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 27 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 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 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.0427,2.6742,-1.4219;-1.805,3.607,-1.4461;-1.3015,2.2286,-1.8622;.92,1.5692,-.8501;.9403,-2.5007,.8287;-.1921,-2.6378,2.8999;-1.9003,-.8587,.6559;-2.8395,-1.0627,.7074;1.1363,1.8104,.1189;1.7632,1.0815,.5011;-1.4509,-1.531,1.2059;.2101,1.773,.5969;1.579,-2.2274,.1374;2.1589,-2.9842,.0013;-1.1968,1.7599,1.0421;-1.6167,2.1514,.2432;-.3921,-2.7693,1.9667;-.7576,-3.6589,1.9089;2.705,.0421,.9885;2.3354,-.83,.7078;2.681,.0329,1.9507;.3285,1.1626,-2.2089;.959,1.1906,-2.937;.0764,.2049,-2.0848;-.3921,-1.3211,-1.6921;.367,-1.6965,-1.2109;-1.0463,-1.1718,-.984;-1.4668,.8157,1.0073; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 620.5936454020 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.477e-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 0.022 sec Total time needed 0.039 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 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.0427,2.6742,-1.4219;-1.805,3.607,-1.4461;-1.3015,2.2286,-1.8622;.92,1.5692,-.8501;.9403,-2.5007,.8287;-.1921,-2.6378,2.8999;-1.9003,-.8587,.6559;-2.8395,-1.0627,.7074;1.1363,1.8104,.1189;1.7632,1.0815,.5011;-1.4509,-1.531,1.2059;.2101,1.773,.5969;1.579,-2.2274,.1374;2.1589,-2.9842,.0013;-1.1968,1.7599,1.0421;-1.6167,2.1514,.2432;-.3921,-2.7693,1.9667;-.7576,-3.6589,1.9089;2.705,.0421,.9885;2.3354,-.83,.7078;2.681,.0329,1.9507;.3285,1.1626,-2.2089;.959,1.1906,-2.937;.0764,.2049,-2.0848;-.3921,-1.3211,-1.6921;.367,-1.6965,-1.2109;-1.0463,-1.1718,-.984;-1.4668,.8157,1.0073; 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 1992 GEPOL Volume 1047.6018 GEPOL Surface-area 829.3624 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -687.04755456 620.59364540 -1307.64119996 -2169.36039123 861.71919127 -0.14863332 -1369.66152295 682.61396839 2.00649501 45.000026030720 45.000026030720 90.000052061440 -45.133637186806 -4.028263491574 -49.161900678380 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -531.3813 -531.0398 -530.6396 -530.6228 -530.5734 -530.5680 -530.3275 -530.3167 -530.1283 -31.8802 -31.0510 -30.7155 -30.6052 -30.5118 -30.3547 -30.2452 -29.9310 -29.8626 -17.3026 -16.9024 -16.5914 -16.5598 -16.4111 -16.3872 -16.2784 -16.0663 -15.9701 -15.8248 -13.6830 -13.5476 -13.2012 -12.8490 -12.6437 -12.4865 -12.2206 -12.1286 -11.6883 -10.7440 -10.6148 -10.5107 -10.4353 -10.3704 -10.3024 -10.1262 -10.0563 2.6377 3.5255 4.0940 4.5650 4.7408 4.9000 6.0532 6.1956 6.3364 7.3411 7.5009 8.0668 8.2215 8.8444 9.0423 9.2423 9.3561 10.0394 10.4269 20.4278 21.6585 21.8236 22.2630 22.7579 23.1410 23.5216 23.6570 24.0960 24.5256 24.9207 25.2016 25.3690 25.7048 26.0282 26.3525 26.8317 26.9517 27.3423 27.7887 27.9636 28.0939 29.0391 29.4122 29.5019 29.8531 30.2092 30.5354 30.6766 31.3450 31.7246 31.8061 32.0758 32.6284 32.7985 33.1129 33.2809 33.5372 33.8240 34.1955 35.3291 36.3344 37.9583 38.2923 38.7653 39.4053 46.4839 46.6389 46.9171 47.0527 47.7084 47.7664 47.8978 47.9253 47.9905 48.0510 48.0658 48.1378 48.1651 48.2483 48.3061 48.4214 48.4613 48.4773 48.5241 48.7403 48.9180 49.1299 49.3274 49.9887 50.5086 50.7037 51.1192 51.9988 52.5169 53.0450 53.4159 53.7553 53.9241 54.6876 55.0846 64.9560 66.6442 67.9001 68.7386 68.7581 69.1789 69.7411 70.0902 72.1079 72.5920 73.0112 73.4750 73.7495 74.2212 74.8646 75.1134 75.6869 78.2580 78.3375 685.9397 688.3962 690.8071 691.6135 692.6650 695.0522 695.7331 695.7658 698.3236 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 23 24 25 26 27 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 H -0.894604 0.465022 0.461424 0.502242 0.481250 0.488165 -0.886150 0.474784 -0.908410 0.507407 0.478537 0.499705 -0.886723 0.477365 -0.932956 0.461322 -0.846400 0.487752 -0.904172 0.481128 