Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 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 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.333,-2.2865,-1.0184;1.1245,-2.0533,-.4944;-.3992,-2.2361,-.378;-2.6838,1.0922,-.3148;-2.3843,-2.1397,1.242;2.3184,1.3802,-.2195;-2.0801,2.5981,.5558;-2.1886,2.35,1.4789;.5243,1.6826,.0294;.2469,1.1659,-.7564;-1.1412,2.4046,.3677;.442,1.0481,.7779;-1.7224,-1.5918,.8086;-2.2196,-.9365,.2631;-2.8515,.2649,-.8095;-2.1045,.2209,-1.4318;3.2229,1.0182,-.3069;3.707,1.402,.4315;-.3337,.0994,-2.0795;.0054,.219,-2.9716;-.0407,-.797,-1.7867;.3187,-.1912,2.0532;1.0892,-.6982,1.7493;-.4455,-.6917,1.7072;2.4445,-1.4384,.5838;3.2009,-1.9944,.7989;2.8165,-.5937,.2423; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 613.1137991569 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 3.372e-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 0.020 sec Total time needed 0.030 sec 0 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" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.333,-2.2865,-1.0184;1.1245,-2.0533,-.4944;-.3992,-2.2361,-.378;-2.6838,1.0922,-.3148;-2.3843,-2.1397,1.242;2.3184,1.3802,-.2195;-2.0801,2.5981,.5558;-2.1886,2.35,1.4789;.5243,1.6826,.0294;.2469,1.1659,-.7564;-1.1412,2.4046,.3677;.442,1.0481,.7779;-1.7224,-1.5918,.8086;-2.2196,-.9365,.2631;-2.8515,.2649,-.8095;-2.1045,.2209,-1.4318;3.2229,1.0182,-.3069;3.707,1.402,.4315;-.3337,.0994,-2.0795;.0054,.219,-2.9716;-.0407,-.797,-1.7867;.3187,-.1912,2.0532;1.0892,-.6982,1.7493;-.4455,-.6917,1.7072;2.4445,-1.4384,.5838;3.2009,-1.9944,.7989;2.8165,-.5937,.2423; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 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 1962 GEPOL Volume 1040.9459 GEPOL Surface-area 817.2982 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -686.59589134 613.11379916 -1299.70969049 -2168.10878489 868.39909440 -0.06780105 -1368.84321845 682.24732711 2.00637388 44.999916391385 44.999916391385 89.999832782770 -45.093957685444 -4.022764205233 -49.116721890676 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.2640 -530.2575 -530.2570 -530.1869 -530.0932 -530.0752 -529.9073 -529.8983 -529.8701 -30.5652 -30.3414 -30.2092 -30.1719 -29.9845 -29.9359 -29.7236 -29.5058 -29.4967 -16.2859 -16.1979 -16.0353 -15.9101 -15.8387 -15.7481 -15.6810 -15.6365 -15.5885 -13.5071 -13.1645 -12.5717 -12.5496 -12.3473 -12.1398 -12.0172 -11.8064 -11.3024 -10.2293 -10.1740 -10.1477 -10.0816 -9.9907 -9.8894 -9.8795 -9.8428 -9.8006 2.7353 3.9830 4.3986 4.5400 5.0334 6.0076 6.4897 6.5103 6.9091 8.1347 8.4314 8.5193 8.7936 9.2054 9.3715 9.4760 9.5949 9.7297 22.0901 22.6582 22.9303 23.1469 23.5908 24.0593 24.2613 24.3780 24.5853 24.9992 25.4708 25.6100 26.0468 26.1732 26.5936 26.9042 27.3549 27.5695 27.7784 28.1216 28.2648 28.6929 28.9215 29.6639 29.9242 30.0183 30.6962 31.3123 31.3617 31.6542 32.1651 32.4775 32.8192 32.9996 33.1286 33.7948 34.4622 34.7252 35.5061 36.7761 37.3230 37.6538 38.8219 39.5425 40.0445 46.7854 47.1197 48.0523 48.1499 48.2832 48.2943 48.4283 48.4465 48.4832 48.5048 48.6090 48.6259 48.6569 48.7028 48.7762 48.8102 48.8665 48.9345 49.1128 49.1836 49.2899 49.3923 49.4212 49.9880 50.1583 50.7989 51.4183 52.7470 53.3995 53.7095 53.9238 54.3320 54.6341 54.6712 