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:.1504,-.4536,-.6999;-.8202,.2985,-1.4292;.7746,.3935,.206;-.5158,-1.4797,-.0228;1.15,-.9685,-1.6306;-2.1685,.8706,-.5942;2.4565,-1.2579,-1.2734;3.2222,.3671,1.2484;-3.2243,3.5941,1.5622;-3.7386,-1.2598,1.5529;3.4695,-1.4697,-1.0098;4.0405,-1.1498,-1.7248;-2.9381,1.1268,-.0329;-2.7399,2.0543,.3914;3.7086,-.9332,-.1512;-3.0082,.4153,.7205;-2.4688,3.3641,1.0075;-2.4645,4.0331,.3116;4.0011,-.1747,1.0695;4.0436,-.7936,1.809;-3.063,-.6102,1.7831;-2.2287,-1.091,1.7131;.809,-1.6519,-2.2199; 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 650.3865680351 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 1.993e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 sec Total time needed 0.022 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.1504,-.4536,-.6999;-.8202,.2985,-1.4292;.7746,.3935,.206;-.5158,-1.4797,-.0228;1.15,-.9685,-1.6306;-2.1685,.8706,-.5942;2.4565,-1.2579,-1.2734;3.2222,.3671,1.2484;-3.2243,3.5941,1.5622;-3.7386,-1.2598,1.5529;3.4695,-1.4697,-1.0098;4.0405,-1.1498,-1.7248;-2.9381,1.1268,-.0329;-2.7399,2.0543,.3914;3.7086,-.9332,-.1512;-3.0082,.4153,.7205;-2.4688,3.3641,1.0075;-2.4645,4.0331,.3116;4.0011,-.1747,1.0695;4.0436,-.7936,1.809;-3.063,-.6102,1.7831;-2.2287,-1.091,1.7131;.809,-1.6519,-2.2199; 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 1060.9512 GEPOL Surface-area 807.6383 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16270329 650.38656804 -1432.54927133 -2367.13340102 934.58412969 -0.14273011 -1559.39787049 777.23516720 2.00633983 45.999958398617 45.999958398617 91.999916797233 -49.263292829847 -4.186973278396 -53.450266108243 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 -681.9537 -681.6169 -681.6053 -532.0575 -532.0216 -531.2331 -531.2064 -531.1973 -530.6406 -192.1666 -35.7165 -34.4697 -34.3238 -32.4531 -32.4382 -31.1756 -31.1149 -30.9774 -30.3789 -17.9880 -17.6455 -17.6268 -17.5786 -17.2886 -16.7222 -16.6973 -16.6772 -16.0992 -15.3485 -15.1701 -14.0096 -13.8053 -13.2217 -13.0751 -12.9426 -12.8643 -12.6384 -12.4293 -12.2394 -12.0266 -11.6098 -11.3778 -11.1925 -11.0555 -10.9006 -10.5149 3.0710 3.2845 3.8100 4.2251 4.7953 5.5068 5.7509 5.8327 5.9760 7.5281 7.7445 7.8711 8.4558 9.2871 9.7126 9.8523 10.2976 12.2758 12.7249 13.3809 14.8654 20.5583 21.5839 22.2224 22.5120 22.6357 22.9167 23.7765 24.0469 24.3172 24.8107 25.1152 25.5423 25.9227 26.0678 26.2929 26.4931 27.3582 27.5151 28.3737 28.7816 29.6937 30.0134 30.4491 30.9818 31.0488 31.5585 31.5873 31.7466 32.1330 32.3597 32.5688 32.6692 33.1668 33.6001 33.8439 34.2295 34.5946 35.0215 35.3996 35.9606 36.5931 37.2262 37.4319 37.8533 38.6924 39.7930 41.1252 42.5861 44.8928 45.6797 46.1093 46.2759 46.3580 46.5534 46.7700 47.1632 47.3140 47.4834 47.6337 47.6636 47.6915 47.9687 48.3324 48.5819 48.6018 48.9152 48.9652 49.2595 49.5231 50.0552 50.1803 51.4339 51.7730 52.2226 52.7159 53.1790 56.1584 62.1390 64.6475 64.6638 64.9606 65.4214 66.5822 66.8262 68.4673 70.2801 71.8617 71.9359 72.0139 72.5624 73.4186 76.5832 77.3817 78.5796 80.3985 82.6305 87.1631 88.7586 88.9294 270.5777 687.5061 688.0153 691.2055 693.9427 697.1837 697.4850 889.8578 890.4630 898.4517 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 0.714532 -0.422918 -0.396147 -0.404376 -0.772116 0.524256 0.545379 0.488018 0.491558 0.491214 -0.858655 0.517110 -0.883545 0.520696 0.521862 0.520017 -0.852608 0.491802 -0.853697 0.492422 -0.856637 0.487136 0.494700 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2855 9.4229 9.3961 9.4044 8.7721 0.4757 0.4546 0.5120 0.5084 0.5088 8.8587 0.4829 8.8835 0.4793 0.4781 0.4800 8.8526 0.5082 8.8537 0.5076 8.8566 0.5129 0.5053 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 0.7145 -0.4229 -0.3961 -0.4044 -0.7721 0.5243 0.5454 0.4880 0.4916 0.4912 -0.8587 0.5171 -0.8835 0.5207 0.5219 0.5200 -0.8526 0.4918 -0.8537 0.4924 -0.8566 0.4871 0.4947 