80.1977 82.7828 87.1089 88.8200 88.8312 270.6048 687.4485 688.0057 691.1972 693.9575 697.2197 697.2782 889.7257 890.6902 898.5746 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 0.713036 -0.425646 -0.401976 -0.399473 -0.769798 0.521085 0.544230 0.492720 0.486907 0.489775 -0.858095 0.517453 -0.877105 0.519190 0.522518 0.520382 -0.854916 0.491817 -0.853518 0.488600 -0.853434 0.492040 0.494207 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 4.2870 9.4256 9.4020 9.3995 8.7698 0.4789 0.4558 0.5073 0.5131 0.5102 8.8581 0.4825 8.8771 0.4808 0.4775 0.4796 8.8549 0.5082 8.8535 0.5114 8.8534 0.5080 0.5058 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 0.7130 -0.4256 -0.4020 -0.3995 -0.7698 0.5211 0.5442 0.4927 0.4869 0.4898 -0.8581 0.5175 -0.8771 0.5192 0.5225 0.5204 -0.8549 0.4918 -0.8535 0.4886 -0.8534 0.4920 0.4942 3.6408 0.9859 0.9976 0.9977 1.8782 0.7533 0.7184 0.7425 0.7558 0.7487 1.7494 0.7220 1.7302 0.7534 0.7485 0.7521 1.7329 0.7435 1.7349 0.7519 1.7348 0.7432 0.7379 3.6408 0.9859 0.9976 0.9977 1.8782 0.7533 0.7184 0.7425 0.7558 0.7487 1.7494 0.7220 1.7302 0.7534 0.7485 0.7521 1.7329 0.7435 1.7349 0.7519 1.7348 0.7432 0.7379 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.8129 0.9479 0.9412 0.8700 0.1302 0.2425 0.7268 0.6178 0.4690 0.7431 0.7359 0.7406 0.7199 0.5141 0.5227 0.5209 0.2318 0.2334 0.2318 0.7440 0.7385 0.7436 0 1 0 2 0 3 0 4 1 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007600662 -782.101484026764 -1.70871 2.30242 0.59371 -6.96062 4.63408 -2.32654 4.02748 -3.93146 0.09602 2.40302 6.10799 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:.5378,.7287,-.5946;-.5007,-.0069,-1.2467;.112,2.0541,-.4681;.759,.1766,.6627;1.7766,.6429,-1.3609;-1.9778,-.0734,-.4126;2.6745,-.4152,-1.2476;2.5364,-3.3443,.7021;-2.2581,2.9068,.0069;-1.2478,-.5078,2.5821;3.385,-1.2056,-1.164;4.2652,-.8084,-1.0763;-2.7878,.0578,.134;-2.9685,1.0809,.1326;3.1882,-1.7418,-.2928;-2.5489,-.2313,1.1036;-3.1473,2.5447,.1078;-3.5992,2.772,-.7141;2.8837,-2.4749,.9373;2.1418,-2.0211,1.3565;-2.2005,-.6241,2.4797;-2.3397,-1.5752,2.5697;1.6779,.9074,-2.2834; 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 661.9668129365 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 1.996e-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 0.018 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:.5378,.7287,-.5946;-.5007,-.0069,-1.2467;.112,2.0541,-.4681;.759,.1766,.6627;1.7766,.6429,-1.3609;-1.9778,-.0734,-.4126;2.6745,-.4152,-1.2476;2.5364,-3.3443,.7021;-2.2581,2.9068,.0069;-1.2478,-.5078,2.5821;3.385,-1.2056,-1.164;4.2652,-.8084,-1.0763;-2.7878,.0578,.134;-2.9685,1.0809,.1326;3.1882,-1.7418,-.2928;-2.5489,-.2313,1.1036;-3.1473,2.5447,.1078;-3.5992,2.772,-.7141;2.8837,-2.4749,.9373;2.1418,-2.0211,1.3565;-2.2005,-.6241,2.4797;-2.3397,-1.5752,2.5697;1.6779,.9074,-2.2834; 