55.2399 56.0122 67.7030 68.0396 68.5054 69.0549 69.1247 69.5831 69.8259 70.2593 71.2779 73.3094 73.6815 74.0971 74.1903 74.2709 74.6658 74.7557 75.3963 75.4727 687.4300 687.8906 691.1641 691.8815 694.1059 694.7421 695.2337 695.7561 696.6751 -0.0000000 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.939078 0.455974 0.452783 0.447754 0.468604 0.458613 -0.907920 0.458048 -0.931644 0.460365 0.454698 0.451543 -0.900121 0.463713 -0.935909 0.453333 -0.905781 0.461883 -0.900799 0.468898 0.464580 -0.937305 0.449153 0.455082 -0.899507 0.468365 0.464672 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9391 0.5440 0.5472 0.5522 0.5314 0.5414 8.9079 0.5420 8.9316 0.5396 0.5453 0.5485 8.9001 0.5363 8.9359 0.5467 8.9058 0.5381 8.9008 0.5311 0.5354 8.9373 0.5508 0.5449 8.8995 0.5316 0.5353 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9391 0.4560 0.4528 0.4478 0.4686 0.4586 -0.9079 0.4580 -0.9316 0.4604 0.4547 0.4515 -0.9001 0.4637 -0.9359 0.4533 -0.9058 0.4619 -0.9008 0.4689 0.4646 -0.9373 0.4492 0.4551 -0.8995 0.4684 0.4647 1.6069 0.8163 0.8146 0.8261 0.7658 0.8129 1.6300 0.7748 1.6517 0.8116 0.8177 0.8253 1.6796 0.8117 1.6086 0.8131 1.6382 0.7713 1.6793 0.7657 0.8105 1.6049 0.8167 0.8173 1.6777 0.7660 0.8089 1.6069 0.8163 0.8146 0.8261 0.7658 0.8129 1.6300 0.7748 1.6517 0.8116 0.8177 0.8253 1.6796 0.8117 1.6086 0.8131 1.6382 0.7713 1.6793 0.7657 0.8105 1.6049 0.8167 0.8173 1.6777 0.7660 0.8089 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6862 0.7012 0.1758 0.1291 0.1134 0.1413 0.6862 0.7633 0.1357 0.6760 0.7759 0.6828 0.6698 0.1326 0.6568 0.1372 0.1634 0.6358 0.1299 0.1736 0.7041 0.1095 0.7726 0.1602 0.7629 0.6322 0.7118 0.6861 0.1041 0.7637 0.6460 0 1 0 2 0 20 1 24 2 12 3 6 3 14 4 12 5 8 5 16 6 7 6 10 8 9 8 10 8 11 9 18 11 21 12 13 12 23 13 14 14 15 15 18 16 17 16 26 18 19 18 20 21 22 21 23 22 24 24 25 24 26 -0.010999588 -686.523694447454 1.35828 0.19154 1.54983 -0.97232 -0.07419 -1.04651 0.89253 -0.04367 0.84886 2.05371 5.22010 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 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 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.3292,-2.2859,-1.018;1.1227,-2.0547,-.4962;-.4004,-2.2341,-.3749;-2.6847,1.0903,-.3173;-2.3853,-2.136,1.2449;2.3182,1.3821,-.2172;-2.0809,2.595,.5514;-2.1967,2.352,1.4753;.5228,1.6815,.0315;.2475,1.1632,-.7542;-1.139,2.4053,.3745;.4423,1.0466,.7797;-1.7231,-1.5895,.811;-2.2196,-.935,.2638;-2.8504,.262,-.8108;-2.1035,.2198,-1.4335;3.2221,1.0185,-.307;3.7068,1.3988,.4324;-.3324,.1009,-2.0791;.0082,.2202,-2.9709;-.0367,-.7947,-1.7847;.3239,-.1928,2.053;1.0911,-.7007,1.7419;-.4436,-.6909,1.7098;2.4447,-1.4384,.5793;3.2001,-1.991,.8021;2.8158,-.5946,.2353; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 613.2853011151 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 3.371e-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 0.009 sec Total time needed 0.019 sec 0 