3.6377 0.9850 1.0026 0.9993 1.8750 0.7500 0.7159 0.7529 0.7435 0.7442 1.7482 0.7224 1.7190 0.7526 0.7492 0.7528 1.7357 0.7433 1.7344 0.7428 1.7309 0.7570 0.7376 3.6377 0.9850 1.0026 0.9993 1.8750 0.7500 0.7159 0.7529 0.7435 0.7442 1.7482 0.7224 1.7190 0.7526 0.7492 0.7528 1.7357 0.7433 1.7344 0.7428 1.7309 0.7570 0.7376 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8123 0.9551 0.9402 0.8645 0.1334 0.2440 0.7268 0.6106 0.4652 0.7384 0.7439 0.7447 0.7202 0.5161 0.5205 0.5220 0.2321 0.2324 0.2314 0.7437 0.7434 0.7327 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 -0.007340647 -782.100869553914 -0.41131 0.19116 -0.22015 3.91148 -3.27145 0.64002 5.27882 -4.51079 0.76803 1.02370 2.60205 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:.1499,-.4535,-.7005;-.8207,.2975,-1.4311;.7742,.3953,.2038;-.5164,-1.4781,-.0215;1.1497,-.97,-1.6303;-2.1697,.8695,-.5959;2.4566,-1.259,-1.2732;3.2216,.3679,1.2462;-3.2213,3.5955,1.5649;-3.7407,-1.2571,1.5532;3.4702,-1.4691,-1.0108;4.04,-1.1434,-1.7242;-2.938,1.127,-.0334;-2.7359,2.0521,.3939;3.7083,-.9376,-.1487;-3.0102,.4132,.7178;-2.4681,3.3633,1.0078;-2.4628,4.0333,.3128;4.0009,-.1738,1.0689;4.0437,-.7905,1.8102;-3.0628,-.61,1.7829;-2.2303,-1.0936,1.7117;.8089,-1.655,-2.2178; 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 650.3892662012 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 1.994e-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 0.018 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:.1499,-.4535,-.7005;-.8207,.2975,-1.4311;.7742,.3953,.2038;-.5164,-1.4781,-.0215;1.1497,-.97,-1.6303;-2.1697,.8695,-.5959;2.4566,-1.259,-1.2732;3.2216,.3679,1.2462;-3.2213,3.5955,1.5649;-3.7407,-1.2571,1.5532;3.4702,-1.4691,-1.0108;4.04,-1.1434,-1.7242;-2.938,1.127,-.0334;-2.7359,2.0521,.3939;3.7083,-.9376,-.1487;-3.0102,.4132,.7178;-2.4681,3.3633,1.0078;-2.4628,4.0333,.3128;4.0009,-.1738,1.0689;4.0437,-.7905,1.8102;-3.0628,-.61,1.7829;-2.2303,-1.0936,1.7117;.8089,-1.655,-2.2178; 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 1060.9439 GEPOL Surface-area 807.4784 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16270180 650.38926620 -1432.55196801 -2367.13908789 934.58711988 -0.14265523 -1559.39780954 777.23510773 2.00633990 45.999958197304 45.999958197304 91.999916394608 -49.263240270381 -4.186962238133 -53.450202508513 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 -681.9514 -681.6178 -681.6045 -532.0624 -532.0227 -531.2310 -531.2062 -531.1980 -530.6433 -192.1671 -35.7161 -34.4687 -34.3243 -32.4538 -32.4384 -31.1754 -31.1152 -30.9776 -30.3801 -17.9879 -17.6472 -17.6273 -17.5785 -17.2890 -16.7222 -16.6983 -16.6768 -16.0998 -15.3485 -15.1701 -14.0113 -13.8069 -13.2221 -13.0743 -12.9426 -12.8639 -12.6378 -12.4292 -12.2389 -12.0264 -11.6096 -11.3782 -11.1921 -11.0557 -10.9007 -10.5163 3.0712 3.2845 3.8103 4.2257 4.7953 5.5057 5.7509 5.8333 5.9757 7.5281 7.7426 7.8706 8.4557 9.2834 9.7130 9.8472 10.2950 12.2752 12.7226 13.3822 14.8645 20.5629 21.5819 22.2177 22.5011 22.6373 22.9174 23.7764 24.0380 24.3165 24.8026 25.1153 25.5461 25.9245 26.0671 26.2982 26.5003 27.3656 27.5228 28.3739 28.7732 29.6948 30.0118 30.4480 30.9818 31.0471 31.5595 31.5870 31.7497 32.1309 32.3564 32.5785 32.6710 33.1675 33.5992 33.8446 34.2254 34.5959 35.0181 35.3883 35.9579 36.5967 37.2318 37.4392 37.8582 38.6876 39.8013 41.1173 42.5856 44.8912 45.6812 46.1075 46.2732 46.3580 46.5511 46.7701 47.1652 47.3140 47.4841 47.6317 47.6623 47.6937 47.9683 48.3295 48.5838 48.6018 48.9164 48.9683 49.2605 49.5237 50.0548 50.1768 51.4348 51.7725 52.2198 52.7170 53.1663 56.1554 62.1377 64.6503 64.6690 64.9627 65.4169 66.5818 66.8304 68.4431 70.2779 71.8565 71.9300 72.0172 72.5687 73.4191 76.5896 77.3678 78.5843 80.3847 82.6289 87.1598 88.7600 88.9303 270.5769 687.5026 688.0164 691.2022 693.9392 697.1744 697.4766 889.8574 890.4630 898.4503 