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 1630 GEPOL Volume 1060.9566 GEPOL Surface-area 807.1699 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16326875 661.96681294 -1444.13008169 -2389.22593736 945.09585567 -0.14852859 -1559.38481840 777.22154965 2.00635819 45.999944280824 45.999944280824 91.999888561649 -49.260918537194 -4.186580117346 -53.447498654539 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 -681.9635 -681.6400 -681.5502 -532.0747 -532.0609 -531.2440 -531.2205 -531.2125 -530.6333 -192.1650 -35.6963 -34.4684 -34.2898 -32.4940 -32.4566 -31.1893 -31.1266 -30.9914 -30.3670 -17.9028 -17.6463 -17.6355 -17.5894 -17.3076 -16.7296 -16.7154 -16.6962 -16.1066 -15.3265 -15.1545 -13.9999 -13.7978 -13.2001 -13.1100 -12.9456 -12.8034 -12.7018 -12.5547 -12.2068 -12.0360 -11.5967 -11.3801 -11.1648 -11.0717 -10.9066 -10.5035 2.9271 3.3026 3.7680 4.2472 4.8004 5.5127 5.5887 5.7845 6.1481 7.4797 7.8640 7.9790 8.3985 9.2738 9.5957 9.7603 10.3682 12.2514 12.6168 13.5047 14.8120 20.9796 21.5954 21.7989 22.2622 22.5442 22.7590 23.6819 23.7702 23.9985 24.7398 25.5626 25.6052 25.9523 26.0256 26.4413 26.9806 27.5771 27.8818 27.9882 28.2518 29.6263 30.3068 30.4141 30.6248 31.0272 31.4358 31.6357 31.9126 32.1290 32.4160 32.7494 32.9312 33.0897 33.5197 33.8253 34.3502 34.9449 35.6626 35.7520 36.0994 36.5486 37.0405 37.7053 37.9535 38.3065 39.5046 41.0914 42.3186 44.9341 45.7275 46.0392 46.2549 46.3771 46.5655 46.6613 47.1648 47.2463 47.5068 47.6342 47.6434 47.7191 47.8588 48.1967 48.5500 48.6418 48.8497 48.9112 49.1570 49.4637 49.8518 49.9947 51.5030 52.0757 52.3638 52.7545 53.1290 56.2453 62.2245 64.5912 64.6755 64.9858 65.7383 65.9331 67.1711 68.3522 70.2793 71.6465 71.9679 72.0304 72.2014 73.3737 76.6469 77.1307 78.5743 80.1923 82.7926 87.1136 88.8232 88.8413 270.6127 687.4493 688.0055 691.1998 693.9605 697.2193 697.2762 889.7330 890.6963 898.5816 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 0.712730 -0.425470 -0.401674 -0.399473 -0.769615 0.521103 0.544118 0.492667 0.486848 0.489677 -0.858024 0.517413 -0.877167 0.519240 0.522471 0.520422 -0.854805 0.491725 -0.853486 0.488462 -0.853315 0.491941 0.494212 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 4.2873 9.4255 9.4017 9.3995 8.7696 0.4789 0.4559 0.5073 0.5132 0.5103 8.8580 0.4826 8.8772 0.4808 0.4775 0.4796 8.8548 0.5083 8.8535 0.5115 8.8533 0.5081 0.5058 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 0.7127 -0.4255 -0.4017 -0.3995 -0.7696 0.5211 0.5441 0.4927 0.4868 0.4897 -0.8580 0.5174 -0.8772 0.5192 0.5225 0.5204 -0.8548 0.4917 -0.8535 0.4885 -0.8533 0.4919 0.4942 3.6412 0.9861 0.9979 0.9977 1.8785 0.7533 0.7184 0.7426 0.7558 0.7488 1.7495 0.7220 1.7301 0.7534 0.7486 0.7521 1.7331 0.7435 1.7348 0.7521 1.7349 0.7433 0.7379 3.6412 0.9861 0.9979 0.9977 1.8785 0.7533 0.7184 0.7426 0.7558 0.7488 1.7495 0.7220 1.7301 0.7534 0.7486 0.7521 1.7331 