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" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.3292,-2.2859,-1.018;1.1227,-2.0547,-.4962;-.4004,-2.2341,-.3749;-2.6847,1.0903,-.3173;-2.3853,-2.136,1.2449;2.3182,1.3821,-.2172;-2.0809,2.595,.5514;-2.1967,2.352,1.4753;.5228,1.6815,.0315;.2475,1.1632,-.7542;-1.139,2.4053,.3745;.4423,1.0466,.7797;-1.7231,-1.5895,.811;-2.2196,-.935,.2638;-2.8504,.262,-.8108;-2.1035,.2198,-1.4335;3.2221,1.0185,-.307;3.7068,1.3988,.4324;-.3324,.1009,-2.0791;.0082,.2202,-2.9709;-.0367,-.7947,-1.7847;.3239,-.1928,2.053;1.0911,-.7007,1.7419;-.4436,-.6909,1.7098;2.4447,-1.4384,.5793;3.2001,-1.991,.8021;2.8158,-.5946,.2353; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 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 1963 GEPOL Volume 1040.8094 GEPOL Surface-area 817.1368 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59600272 613.28530112 -1299.88130383 -2168.45708319 868.57577936 -0.06775167 -1368.84725933 682.25125661 2.00636825 44.999923959446 44.999923959446 89.999847918891 -45.094403208649 -4.022908016573 -49.117311225222 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.2696 -530.2576 -530.2546 -530.1868 -530.0887 -530.0756 -529.9048 -529.9008 -529.8692 -30.5676 -30.3458 -30.2096 -30.1707 -29.9860 -29.9371 -29.7251 -29.5055 -29.4948 -16.2866 -16.2042 -16.0363 -15.9098 -15.8337 -15.7438 -15.6802 -15.6352 -15.5880 -13.5115 -13.1664 -12.5755 -12.5521 -12.3469 -12.1419 -12.0179 -11.8058 -11.3029 -10.2341 -10.1744 -10.1470 -10.0822 -9.9905 -9.8876 -9.8808 -9.8390 -9.7990 2.7388 3.9872 4.4021 4.5411 5.0386 6.0093 6.4953 6.5134 6.9175 8.1387 8.4349 8.5232 8.7971 9.2110 9.3728 9.4834 9.5966 9.7308 22.0816 22.6516 22.9264 23.1459 23.5941 24.0588 24.2581 24.3782 24.5849 24.9955 25.4713 25.6082 26.0386 26.1724 26.6090 26.9125 27.3590 27.5691 27.7764 28.1241 28.2719 28.6934 28.9228 29.6716 29.9287 30.0251 30.7124 31.3153 31.3669 31.6650 32.1656 32.4851 32.8240 33.0010 33.1327 33.8075 34.4686 34.7331 35.4911 36.7729 37.3276 37.6567 38.8011 39.5460 40.0537 46.7802 47.1130 48.0552 48.1476 48.2830 48.2949 48.4293 48.4453 48.4791 48.5048 48.6062 48.6251 48.6566 48.7037 48.7735 48.8111 48.8686 48.9391 49.1124 49.1819 49.2841 49.3909 49.4142 49.9831 50.1537 50.8160 51.4156 52.7400 53.4056 53.7074 53.9200 54.3586 54.6294 54.6595 55.2269 56.0156 67.7014 68.0433 68.5154 69.0641 69.1408 69.6059 69.8399 70.2879 71.3165 73.3050 73.6830 74.0886 74.1954 74.2721 74.6698 74.7613 75.4173 75.4744 687.4346 687.8897 691.1812 691.8779 694.1022 694.7594 695.2389 695.7677 696.6901 0.0000000 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.938967 0.456150 0.452795 0.447930 0.468499 0.458599 -0.907907 0.457990 -0.931846 0.460258 0.454829 0.451538 -0.900354 0.463777 -0.936036 0.453329 -0.905645 0.461860 -0.900796 0.468889 0.464636 -0.937413 0.449174 0.455004 -0.899581 0.468438 0.464852 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9390 0.5439 0.5472 0.5521 0.5315 0.5414 8.9079 0.5420 8.9318 0.5397 0.5452 0.5485 8.9004 0.5362 8.9360 0.5467 8.9056 0.5381 8.9008 0.5311 0.5354 8.9374 0.5508 0.5450 8.8996 0.5316 0.5351 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9390 0.4561 0.4528 0.4479 0.4685 0.4586 -0.9079 0.4580 -0.9318 0.4603 0.4548 0.4515 -0.9004 0.4638 -0.9360 0.4533 -0.9056 0.4619 -0.9008 0.4689 0.4646 -0.9374 0.4492 0.4550 -0.8996 0.4684 0.4649 1.6072 0.8160 0.8147 0.8259 0.7659 0.8128 1.6302 0.7748 1.6514 0.8118 0.8175 0.8253 1.6792 0.8117 1.6087 0.8131 1.6384 0.7713 1.6794 0.7657 0.8104 1.6049 0.8168 0.8173 1.6778 0.7659 0.8087 1.6072 0.8160 0.8147 0.8259 0.7659 0.8128 1.6302 0.7748 1.6514 0.8118 