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 0.714539 -0.422973 -0.396133 -0.404328 -0.772137 0.524248 0.545391 0.487981 0.491563 0.491174 -0.858650 0.517154 -0.883488 0.520755 0.521845 0.519990 -0.852671 0.491821 -0.853694 0.492419 -0.856627 0.487122 0.494699 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2855 9.4230 9.3961 9.4043 8.7721 0.4758 0.4546 0.5120 0.5084 0.5088 8.8586 0.4828 8.8835 0.4792 0.4782 0.4800 8.8527 0.5082 8.8537 0.5076 8.8566 0.5129 0.5053 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 0.7145 -0.4230 -0.3961 -0.4043 -0.7721 0.5242 0.5454 0.4880 0.4916 0.4912 -0.8586 0.5172 -0.8835 0.5208 0.5218 0.5200 -0.8527 0.4918 -0.8537 0.4924 -0.8566 0.4871 0.4947 3.6377 0.9849 1.0026 0.9994 1.8750 0.7500 0.7159 0.7530 0.7435 0.7442 1.7482 0.7223 1.7191 0.7525 0.7493 0.7528 1.7355 0.7433 1.7344 0.7428 1.7310 0.7570 0.7376 3.6377 0.9849 1.0026 0.9994 1.8750 0.7500 0.7159 0.7530 0.7435 0.7442 1.7482 0.7223 1.7191 0.7525 0.7493 0.7528 1.7355 0.7433 1.7344 0.7428 1.7310 0.7570 0.7376 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8123 0.9551 0.9402 0.8645 0.1333 0.2440 0.7268 0.6106 0.4652 0.7384 0.7439 0.7447 0.7202 0.5161 0.5206 0.5220 0.2320 0.2324 0.2314 0.7437 0.7434 0.7327 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 -0.007340587 -782.100867007792 -0.40861 0.18790 -0.22071 3.90495 -3.26873 0.63623 5.29082 -4.51347 0.77735 1.02848 2.61419 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:.1497,-.4538,-.7008;-.8206,.2973,-1.4318;.7738,.395,.2036;-.517,-1.4782,-.0219;1.1496,-.9708,-1.6302;-2.1687,.8693,-.5948;2.4565,-1.2601,-1.2732;3.2222,.369,1.2474;-3.2187,3.5955,1.566;-3.741,-1.2574,1.551;3.4703,-1.4681,-1.0095;4.0396,-1.1458,-1.7247;-2.9384,1.1259,-.0337;-2.7402,2.0531,.3909;3.708,-.9316,-.1506;-3.0091,.4145,.7199;-2.4669,3.3618,1.0077;-2.4601,4.0332,.314;4.0012,-.1727,1.0698;4.0427,-.7914,1.8096;-3.0635,-.6107,1.783;-2.2308,-1.094,1.7121;.8089,-1.6561,-2.2172; 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 650.3916326413 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 1.995e-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 0.011 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:.1497,-.4538,-.7008;-.8206,.2973,-1.4318;.7738,.395,.2036;-.517,-1.4782,-.0219;1.1496,-.9708,-1.6302;-2.1687,.8693,-.5948;2.4565,-1.2601,-1.2732;3.2222,.369,1.2474;-3.2187,3.5955,1.566;-3.741,-1.2574,1.551;3.4703,-1.4681,-1.0095;4.0396,-1.1458,-1.7247;-2.9384,1.1259,-.0337;-2.7402,2.0531,.3909;3.708,-.9316,-.1506;-3.0091,.4145,.7199;-2.4669,3.3618,1.0077;-2.4601,4.0332,.314;4.0012,-.1727,1.0698;4.0427,-.7914,1.8096;-3.0635,-.6107,1.783;-2.2308,-1.094,1.7121;.8089,-1.6561,-2.2172; 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 1648 GEPOL Volume 1061.0795 GEPOL Surface-area 807.6441 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -782.16268047 650.39163264 -1432.55431311 -2367.14448076 934.59016766 -0.14270842 -1559.39772352 777.23504305 2.00633996 45.999958594579 45.999958594579 91.999917189158 -49.263334063193 -4.186966323444 -53.450300386637 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 -681.9529 -681.6162 -681.6052 -532.0568 -532.0219 -531.2340 -531.2021 -531.1987 -530.6409 -192.1669 -35.7161 -34.4684 -34.3244 -32.4535 -32.4381 -31.1750 -31.1161 -30.9771 -30.3791 -17.9874 -17.6470 -17.6270 -17.5776 -17.2886 -16.7230 -16.6986 -16.6757 -16.0994 -15.3483 -15.1698 -14.0107 -13.8056 -13.2222 -13.0735 -12.9430 -12.8642 -12.6392 -12.4272 -12.2389 -12.0259 -11.6095 -11.3775 -11.1915 -11.0561 -10.9009 -10.5156 3.0714 3.2847 3.8105 4.2253 4.7955 5.5059 5.7515 5.8334 5.9761 7.5284 7.7423 7.8700 8.4538 9.2877 9.7133 9.8553 10.2908 12.2756 12.7233 13.3805 14.8659 20.5602 21.5890 22.2224 22.4981 22.6378 22.9168 23.7766 24.0446 24.3185 24.8088 25.1138 25.5451 25.9249 26.0682 26.2958 26.4973 27.3622 27.5164 28.3741 28.7773 29.6960 30.0151 30.4490 30.9856 31.0505 