0.7435 1.7348 0.7521 1.7349 0.7433 0.7379 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.8131 0.9482 0.9410 0.8699 0.1302 0.2428 0.7268 0.6178 0.4688 0.7431 0.7360 0.7406 0.7199 0.5144 0.5226 0.5209 0.2318 0.2333 0.2318 0.7441 0.7385 0.7437 0 1 0 2 0 3 0 4 1 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007605041 -782.101504277553 -1.72012 2.31243 0.59231 -6.97843 4.65486 -2.32357 4.00617 -3.92591 0.08026 2.39922 6.09832 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:.54,.7357,-.5911;-.4962,-.0013,-1.2448;.1129,2.0597,-.4684;.7586,.1851,.6675;1.7808,.6484,-1.3537;-1.9734,-.0712,-.4159;2.6699,-.4182,-1.2535;2.5256,-3.337,.7157;-2.2615,2.9055,.0046;-1.2395,-.5122,2.5765;3.3738,-1.2154,-1.1704;4.2568,-.8249,-1.0854;-2.7821,.0563,.133;-2.9654,1.0792,.1321;3.1766,-1.7454,-.2958;-2.5432,-.2366,1.1015;-3.1503,2.5414,.1058;-3.6022,2.7729,-.7151;2.8759,-2.467,.9435;2.1387,-2.0061,1.3627;-2.1916,-.6353,2.4744;-2.3272,-1.5858,2.5664;1.6847,.914,-2.2763; 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 662.2915052350 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 1.998e-02 Time for diagonalization 0.015 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.029 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:.54,.7357,-.5911;-.4962,-.0013,-1.2448;.1129,2.0597,-.4684;.7586,.1851,.6675;1.7808,.6484,-1.3537;-1.9734,-.0712,-.4159;2.6699,-.4182,-1.2535;2.5256,-3.337,.7157;-2.2615,2.9055,.0046;-1.2395,-.5122,2.5765;3.3738,-1.2154,-1.1704;4.2568,-.8249,-1.0854;-2.7821,.0563,.133;-2.9654,1.0792,.1321;3.1766,-1.7454,-.2958;-2.5432,-.2366,1.1015;-3.1503,2.5414,.1058;-3.6022,2.7729,-.7151;2.8759,-2.467,.9435;2.1387,-2.0061,1.3627;-2.1916,-.6353,2.4744;-2.3272,-1.5858,2.5664;1.6847,.914,-2.2763; 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 1630 GEPOL Volume 1060.8673 GEPOL Surface-area 806.6188 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16332571 662.29150524 -1444.45483095 -2389.86319235 945.40836140 -0.14845127 -1559.39057253 777.22724681 2.00635088 45.999943178457 45.999943178457 91.999886356913 -49.261536107497 -4.186664365366 -53.448200472863 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 -681.9630 -681.6391 -681.5588 -532.0800 -532.0522 -531.2410 -531.2201 -531.2163 -530.6364 -192.1634 -35.7019 -34.4694 -34.2989 -32.4890 -32.4620 -31.1906 -31.1249 -30.9917 -30.3709 -17.9063 -17.6517 -17.6318 -17.5875 -17.3045 -16.7397 -16.7198 -16.6967 -16.1120 -15.3312 -15.1586 -14.0012 -13.7999 -13.2029 -13.1079 -12.9478 -12.8051 -12.6990 -12.5526 -12.2100 -12.0372 -11.5997 -11.3797 -11.1667 -11.0717 -10.9063 -10.5076 2.9255 3.3051 3.7670 4.2499 4.8036 5.5165 5.5946 5.7803 6.1604 7.4788 7.8631 7.9839 8.4016 9.2692 9.5987 9.7726 10.3505 12.2544 12.6232 13.5076 14.8185 20.9637 21.6007 21.7995 22.2571 22.5491 22.7655 23.6808 23.7860 24.0132 24.7487 25.5584 25.6019 25.9487 