0.8175 0.8253 1.6792 0.8117 1.6087 0.8131 1.6384 0.7713 1.6794 0.7657 0.8104 1.6049 0.8168 0.8173 1.6778 0.7659 0.8087 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6863 0.7011 0.1760 0.1287 0.1136 0.1415 0.6859 0.7634 0.1356 0.6760 0.7759 0.6826 0.6697 0.1328 0.6564 0.1375 0.1638 0.6354 0.1297 0.1740 0.7041 0.1096 0.7726 0.1604 0.7629 0.6319 0.7111 0.6863 0.1049 0.7636 0.6457 0 1 0 2 0 20 1 24 2 12 3 6 3 14 4 12 5 8 5 16 6 7 6 10 8 9 8 10 8 11 9 18 11 21 12 13 12 23 13 14 14 15 15 18 16 17 16 26 18 19 18 20 21 22 21 23 22 24 24 25 24 26 -0.011005279 -686.523734530998 1.35766 0.19345 1.55112 -0.96224 -0.07391 -1.03616 0.90577 -0.04516 0.86061 2.05432 5.22167 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 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 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.3226,-2.2844,-1.0173;1.1178,-2.0558,-.4971;-.4049,-2.2298,-.372;-2.6829,1.0881,-.322;-2.3878,-2.1278,1.2507;2.3173,1.3833,-.2162;-2.0852,2.5933,.5474;-2.202,2.3492,1.471;.521,1.6806,.0385;.2466,1.1626,-.7483;-1.1436,2.4007,.3709;.4426,1.0433,.7849;-1.7249,-1.5841,.8153;-2.2199,-.9308,.2648;-2.848,.2589,-.8139;-2.1002,.2159,-1.4357;3.2211,1.0189,-.3075;3.7049,1.3957,.4337;-.3255,.1052,-2.0759;.0167,.2227,-2.9673;-.04,-.7953,-1.7842;.3338,-.1969,2.0522;1.0981,-.7042,1.7317;-.4364,-.6939,1.7123;2.4446,-1.438,.5709;3.198,-1.987,.8051;2.8154,-.5928,.2302; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 613.5781956000 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 3.360e-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 0.115 sec Total time needed 0.125 sec 0 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" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.3226,-2.2844,-1.0173;1.1178,-2.0558,-.4971;-.4049,-2.2298,-.372;-2.6829,1.0881,-.322;-2.3878,-2.1278,1.2507;2.3173,1.3833,-.2162;-2.0852,2.5933,.5474;-2.202,2.3492,1.471;.521,1.6806,.0385;.2466,1.1626,-.7483;-1.1436,2.4007,.3709;.4426,1.0433,.7849;-1.7249,-1.5841,.8153;-2.2199,-.9308,.2648;-2.848,.2589,-.8139;-2.1002,.2159,-1.4357;3.2211,1.0189,-.3075;3.7049,1.3957,.4337;-.3255,.1052,-2.0759;.0167,.2227,-2.9673;-.04,-.7953,-1.7842;.3338,-.1969,2.0522;1.0981,-.7042,1.7317;-.4364,-.6939,1.7123;2.4446,-1.438,.5709;3.198,-1.987,.8051;2.8154,-.5928,.2302; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 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 1968 GEPOL Volume 1040.4709 GEPOL Surface-area 816.5795 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59615684 613.57819560 -1300.17435244 -2169.03052853 868.85617609 -0.06782558 -1368.84869424 682.25253740 2.00636659 44.999932221274 44.999932221274 89.999864442549 -45.094631859781 -4.023116917750 -49.117748777532 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.2672 -530.2574 -530.2480 -530.1912 -530.0902 -530.0666 -529.9094 -529.9051 -529.8681 -30.5703 -30.3509 -30.2072 -30.1700 -29.9870 -29.9391 -29.7281 -29.5037 -29.4901 -16.2884 -16.2117 -16.0351 -15.9084 -15.8333 -15.7417 -15.6783 -15.6303 -15.5853 -13.5169 -13.1705 -12.5779 -12.5553 -12.3485 -12.1457 -12.0164 -11.8076 -11.3044 -10.2351 -10.1743 -10.1451 -10.0828 -9.9900 -9.8871 -9.8817 -9.8394 -9.7962 2.7423 3.9913 4.4058 4.5427 5.0450 6.0172 6.4980 6.5157 6.9309 8.1486 8.4415 8.5264 8.8031 