31.5551 31.5899 31.7473 32.1317 32.3595 32.5712 32.6707 33.1688 33.5999 33.8466 34.2302 34.5950 35.0180 35.3912 35.9581 36.5941 37.2283 37.4310 37.8524 38.6884 39.7997 41.1169 42.5856 44.8898 45.6817 46.1072 46.2756 46.3574 46.5518 46.7690 47.1634 47.3138 47.4831 47.6322 47.6629 47.6941 47.9684 48.3345 48.5842 48.6055 48.9175 48.9652 49.2610 49.5234 50.0504 50.1800 51.4349 51.7688 52.2242 52.7149 53.1789 56.1572 62.1365 64.6519 64.6662 64.9652 65.4173 66.5804 66.8336 68.4589 70.2790 71.8578 71.9328 72.0161 72.5595 73.4206 76.5867 77.3755 78.5851 80.3863 82.6303 87.1629 88.7596 88.9298 270.5766 687.5065 688.0130 691.2060 693.9458 697.1792 697.4814 889.8557 890.4637 898.4517 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 0.714535 -0.423025 -0.396130 -0.404309 -0.772128 0.524312 0.545344 0.488004 0.491546 0.491189 -0.858596 0.517119 -0.883533 0.520781 0.521869 0.519990 -0.852695 0.491800 -0.853684 0.492423 -0.856602 0.487106 0.494683 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2855 9.4230 9.3961 9.4043 8.7721 0.4757 0.4547 0.5120 0.5085 0.5088 8.8586 0.4829 8.8835 0.4792 0.4781 0.4800 8.8527 0.5082 8.8537 0.5076 8.8566 0.5129 0.5053 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 0.7145 -0.4230 -0.3961 -0.4043 -0.7721 0.5243 0.5453 0.4880 0.4915 0.4912 -0.8586 0.5171 -0.8835 0.5208 0.5219 0.5200 -0.8527 0.4918 -0.8537 0.4924 -0.8566 0.4871 0.4947 3.6377 0.9848 1.0026 0.9994 1.8750 0.7499 0.7159 0.7529 0.7435 0.7442 1.7483 0.7224 1.7190 0.7525 0.7492 0.7528 1.7354 0.7433 1.7344 0.7428 1.7310 0.7571 0.7376 3.6377 0.9848 1.0026 0.9994 1.8750 0.7499 0.7159 0.7529 0.7435 0.7442 1.7483 0.7224 1.7190 0.7525 0.7492 0.7528 1.7354 0.7433 1.7344 0.7428 1.7310 0.7571 0.7376 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8122 0.9552 0.9402 0.8645 0.1334 0.2440 0.7268 0.6105 0.4653 0.7384 0.7439 0.7447 0.7202 0.5160 0.5206 0.5219 0.2319 0.2324 0.2314 0.7437 0.7434 0.7327 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 -0.007340214 -782.100850395281 -0.40565 0.18599 -0.21966 3.91072 -3.26798 0.64275 5.29179 -4.51703 0.77476 1.03035 2.61895 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:.1492,-.4541,-.701;-.8211,.2972,-1.4319;.7729,.3945,.2039;-.5174,-1.479,-.0228;1.1492,-.9706,-1.6304;-2.1701,.869,-.5959;2.4563,-1.2579,-1.2721;3.2219,.3693,1.2471;-3.2188,3.594,1.5647;-3.7416,-1.2586,1.5518;3.4697,-1.4681,-1.0096;4.0391,-1.1455,-1.7247;-2.9381,1.1269,-.0331;-2.7364,2.0529,.3927;3.7086,-.9327,-.1504;-3.0092,.4146,.7195;-2.4648,3.3624,1.0087;-2.4598,4.0318,.3132;4.0011,-.1725,1.0695;4.0437,-.7899,1.8103;-3.0647,-.6107,1.7824;-2.2314,-1.0931,1.7118;.809,-1.6563,-2.2174; 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 650.3922647819 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 1.993e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.015 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.1492,-.4541,-.701;-.8211,.2972,-1.4319;.7729,.3945,.2039;-.5174,-1.479,-.0228;1.1492,-.9706,-1.6304;-2.1701,.869,-.5959;2.4563,-1.2579,-1.2721;3.2219,.3693,1.2471;-3.2188,3.594,1.5647;-3.7416,-1.2586,1.5518;3.4697,-1.4681,-1.0096;4.0391,-1.1455,-1.7247;-2.9381,1.1269,-.0331;-2.7364,2.0529,.3927;3.7086,-.9327,-.1504;-3.0092,.4146,.7195;-2.4648,3.3624,1.0087;-2.4598,4.0318,.3132;4.0011,-.1725,1.0695;4.0437,-.7899,1.8103;-3.0647,-.6107,1.7824;-2.2314,-1.0931,1.7118;.809,-1.6563,-2.2174; 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 1060.9947 GEPOL Surface-area 807.6213 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16270341 650.39226478 -1432.55496820 -2367.14388056 934.58891236 -0.14273114 -1559.39806136 777.23535794 2.00633958 45.999958356381 45.999958356381 91.999916712761 -49.263294735413 -4.186963450261 -53.450258185673 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 -681.9512 -681.6177 -681.6038 -532.0626 -532.0240 -531.2295 -531.2091 -531.1962 -530.6413 -192.1664 -35.7157 -34.4681 -34.3243 -32.4556 -32.4396 -31.1763 -31.1141 -30.9781 -30.3785 -17.9875 -17.6465 -17.6280 -17.5791 -17.2894 -16.7213 -16.6976 -16.6786 -16.0988 -15.3482 -15.1698 -14.0103 -13.8059 -13.2216 -13.0752 -12.9422 -12.8641 -12.6396 -12.4304 -12.2386 -12.0264 -11.6093 -11.3779 -11.1930 -11.0547 -10.9009 -10.5149 3.0710 3.2843 3.8104 4.2252 4.7951 5.5056 5.7508 5.8330 5.9761 7.5278 7.7428 7.8702 8.4564 9.2855 9.7115 9.8481 10.2985 12.2767 12.7216 13.3839 14.8660 20.5612 21.5838 22.2197 22.5041 22.6363 22.9170 23.7793 24.0426 24.3176 24.8079 25.1151 25.5441 25.9242 26.0683 26.2953 26.4982 27.3608 27.5175 28.3740 28.7780 29.6957 30.0120 30.4484 30.9827 31.0486 31.5603 31.5871 31.7498 32.1332 32.3590 32.5719 32.6704 33.1680 33.5984 33.8445 34.2269 34.5945 35.0177 35.3972 35.9604 36.5940 37.2285 37.4301 37.8539 38.6854 39.7952 41.1153 42.5848 44.8934 45.6797 46.1066 46.2741 46.3569 46.5499 46.7679 47.1637 47.3141 47.4838 47.6339 47.6644 47.6911 47.9680 48.3297 48.5861 48.6019 48.9168 48.9662 49.2597 49.5260 50.0550 50.1772 51.4339 51.7748 52.2232 52.7151 53.1689 56.1577 62.1378 64.6490 64.6663 64.9612 65.4164 66.5797 66.8350 68.4565 70.2802 71.8598 71.9346 72.0156 72.5587 73.4201 76.5858 77.3704 78.5807 80.3868 82.6292 87.1627 88.7580 88.9316 270.5771 687.5029 688.0163 691.2047 693.9404 697.1797 697.4814 889.8574 890.4628 898.4528 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 0.714500 -0.423019 -0.396157 -0.404294 -0.772158 0.524265 0.545383 0.488002 0.491572 0.491199 -0.858609 0.517138 -0.883494 0.520763 0.521856 0.519997 -0.852693 0.491820 -0.853667 0.492404 -0.856592 0.487099 0.494687 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2855 9.4230 9.3962 9.4043 8.7722 0.4757 0.4546 0.5120 0.5084 0.5088 8.8586 0.4829 8.8835 0.4792 0.4781 0.4800 8.8527 0.5082 8.8537 0.5076 8.8566 0.5129 0.5053 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 0.7145 -0.4230 -0.3962 -0.4043 -0.7722 0.5243 0.5454 0.4880 0.4916 0.4912 -0.8586 0.5171 -0.8835 0.5208 0.5219 0.5200 -0.8527 0.4918 -0.8537 0.4924 -0.8566 0.4871 0.4947 3.6378 0.9848 1.0026 0.9994 1.8750 0.7500 0.7159 0.7529 0.7435 0.7442 1.7483 0.7223 1.7191 0.7525 0.7493 0.7528 1.7355 0.7433 1.7344 0.7428 1.7310 0.7570 0.7376 3.6378 0.9848 1.0026 0.9994 1.8750 0.7500 0.7159 0.7529 0.7435 0.7442 1.7483 0.7223 1.7191 0.7525 0.7493 0.7528 1.7355 0.7433 1.7344 0.7428 1.7310 0.7570 0.7376 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8122 0.9551 0.9402 0.8645 0.1333 0.2440 0.7268 0.6106 0.4653 0.7384 0.7439 0.7447 0.7202 0.5161 0.5206 0.5220 0.2320 0.2324 0.2314 0.7437 0.7434 0.7327 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 -0.007340516 -782.100873881189 -0.40043 0.18266 -0.21777 3.91162 -3.27186 0.63976 5.29321 -4.51833 0.77488 1.02819 2.61344 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:.1487,-.4544,-.7014;-.8215,.2959,-1.4334;.7725,.3956,.2022;-.5179,-1.4783,-.0217;1.1488,-.9722,-1.6301;-2.1696,.8688,-.596;2.4563,-1.2583,-1.2719;3.2216,.3709,1.2461;-3.2143,3.594,1.5672;-3.7442,-1.2571,1.552;3.4702,-1.4671,-1.01;4.0387,-1.1414,-1.7244;-2.9382,1.1263,-.0339;-2.7377,2.0525,.3918;3.7083,-.9335,-.1494;-3.0095,.4141,.7189;-2.4624,3.3605,1.0089;-2.4562,4.0313,.3148;4.0007,-.1712,1.0693;4.0432,-.7875,1.8109;-3.0654,-.6109,1.782;-2.2334,-1.0953,1.7103;.8087,-1.6593,-2.2156; 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 650.4118454492 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 1.994e-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;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:.1487,-.4544,-.7014;-.8215,.2959,-1.4334;.7725,.3956,.2022;-.5179,-1.4783,-.0217;1.1488,-.9722,-1.6301;-2.1696,.8688,-.596;2.4563,-1.2583,-1.2719;3.2216,.3709,1.2461;-3.2143,3.594,1.5672;-3.7442,-1.2571,1.552;3.4702,-1.4671,-1.01;4.0387,-1.1414,-1.7244;-2.9382,1.1263,-.0339;-2.7377,2.0525,.3918;3.7083,-.9335,-.1494;-3.0095,.4141,.7189;-2.4624,3.3605,1.0089;-2.4562,4.0313,.3148;4.0007,-.1712,1.0693;4.0432,-.7875,1.8109;-3.0654,-.6109,1.782;-2.2334,-1.0953,1.7103;.8087,-1.6593,-2.2156; 