26.0277 26.4342 26.9730 27.5713 27.8746 27.9768 28.2595 29.6273 30.2976 30.4187 30.6415 31.0182 31.4465 31.6359 31.9073 32.1167 32.4180 32.7527 32.9295 33.0952 33.5145 33.8264 34.3506 34.9467 35.6932 35.7516 36.1170 36.5519 37.0480 37.7137 37.9668 38.3225 39.5233 41.0648 42.3190 44.9375 45.7380 46.0417 46.2486 46.3797 46.5731 46.6703 47.1736 47.2497 47.5137 47.6305 47.6403 47.7206 47.8594 48.1977 48.5529 48.6495 48.8376 48.9261 49.1561 49.4749 49.8398 49.9710 51.5039 52.0760 52.3748 52.7490 53.1481 56.2486 62.2328 64.5952 64.6835 64.9902 65.7708 65.9408 67.1940 68.3603 70.2623 71.6879 71.9741 72.0475 72.1997 73.3721 76.6167 77.1862 78.5912 80.1756 82.8139 87.1244 88.8246 88.8707 270.6371 687.4509 688.0002 691.1979 693.9667 697.2093 697.2728 889.7466 890.7114 898.5963 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 0.712035 -0.425416 -0.400659 -0.399559 -0.769164 0.520929 0.543825 0.492653 0.486883 0.489706 -0.857805 0.517330 -0.877381 0.519347 0.522416 0.520588 -0.854779 0.491742 -0.853653 0.488356 -0.853573 0.491990 0.494192 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 4.2880 9.4254 9.4007 9.3996 8.7692 0.4791 0.4562 0.5073 0.5131 0.5103 8.8578 0.4827 8.8774 0.4807 0.4776 0.4794 8.8548 0.5083 8.8537 0.5116 8.8536 0.5080 0.5058 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 0.7120 -0.4254 -0.4007 -0.3996 -0.7692 0.5209 0.5438 0.4927 0.4869 0.4897 -0.8578 0.5173 -0.8774 0.5193 0.5224 0.5206 -0.8548 0.4917 -0.8537 0.4884 -0.8536 0.4920 0.4942 3.6419 0.9861 0.9992 0.9976 1.8793 0.7535 0.7187 0.7426 0.7557 0.7489 1.7499 0.7221 1.7298 0.7532 0.7486 0.7520 1.7331 0.7435 1.7345 0.7523 1.7345 0.7433 0.7379 3.6419 0.9861 0.9992 0.9976 1.8793 0.7535 0.7187 0.7426 0.7557 0.7489 1.7499 0.7221 1.7298 0.7532 0.7486 0.7520 1.7331 0.7435 1.7345 0.7523 1.7345 0.7433 0.7379 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.8128 0.9496 0.9405 0.8699 0.1304 0.2436 0.7268 0.6177 0.4686 0.7431 0.7360 0.7404 0.7200 0.5147 0.5224 0.5208 0.2318 0.2331 0.2316 0.7441 0.7384 0.7436 0 1 0 2 0 3 0 4 1 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007611363 -782.101519161775 -1.73344 2.32315 0.58971 -7.02760 4.70382 -2.32378 3.98229 -3.91122 0.07107 2.39849 6.09648 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:.54,.7357,-.5911;-.4962,-.0013,-1.2448;.1129,2.0597,-.4684;.7586,.1851,.6675;1.7808,.6484,-1.3537;-1.9734,-.0712,-.4159;2.6699,-.4182,-1.2535;2.5256,-3.337,.7157;-2.2615,2.9055,.0046;-1.2395,-.5122,2.5765;3.3738,-1.2154,-1.1704;4.2568,-.8249,-1.0854;-2.7821,.0563,.133;-2.9654,1.0792,.1321;3.1766,-1.7454,-.2958;-2.5432,-.2366,1.1015;-3.1503,2.5414,.1058;-3.6022,2.7729,-.7151;2.8759,-2.467,.9435;2.1387,-2.0061,1.3627;-2.1916,-.6353,2.4744;-2.3272,-1.5858,2.5664;1.6847,.914,-2.2763; 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 662.2915052350 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 