9.2215 9.3784 9.4990 9.6053 9.7393 22.0772 22.6514 22.9103 23.1418 23.5933 24.0503 24.2535 24.3783 24.5771 24.9966 25.4624 25.6024 26.0389 26.1732 26.6181 26.9097 27.3582 27.5715 27.7833 28.1276 28.2783 28.6953 28.9304 29.6699 29.9428 30.0328 30.7277 31.3319 31.3856 31.6929 32.1710 32.4923 32.8190 33.0097 33.1348 33.8373 34.4814 34.7586 35.5052 36.7760 37.3341 37.6775 38.8079 39.5412 40.0816 46.7806 47.1199 48.0562 48.1433 48.2807 48.2941 48.4313 48.4454 48.4758 48.5054 48.6039 48.6265 48.6589 48.7023 48.7788 48.8102 48.8665 48.9399 49.1115 49.1853 49.2835 49.3891 49.4172 49.9727 50.1484 50.8136 51.4167 52.7290 53.4095 53.7022 53.9276 54.3947 54.6270 54.6438 55.2294 56.0018 67.7087 68.0399 68.5281 69.0927 69.1475 69.6345 69.8563 70.3321 71.3939 73.2967 73.6919 74.1244 74.1795 74.3055 74.7125 74.7453 75.4534 75.4938 687.4441 687.8934 691.2142 691.8945 694.1086 694.7899 695.2588 695.7903 696.7261 0.0000000 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.938818 0.456356 0.452869 0.448009 0.468362 0.458529 -0.907966 0.457988 -0.932294 0.460283 0.454797 0.451428 -0.900661 0.463839 -0.935824 0.453304 -0.905376 0.461938 -0.900961 0.468887 0.464769 -0.937722 0.449252 0.454898 -0.899548 0.468545 0.465119 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9388 0.5436 0.5471 0.5520 0.5316 0.5415 8.9080 0.5420 8.9323 0.5397 0.5452 0.5486 8.9007 0.5362 8.9358 0.5467 8.9054 0.5381 8.9010 0.5311 0.5352 8.9377 0.5507 0.5451 8.8995 0.5315 0.5349 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9388 0.4564 0.4529 0.4480 0.4684 0.4585 -0.9080 0.4580 -0.9323 0.4603 0.4548 0.4514 -0.9007 0.4638 -0.9358 0.4533 -0.9054 0.4619 -0.9010 0.4689 0.4648 -0.9377 0.4493 0.4549 -0.8995 0.4685 0.4651 1.6076 0.8157 0.8146 0.8259 0.7660 0.8129 1.6302 0.7749 1.6509 0.8117 0.8176 0.8255 1.6787 0.8116 1.6091 0.8131 1.6390 0.7712 1.6794 0.7657 0.8102 1.6049 0.8171 0.8173 1.6782 0.7658 0.8085 1.6076 0.8157 0.8146 0.8259 0.7660 0.8129 1.6302 0.7749 1.6509 0.8117 0.8176 0.8255 1.6787 0.8116 1.6091 0.8131 1.6390 0.7712 1.6794 0.7657 0.8102 1.6049 0.8171 0.8173 1.6782 0.7658 0.8085 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6864 0.7008 0.1764 0.1283 0.1138 0.1419 0.6854 0.7635 0.1356 0.6762 0.7760 0.6823 0.6692 0.1332 0.6559 0.1379 0.1647 0.6347 0.1294 0.1746 0.7041 0.1096 0.7726 0.1609 0.7629 0.6313 0.7098 0.6866 0.1064 0.7635 0.6450 0 1 0 2 0 20 1 24 2 12 3 6 3 14 4 12 5 8 5 16 6 7 6 10 8 9 8 10 8 11 9 18 11 21 12 13 12 23 13 14 14 15 15 18 16 17 16 26 18 19 18 20 21 22 21 23 22 24 24 25 24 26 -0.011018557 -686.523755032904 1.34899 0.19731 1.54630 -0.96780 -0.07519 -1.04299 0.90998 -0.04675 0.86323 2.05525 5.22402 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 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 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.3128,-2.283,-1.0168;1.1098,-2.0577,-.498;-.4132,-2.2259,-.3696;-2.6829,1.0845,-.3279;-2.3909,-2.1183,1.2584;2.3156,1.384,-.214;-2.0907,2.5885,.5403;-2.2121,2.3476,1.4641;.5186,1.6809,.0453;.2462,1.1618,-.7418;-1.1478,2.3955,.3693;.445,1.042,.7915;-1.7264,-1.5771,.8219;-2.2196,-.9249,.2674;-2.8458,.2536,-.8185;-2.0974,.2119,-1.4398;3.219,1.0196,-.3084;3.7034,1.3927,.4347;-.3203,.1083,-2.0722;.0265,.2265,-2.9619;-.0309,-.7902,-1.7777;.3464,-.2027,2.0504;1.1084,-.7104,1.7229;-.4262,-.697,1.713;2.4428,-1.4374,.5621;3.1953,-1.9839,.8058;2.8133,-.5916,.2217; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 