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 1647 GEPOL Volume 1061.0202 GEPOL Surface-area 807.5377 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16269033 650.41184545 -1432.57453578 -2367.18532063 934.61078485 -0.14271444 -1559.39765141 777.23496108 2.00634008 45.999958120472 45.999958120472 91.999916240943 -49.263295268751 -4.186960091783 -53.450255360534 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 -681.9511 -681.6163 -681.6062 -532.0602 -532.0221 -531.2332 -531.2024 -531.1984 -530.6409 -192.1662 -35.7157 -34.4675 -34.3250 -32.4549 -32.4387 -31.1753 -31.1152 -30.9773 -30.3782 -17.9867 -17.6461 -17.6264 -17.5787 -17.2892 -16.7222 -16.6982 -16.6769 -16.0990 -15.3482 -15.1697 -14.0109 -13.8069 -13.2221 -13.0736 -12.9425 -12.8639 -12.6390 -12.4284 -12.2386 -12.0259 -11.6095 -11.3776 -11.1919 -11.0556 -10.9009 -10.5149 3.0711 3.2842 3.8108 4.2252 4.7950 5.5053 5.7513 5.8324 5.9767 7.5288 7.7413 7.8697 8.4551 9.2837 9.7123 9.8528 10.2972 12.2774 12.7204 13.3842 14.8663 20.5613 21.5834 22.2221 22.4974 22.6373 22.9168 23.7810 24.0403 24.3187 24.8080 25.1145 25.5465 25.9241 26.0670 26.2961 26.5017 27.3621 27.5205 28.3736 28.7781 29.6968 30.0104 30.4479 30.9831 31.0494 31.5580 31.5886 31.7504 32.1337 32.3590 32.5769 32.6709 33.1697 33.5978 33.8463 34.2269 34.5931 35.0153 35.3916 35.9588 36.5952 37.2296 37.4325 37.8549 38.6821 39.7981 41.1118 42.5833 44.8927 45.6798 46.1057 46.2750 46.3572 46.5488 46.7674 47.1641 47.3137 47.4828 47.6327 47.6632 47.6928 47.9683 48.3324 48.5881 48.6063 48.9181 48.9675 49.2626 49.5249 50.0535 50.1766 51.4348 51.7737 52.2235 52.7147 53.1731 56.1580 62.1368 64.6518 64.6673 64.9649 65.4140 66.5782 66.8388 68.4461 70.2828 71.8584 71.9328 72.0149 72.5565 73.4204 76.5884 77.3705 78.5863 80.3799 82.6285 87.1643 88.7577 88.9323 270.5767 687.5060 688.0149 691.2083 693.9389 697.1792 697.4824 889.8556 890.4631 898.4529 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 0.714491 -0.423044 -0.396172 -0.404267 -0.772179 0.524292 0.545389 0.488001 0.491553 0.491191 -0.858552 0.517152 -0.883509 0.520777 0.521845 0.520001 -0.852646 0.491803 -0.853706 0.492418 -0.856620 0.487103 0.494681 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2855 9.4230 9.3962 9.4043 8.7722 0.4757 0.4546 0.5120 0.5084 0.5088 8.8586 0.4828 8.8835 0.4792 0.4782 0.4800 8.8526 0.5082 8.8537 0.5076 8.8566 0.5129 0.5053 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 0.7145 -0.4230 -0.3962 -0.4043 -0.7722 0.5243 0.5454 0.4880 0.4916 0.4912 -0.8586 0.5172 -0.8835 0.5208 0.5218 0.5200 -0.8526 0.4918 -0.8537 0.4924 -0.8566 0.4871 0.4947 3.6378 0.9848 1.0026 0.9995 1.8749 0.7499 0.7159 0.7529 0.7435 0.7442 1.7484 0.7223 1.7191 0.7525 0.7493 0.7528 1.7355 0.7433 1.7344 0.7428 1.7310 0.7571 0.7376 3.6378 0.9848 1.0026 0.9995 1.8749 0.7499 0.7159 0.7529 0.7435 0.7442 1.7484 0.7223 1.7191 0.7525 0.7493 0.7528 1.7355 0.7433 1.7344 0.7428 1.7310 0.7571 0.7376 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8122 0.9551 0.9403 0.8645 0.1333 0.2439 0.7268 0.6106 0.4653 0.7384 0.7439 0.7447 0.7202 0.5162 0.5205 0.5219 0.2320 0.2324 0.2314 0.7437 0.7434 0.7327 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 -0.007340490 -782.100857594293 -0.39752 0.17942 -0.21811 3.91417 -3.27010 0.64407 5.30239 -4.52010 0.78229 1.03652 2.63462 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:.1481,-.4549,-.7017;-.8215,.2954,-1.4345;.7718,.3954,.2016;-.5195,-1.4779,-.0216;1.1484,-.974,-1.6295;-2.1709,.8674,-.5975;2.4563,-1.2606,-1.2725;3.2214,.3733,1.2466;-3.2099,3.5942,1.5691;-3.7462,-1.2564,1.5505;3.4707,-1.4652,-1.0091;4.0384,-1.1407,-1.7246;-2.9382,1.1263,-.0343;-2.7337,2.0507,.3937;3.7074,-.9277,-.1506;-3.0115,.4125,.7169;-2.4594,3.3592,1.0096;-2.4522,4.0305,.3159;4.0006,-.1685,1.0699;4.0417,-.7865,1.8102;-3.0672,-.6109,1.7816;-2.2356,-1.0961,1.7106;.8083,-1.6619,-2.2139; 