1.998e-02 Time for diagonalization 0.009 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 0.020 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.54,.7357,-.5911;-.4962,-.0013,-1.2448;.1129,2.0597,-.4684;.7586,.1851,.6675;1.7808,.6484,-1.3537;-1.9734,-.0712,-.4159;2.6699,-.4182,-1.2535;2.5256,-3.337,.7157;-2.2615,2.9055,.0046;-1.2395,-.5122,2.5765;3.3738,-1.2154,-1.1704;4.2568,-.8249,-1.0854;-2.7821,.0563,.133;-2.9654,1.0792,.1321;3.1766,-1.7454,-.2958;-2.5432,-.2366,1.1015;-3.1503,2.5414,.1058;-3.6022,2.7729,-.7151;2.8759,-2.467,.9435;2.1387,-2.0061,1.3627;-2.1916,-.6353,2.4744;-2.3272,-1.5858,2.5664;1.6847,.914,-2.2763; 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 1630 GEPOL Volume 1060.8673 GEPOL Surface-area 806.6188 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16331177 662.29150524 -1444.45481700 -2389.86258791 945.40777091 -0.14845128 -1559.38967528 777.22636352 2.00635201 45.999943179426 45.999943179426 91.999886358853 -49.261511659159 -4.186663538829 -53.448175197988 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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36.5517 37.0479 37.7135 37.9667 38.3223 39.5231 41.0642 42.3190 44.9372 45.7379 46.0417 46.2487 46.3799 46.5730 46.6702 47.1740 47.2503 47.5139 47.6308 47.6414 47.7206 47.8597 48.1978 48.5534 48.6488 48.8373 48.9259 49.1563 49.4749 49.8398 49.9709 51.5033 52.0759 52.3750 52.7488 53.1482 56.2482 62.2320 64.5955 64.6839 64.9910 65.7702 65.9403 67.1935 68.3607 70.2618 71.6879 71.9748 72.0480 72.2001 73.3716 76.6169 77.1862 78.5911 80.1752 82.8133 87.1241 88.8241 88.8706 270.6366 687.4522 688.0008 691.1997 693.9659 697.2094 697.2728 889.7466 890.7122 898.5967 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 0.712038 -0.425416 -0.400610 -0.399566 -0.769180 0.520937 0.543787 0.492638 0.486873 0.489671 -0.857768 0.517337 -0.877414 0.519353 0.522375 0.520586 -0.854791 0.491755 -0.853645 0.488369 -0.853505 0.491976 0.494201 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 4.2880 9.4254 9.4006 9.3996 8.7692 0.4791 0.4562 0.5074 0.5131 0.5103 8.8578 0.4827 8.8774 0.4806 0.4776 0.4794 8.8548 0.5082 8.8536 0.5116 8.8535 0.5080 0.5058 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 0.7120 -0.4254 -0.4006 -0.3996 -0.7692 0.5209 0.5438 0.4926 0.4869 0.4897 -0.8578 0.5173 -0.8774 0.5194 0.5224 0.5206 -0.8548 0.4918 -0.8536 0.4884 -0.8535 0.4920 0.4942 3.6419 0.9861 0.9993 0.9976 1.8793 0.7535 0.7188 0.7426 0.7557 0.7490 1.7499 0.7221 1.7297 0.7532 0.7487 0.7520 1.7331 0.7435 1.7345 0.7523 1.7345 0.7433 0.7378 3.6419 0.9861 0.9993 0.9976 1.8793 0.7535 0.7188 0.7426 0.7557 0.7490 1.7499 0.7221 1.7297 0.7532 0.7487 0.7520 1.7331 0.7435 1.7345 0.7523 1.7345 0.7433 0.7378 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8128 0.9497 0.9405 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