613.9640832508 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 3.347e-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 0.021 sec 0 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" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.3128,-2.283,-1.0168;1.1098,-2.0577,-.498;-.4132,-2.2259,-.3696;-2.6829,1.0845,-.3279;-2.3909,-2.1183,1.2584;2.3156,1.384,-.214;-2.0907,2.5885,.5403;-2.2121,2.3476,1.4641;.5186,1.6809,.0453;.2462,1.1618,-.7418;-1.1478,2.3955,.3693;.445,1.042,.7915;-1.7264,-1.5771,.8219;-2.2196,-.9249,.2674;-2.8458,.2536,-.8185;-2.0974,.2119,-1.4398;3.219,1.0196,-.3084;3.7034,1.3927,.4347;-.3203,.1083,-2.0722;.0265,.2265,-2.9619;-.0309,-.7902,-1.7777;.3464,-.2027,2.0504;1.1084,-.7104,1.7229;-.4262,-.697,1.713;2.4428,-1.4374,.5621;3.1953,-1.9839,.8058;2.8133,-.5916,.2217; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 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 1963 GEPOL Volume 1040.1107 GEPOL Surface-area 815.8763 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59636258 613.96408325 -1300.56044583 -2169.79906239 869.23861656 -0.06792328 -1368.84654593 682.25018335 2.00637036 44.999950309392 44.999950309392 89.999900618784 -45.094414273561 -4.023359730911 -49.117774004471 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.2682 -530.2561 -530.2417 -530.1967 -530.0905 -530.0622 -529.9098 -529.9091 -529.8624 -30.5715 -30.3522 -30.2026 -30.1699 -29.9843 -29.9384 -29.7287 -29.4991 -29.4829 -16.2865 -16.2141 -16.0350 -15.9068 -15.8306 -15.7386 -15.6761 -15.6307 -15.5855 -13.5206 -13.1720 -12.5803 -12.5567 -12.3494 -12.1459 -12.0158 -11.8059 -11.3028 -10.2363 -10.1725 -10.1404 -10.0818 -9.9892 -9.8870 -9.8829 -9.8374 -9.7918 2.7462 3.9933 4.4087 4.5469 5.0458 6.0215 6.5046 6.5162 6.9469 8.1527 8.4502 8.5333 8.8104 9.2338 9.3861 9.5102 9.6213 9.7473 22.0733 22.6375 22.8943 23.1438 23.5939 24.0553 24.2481 24.3763 24.5597 24.9925 25.4519 25.5930 26.0329 26.1707 26.6188 26.9054 27.3591 27.5637 27.7867 28.1255 28.2841 28.6971 28.9371 29.6839 29.9554 30.0542 30.7488 31.3450 31.4074 31.7189 32.1782 32.5058 32.8147 33.0064 33.1404 33.8656 34.4937 34.7759 35.5126 36.7848 37.3504 37.7097 38.8093 39.5413 40.1061 46.7786 47.1293 48.0616 48.1415 48.2794 48.2945 48.4335 48.4499 48.4740 48.5134 48.6040 48.6287 48.6591 48.7027 48.7797 48.8108 48.8685 48.9447 49.1091 49.1932 49.2817 49.3875 49.4176 49.9653 50.1404 50.8186 51.4248 52.7170 53.4115 53.6931 53.9193 54.4173 54.6188 54.6315 55.2236 55.9971 67.7129 68.0417 68.5429 69.1384 69.1556 69.6461 69.8842 70.3479 71.4406 73.2879 73.7080 74.1078 74.1883 74.3231 74.7438 74.7892 75.4657 75.5199 687.4521 687.9003 691.2472 691.9133 694.1202 694.8406 695.2757 695.8153 696.7575 -0.0000000 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.938572 0.456618 0.452883 0.448213 0.468250 0.458442 -0.908069 0.457996 -0.932674 0.460254 0.454879 0.451439 -0.901034 0.463917 -0.935873 0.453309 -0.905085 0.462070 -0.901186 0.468849 0.464873 -0.938407 0.449432 0.454780 -0.899418 0.468729 0.465385 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9386 0.5434 0.5471 0.5518 0.5317 0.5416 8.9081 