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 650.4219052750 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 1.997e-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 0.013 sec Total time needed 0.021 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:.1481,-.4549,-.7017;-.8215,.2954,-1.4345;.7718,.3954,.2016;-.5195,-1.4779,-.0216;1.1484,-.974,-1.6295;-2.1709,.8674,-.5975;2.4563,-1.2606,-1.2725;3.2214,.3733,1.2466;-3.2099,3.5942,1.5691;-3.7462,-1.2564,1.5505;3.4707,-1.4652,-1.0091;4.0384,-1.1407,-1.7246;-2.9382,1.1263,-.0343;-2.7337,2.0507,.3937;3.7074,-.9277,-.1506;-3.0115,.4125,.7169;-2.4594,3.3592,1.0096;-2.4522,4.0305,.3159;4.0006,-.1685,1.0699;4.0417,-.7865,1.8102;-3.0672,-.6109,1.7816;-2.2356,-1.0961,1.7106;.8083,-1.6619,-2.2139; 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 1650 GEPOL Volume 1061.1633 GEPOL Surface-area 807.6585 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16268870 650.42190527 -1432.58459397 -2367.20525752 934.62066354 -0.14270876 -1559.39769423 777.23500553 2.00634002 45.999959510050 45.999959510050 91.999919020100 -49.263252389401 -4.186951816745 -53.450204206146 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 -681.9494 -681.6167 -681.6041 -532.0626 -532.0229 -531.2314 -531.2080 -531.1976 -530.6412 -192.1656 -35.7148 -34.4662 -34.3244 -32.4559 -32.4391 -31.1759 -31.1153 -30.9779 -30.3785 -17.9864 -17.6468 -17.6265 -17.5789 -17.2888 -16.7222 -16.6985 -16.6780 -16.0985 -15.3476 -15.1693 -14.0112 -13.8058 -13.2212 -13.0739 -12.9419 -12.8638 -12.6414 -12.4290 -12.2376 -12.0253 -11.6087 -11.3771 -11.1925 -11.0556 -10.9014 -10.5150 3.0714 3.2843 3.8106 4.2250 4.7948 5.5050 5.7518 5.8328 5.9756 7.5273 7.7401 7.8684 8.4549 9.2878 9.7129 9.8468 10.2877 12.2762 12.7222 13.3832 14.8661 20.5651 21.5922 22.2158 22.4888 22.6362 22.9193 23.7793 24.0408 24.3198 24.8038 25.1150 25.5468 25.9271 26.0676 26.2975 26.5011 27.3649 27.5169 28.3746 28.7744 29.6987 30.0139 30.4500 30.9844 31.0508 31.5576 31.5872 31.7484 32.1333 32.3590 32.5714 32.6736 33.1704 33.5979 33.8472 34.2292 34.5963 35.0135 35.3892 35.9572 36.5958 37.2300 37.4266 37.8477 38.6807 39.8014 41.1098 42.5839 44.8911 45.6811 46.1057 46.2722 46.3562 46.5481 46.7688 47.1632 47.3140 47.4839 47.6339 47.6639 47.6927 47.9671 48.3309 48.5895 48.6053 48.9198 48.9660 49.2612 49.5281 50.0491 50.1753 51.4355 51.7703 52.2246 52.7161 53.1624 56.1566 62.1367 64.6515 64.6666 64.9641 65.4120 66.5770 66.8429 68.4518 70.2786 71.8534 71.9287 72.0160 72.5586 73.4224 76.5839 77.3605 78.5887 80.3763 82.6307 87.1622 88.7583 88.9325 270.5790 687.5012 688.0113 691.2042 693.9452 697.1753 697.4772 889.8557 890.4634 898.4516 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 0.714464 -0.423084 -0.396167 -0.404274 -0.772168 0.524263 0.545323 0.488003 0.491587 0.491191 -0.858517 0.517151 -0.883459 0.520825 0.521881 0.519969 -0.852709 0.491831 -0.853672 0.492411 -0.856593 0.487084 0.494661 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2855 9.4231 9.3962 9.4043 8.7722 0.4757 0.4547 0.5120 0.5084 0.5088 8.8585 0.4828 8.8835 0.4792 0.4781 0.4800 8.8527 0.5082 8.8537 0.5076 8.8566 0.5129 0.5053 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 0.7145 -0.4231 -0.3962 -0.4043 -0.7722 0.5243 0.5453 0.4880 0.4916 0.4912 -0.8585 0.5172 -0.8835 0.5208 0.5219 0.5200 -0.8527 0.4918 -0.8537 0.4924 -0.8566 0.4871 0.4947 3.6378 0.9847 1.0026 0.9995 1.8750 0.7500 0.7160 0.7529 0.7435 0.7442 1.7484 0.7223 1.7192 0.7524 0.7492 0.7528 1.7354 0.7433 1.7344 0.7428 1.7310 0.7571 0.7376 3.6378 0.9847 1.0026 0.9995 1.8750 0.7500 0.7160 0.7529 0.7435 0.7442 1.7484 0.7223 1.7192 0.7524 0.7492 0.7528 1.7354 0.7433 1.7344 0.7428 1.7310 0.7571 0.7376 