0.5420 8.9327 0.5397 0.5451 0.5486 8.9010 0.5361 8.9359 0.5467 8.9051 0.5379 8.9012 0.5312 0.5351 8.9384 0.5506 0.5452 8.8994 0.5313 0.5346 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9386 0.4566 0.4529 0.4482 0.4683 0.4584 -0.9081 0.4580 -0.9327 0.4603 0.4549 0.4514 -0.9010 0.4639 -0.9359 0.4533 -0.9051 0.4621 -0.9012 0.4688 0.4649 -0.9384 0.4494 0.4548 -0.8994 0.4687 0.4654 1.6082 0.8153 0.8148 0.8257 0.7661 0.8130 1.6302 0.7748 1.6506 0.8117 0.8177 0.8256 1.6782 0.8116 1.6093 0.8132 1.6395 0.7711 1.6791 0.7657 0.8101 1.6044 0.8174 0.8174 1.6790 0.7657 0.8083 1.6082 0.8153 0.8148 0.8257 0.7661 0.8130 1.6302 0.7748 1.6506 0.8117 0.8177 0.8256 1.6782 0.8116 1.6093 0.8132 1.6395 0.7711 1.6791 0.7657 0.8101 1.6044 0.8174 0.8174 1.6790 0.7657 0.8083 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.6865 0.7005 0.1771 0.1277 0.1142 0.1425 0.6847 0.7636 0.1356 0.6762 0.7760 0.6817 0.6687 0.1337 0.6552 0.1383 0.1655 0.6338 0.1292 0.1754 0.7041 0.1097 0.7724 0.1614 0.7629 0.6304 0.7079 0.6868 0.1085 0.7633 0.6441 0 1 0 2 0 20 1 24 2 12 3 6 3 14 4 12 5 8 5 16 6 7 6 10 8 9 8 10 8 11 9 18 11 21 12 13 12 23 13 14 14 15 15 18 16 17 16 26 18 19 18 20 21 22 21 23 22 24 24 25 24 26 -0.011035051 -686.523771039758 1.35648 0.20279 1.55927 -0.96121 -0.07612 -1.03733 0.92353 -0.04873 0.87479 2.06704 5.25399 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 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 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.3128,-2.283,-1.0168;1.1098,-2.0577,-.498;-.4132,-2.2259,-.3696;-2.6829,1.0845,-.3279;-2.3909,-2.1183,1.2584;2.3156,1.384,-.214;-2.0907,2.5885,.5403;-2.2121,2.3476,1.4641;.5186,1.6809,.0453;.2462,1.1618,-.7418;-1.1478,2.3955,.3693;.445,1.042,.7915;-1.7264,-1.5771,.8219;-2.2196,-.9249,.2674;-2.8458,.2536,-.8185;-2.0974,.2119,-1.4398;3.219,1.0196,-.3084;3.7034,1.3927,.4347;-.3203,.1083,-2.0722;.0265,.2265,-2.9619;-.0309,-.7902,-1.7777;.3464,-.2027,2.0504;1.1084,-.7104,1.7229;-.4262,-.697,1.713;2.4428,-1.4374,.5621;3.1953,-1.9839,.8058;2.8133,-.5916,.2217; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 613.9640832508 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 3.347e-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 0.017 sec 0 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" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.3128,-2.283,-1.0168;1.1098,-2.0577,-.498;-.4132,-2.2259,-.3696;-2.6829,1.0845,-.3279;-2.3909,-2.1183,1.2584;2.3156,1.384,-.214;-2.0907,2.5885,.5403;-2.2121,2.3476,1.4641;.5186,1.6809,.0453;.2462,1.1618,-.7418;-1.1478,2.3955,.3693;.445,1.042,.7915;-1.7264,-1.5771,.8219;-2.2196,-.9249,.2674;-2.8458,.2536,-.8185;-2.0974,.2119,-1.4398;3.219,1.0196,-.3084;3.7034,1.3927,.4347;-.3203,.1083,-2.0722;.0265,.2265,-2.9619;-.0309,-.7902,-1.7777;.3464,-.2027,2.0504;1.1084,-.7104,1.7229;-.4262,-.697,1.713;2.4428,-1.4374,.5621;3.1953,-1.9839,.8058;2.8133,-.5916,.2217; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 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 1963 GEPOL Volume 1040.1107 GEPOL Surface-area 815.8763 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59637647 613.96408325 -1300.56045972 -2169.80012644 869.23966672 -0.06792384 -1368.84766162 682.25128515 2.00636876 44.999950305635 44.999950305635 89.999900611269 -45.094443435379 -4.023361210797 -49.117804646177 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.2699 -530.2568 -530.2442 -530.1972 -530.0913 -530.0654 -529.9108 -529.9099 -529.8625 -30.5722 -30.3530 -30.2034 -30.1704 -29.9850 -29.9387 -29.7295 -29.4997 -29.4835 -16.2871 -16.2150 -16.0356 -15.9072 -15.8313 -15.7392 -15.6767 -15.6312 -15.5859 -13.5211 -13.1724 -12.5808 -12.5571 -12.3499 -12.1463 -12.0162 -11.8061 -11.3031 -10.2368 -10.1728 -10.1410 -10.0825 -9.9895 -9.8875 -9.8833 -9.8378 -9.7917 2.7459 3.9930 4.4083 4.5468 5.0454 6.0211 6.5043 6.5159 6.9464 8.1522 8.4498 8.5328 8.8098 9.2333 9.3858 9.5097 9.6209 9.7468 22.0731 22.6371 22.8938 23.1436 23.5937 24.0551 24.2476 24.3759 24.5593 24.9921 25.4516 25.5928 26.0326 26.1705 26.6185 26.9049 27.3585 27.5633 27.7862 28.1252 28.2836 28.6966 28.9369 29.6833 29.9548 30.0538 30.7483 31.3446 31.4069 31.7185 32.1777 32.5053 32.8141 33.0059 33.1399 33.8652 34.4932 34.7754 35.5120 36.7844 37.3501 37.7092 38.8088 39.5408 40.1055 46.7780 47.1289 48.0611 48.1410 48.2789 48.2941 48.4332 48.4494 48.4736 48.5129 48.6033 48.6282 48.6587 48.7023 48.7792 48.8106 48.8679 48.9442 49.1087 49.1928 49.2812 49.3873 49.4172 49.9650 50.1400 50.8181 51.4243 52.7167 53.4111 53.6926 53.9188 54.4169 54.6184 54.6309 55.2231 55.9971 67.7124 68.0412 68.5424 69.1384 69.1550 69.6455 69.8839 70.3474 71.4401 73.2873 73.7074 74.1073 74.1882 74.3225 74.7432 74.7888 75.4651 75.5196 687.4510 687.8992 691.2459 691.9125 694.1194 694.8396 695.2746 695.8139 696.7560 -0.0000000 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.938572 0.456640 0.452893 0.448226 0.468254 0.458445 -0.908080 0.458013 -0.932759 0.460278 0.454871 0.451466 -0.901089 0.463938 -0.935874 0.453310 -0.905081 0.462083 -0.901203 0.468847 0.464889 -0.938455 0.449450 0.454788 -0.899457 0.468757 0.465422 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9386 0.5434 0.5471 0.5518 0.5317 0.5416 8.9081 0.5420 8.9328 0.5397 0.5451 0.5485 8.9011 0.5361 8.9359 0.5467 8.9051 0.5379 8.9012 0.5312 0.5351 8.9385 0.5505 0.5452 8.8995 0.5312 0.5346 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9386 0.4566 0.4529 0.4482 0.4683 0.4584 -0.9081 0.4580 -0.9328 0.4603 0.4549 0.4515 -0.9011 0.4639 -0.9359 0.4533 -0.9051 0.4621 -0.9012 0.4688 0.4649 -0.9385 0.4495 0.4548 -0.8995 0.4688 0.4654 1.6082 0.8153 0.8148 0.8257 0.7661 0.8130 1.6302 0.7748 1.6505 0.8117 0.8177 0.8256 1.6781 0.8116 1.6094 0.8132 1.6395 0.7711 1.6791 0.7657 0.8101 1.6044 0.8174 0.8174 1.6790 0.7657 0.8083 1.6082 0.8153 0.8148 0.8257 0.7661 0.8130 1.6302 0.7748 1.6505 0.8117 0.8177 0.8256 1.6781 0.8116 1.6094 0.8132 1.6395 0.7711 1.6791 0.7657 0.8101 1.6044 0.8174 0.8174 1.6790 0.7657 0.8083 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.6865 0.7005 0.1771 0.1277 0.1142 0.1425 0.6847 0.7636 0.1356 0.6762 0.7760 0.6817 0.6687 0.1338 0.6552 0.1383 0.1655 0.6338 0.1292 0.1755 0.7041 0.1097 0.7724 0.1614 0.7629 0.6304 0.7078 0.6868 0.1086 0.7632 0.6441 0 1 0 2 0 20 1 24 2 12 3 6 3 14 4 12 5 8 5 16 6 7 6 10 8 9 8 10 8 11 9 18 11 21 12 13 12 23 13 14 14 15 15 18 16 17 16 26 18 19 18 20 21 22 21 23 22 24 24 25 24 26 -0.011035051 -686.523784934702 1.35648 0.20295 1.55944 -0.96121 -0.07627 -1.03748 0.92353 -0.04889 0.87463 2.06717 5.25433