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8122 0.9552 0.9402 0.8645 0.1333 0.2439 0.7268 0.6107 0.4655 0.7385 0.7439 0.7447 0.7202 0.5161 0.5205 0.5219 0.2319 0.2324 0.2314 0.7437 0.7434 0.7328 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 -0.007340296 -782.100864748327 -0.39198 0.17463 -0.21734 3.91363 -3.27291 0.64071 5.30377 -4.52371 0.78006 1.03259 2.62464 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:.1481,-.4549,-.7017;-.8215,.2954,-1.4345;.7718,.3954,.2016;-.5195,-1.4779,-.0216;1.1484,-.974,-1.6295;-2.1709,.8674,-.5975;2.4563,-1.2606,-1.2725;3.2214,.3733,1.2466;-3.2099,3.5942,1.5691;-3.7462,-1.2564,1.5505;3.4707,-1.4652,-1.0091;4.0384,-1.1407,-1.7246;-2.9382,1.1263,-.0343;-2.7337,2.0507,.3937;3.7074,-.9277,-.1506;-3.0115,.4125,.7169;-2.4594,3.3592,1.0096;-2.4522,4.0305,.3159;4.0006,-.1685,1.0699;4.0417,-.7865,1.8102;-3.0672,-.6109,1.7816;-2.2356,-1.0961,1.7106;.8083,-1.6619,-2.2139; 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 650.4219052750 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 1.997e-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 0.009 sec Total time needed 0.015 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.1481,-.4549,-.7017;-.8215,.2954,-1.4345;.7718,.3954,.2016;-.5195,-1.4779,-.0216;1.1484,-.974,-1.6295;-2.1709,.8674,-.5975;2.4563,-1.2606,-1.2725;3.2214,.3733,1.2466;-3.2099,3.5942,1.5691;-3.7462,-1.2564,1.5505;3.4707,-1.4652,-1.0091;4.0384,-1.1407,-1.7246;-2.9382,1.1263,-.0343;-2.7337,2.0507,.3937;3.7074,-.9277,-.1506;-3.0115,.4125,.7169;-2.4594,3.3592,1.0096;-2.4522,4.0305,.3159;4.0006,-.1685,1.0699;4.0417,-.7865,1.8102;-3.0672,-.6109,1.7816;-2.2356,-1.0961,1.7106;.8083,-1.6619,-2.2139; 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 1650 GEPOL Volume 1061.1633 GEPOL Surface-area 807.6585 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16268413 650.42190527 -1432.58458941 -2367.20517916 934.62058975 -0.14271097 -1559.39754678 777.23486265 2.00634020 45.999959495187 45.999959495187 91.999918990375 -49.263271681042 -4.186952161398 -53.450223842440 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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36.5958 37.2299 37.4266 37.8477 38.6807 39.8012 41.1098 42.5838 44.8910 45.6810 46.1057 46.2720 46.3564 46.5482 46.7689 47.1635 47.3143 47.4842 47.6338 47.6637 47.6937 47.9671 48.3311 48.5896 48.6058 48.9196 48.9659 49.2613 49.5281 50.0491 50.1755 51.4354 51.7704 52.2247 52.7160 53.1626 56.1565 62.1365 64.6518 64.6665 64.9645 65.4118 66.5768 66.8429 68.4521 70.2785 71.8541 71.9288 72.0158 72.5585 73.4223 76.5839 77.3604 78.5886 80.3767 82.6307 87.1619 88.7581 88.9323 270.5786 687.5026 688.0113 691.2060 693.9454 697.1759 697.4775 889.8546 890.4634 898.4511 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 0.714440 -0.423090 -0.396155 -0.404281 -0.772149 0.524256 0.545310 0.488005 0.491584 0.491199 -0.858495 0.517148 -0.883443 0.520828 0.521875 0.519958 -0.852711 0.491827 -0.853661 0.492407 -0.856581 0.487077 0.494650 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2856 9.4231 9.3962 9.4043 8.7721 0.4757 0.4547 0.5120 0.5084 0.5088 8.8585 0.4829 8.8834 0.4792 0.4781 0.4800 8.8527 0.5082 8.8537 0.5076 8.8566 0.5129 0.5053 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 0.7144 -0.4231 -0.3962 -0.4043 -0.7721 0.5243 0.5453 0.4880 0.4916 0.4912 -0.8585 0.5171 -0.8834 0.5208 0.5219 0.5200 -0.8527 0.4918 -0.8537 0.4924 -0.8566 0.4871 0.4947 3.6379 0.9847 1.0026 0.9995 1.8750 0.7500 0.7160 0.7529 0.7435 0.7441 1.7484 0.7223 1.7192 0.7524 0.7492 0.7529 1.7354 0.7433 1.7344 0.7428 1.7311 0.7571 0.7376 3.6379 0.9847 1.0026 0.9995 1.8750 0.7500 0.7160 0.7529 0.7435 0.7441 1.7484 0.7223 1.7192 0.7524 0.7492 0.7529 1.7354 0.7433 1.7344 0.7428 1.7311 0.7571 0.7376 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8122 0.9552 0.9402 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