0.474609 -0.899661 0.479353 0.481192 -0.928568 0.458265 0.457397 0.470726 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 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 H 8.8946 0.5350 0.5386 0.4978 0.5188 0.5118 8.8861 0.5252 8.9084 0.4926 0.5215 0.5003 8.8867 0.5226 8.9330 0.5387 8.8464 0.5122 8.9042 0.5189 0.5254 8.8997 0.5206 0.5188 8.9286 0.5417 0.5426 0.5293 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 1.0000 -0.8946 0.4650 0.4614 0.5022 0.4812 0.4882 -0.8861 0.4748 -0.9084 0.5074 0.4785 0.4997 -0.8867 0.4774 -0.9330 0.4613 -0.8464 0.4878 -0.9042 0.4811 0.4746 -0.8997 0.4794 0.4812 -0.9286 0.4583 0.4574 0.4707 1.6512 0.7682 0.8013 0.7748 0.7856 0.7463 1.7091 0.7597 1.6708 0.7697 0.7882 0.7760 1.7123 0.7576 1.6371 0.8117 1.7609 0.7465 1.6659 0.7923 0.7600 1.6985 0.7563 0.7937 1.6245 0.8090 0.8106 0.8017 1.6512 0.7682 0.8013 0.7748 0.7856 0.7463 1.7091 0.7597 1.6708 0.7697 0.7882 0.7760 1.7123 0.7576 1.6371 0.8117 1.7609 0.7465 1.6659 0.7923 0.7600 1.6985 0.7563 0.7937 1.6245 0.8090 0.8106 0.8017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7704 0.7095 0.1474 0.5585 0.2129 0.6538 0.1269 0.7456 0.7584 0.6624 0.1177 0.1362 0.5288 0.5212 0.2392 0.1221 0.2557 0.7560 0.1556 0.1113 0.6659 0.6645 0.7459 0.6344 0.7596 0.7534 0.6029 0.1878 0.6985 0.6943 0 1 0 2 0 15 3 8 3 21 4 12 4 16 5 16 6 7 6 10 6 26 6 27 8 9 8 11 9 18 10 16 11 14 12 13 12 19 12 25 14 15 14 27 16 17 18 19 18 20 21 22 21 23 23 24 24 25 24 26 -0.010820313 -686.977049693112 0.25191 0.50228 0.75419 -3.30422 -0.09599 -3.40021 1.70131 0.45438 2.15569 4.09600 10.41121 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 27 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 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 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.0423,2.6756,-1.4217;-1.8017,3.6069,-1.45;-1.3049,2.2258,-1.8645;.9208,1.5702,-.8489;.9407,-2.5009,.8299;-.1847,-2.6345,2.8971;-1.9013,-.8592,.6552;-2.84,-1.065,.7109;1.1373,1.8092,.1207;1.7602,1.0765,.5019;-1.4485,-1.5287,1.2061;.2101,1.7776,.5977;1.5779,-2.2274,.1372;2.1582,-2.9836,.0006;-1.1974,1.7584,1.0413;-1.6154,2.154,.2436;-.3933,-2.7695,1.9659;-.7575,-3.6602,1.9142;2.7064,.043,.9923;2.3468,-.8297,.6973;2.6674,.0248,1.9553;.3298,1.1637,-2.2074;.9591,1.1896,-2.9366;.0719,.2071,-2.0846;-.3927,-1.3197,-1.6918;.3685,-1.6934,-1.2124;-1.0456,-1.1715,-.9822;-1.4702,.8151,1.0034; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 620.5769521469 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.477e-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 0.052 sec Total time needed 0.058 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 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.0423,2.6756,-1.4217;-1.8017,3.6069,-1.45;-1.3049,2.2258,-1.8645;.9208,1.5702,-.8489;.9407,-2.5009,.8299;-.1847,-2.6345,2.8971;-1.9013,-.8592,.6552;-2.84,-1.065,.7109;1.1373,1.8092,.1207;1.7602,1.0765,.5019;-1.4485,-1.5287,1.2061;.2101,1.7776,.5977;1.5779,-2.2274,.1372;2.1582,-2.9836,.0006;-1.1974,1.7584,1.0413;-1.6154,2.154,.2436;-.3933,-2.7695,1.9659;-.7575,-3.6602,1.9142;2.7064,.043,.9923;2.3468,-.8297,.6973;2.6674,.0248,1.9553;.3298,1.1637,-2.2074;.9591,1.1896,-2.9366;.0719,.2071,-2.0846;-.3927,-1.3197,-1.6918;.3685,-1.6934,-1.2124;-1.0456,-1.1715,-.9822;-1.4702,.8151,1.0034; 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 1993 GEPOL Volume 1047.5701 GEPOL Surface-area 829.3007 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -687.04756577 620.57695215 -1307.62451792 -2169.32730164 861.70278372 -0.14862273 -1369.65561159 682.60804582 2.00650376 45.000020083090 45.000020083090 90.000040166180 -45.132919191260 -4.028216105746 -49.161135297006 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -531.3801 -531.0414 -530.6386 -530.6219 -530.5816 -530.5698 -530.3262 -530.3138 -530.1283 -31.8774 -31.0496 -30.7089 -30.6034 -30.5104 -30.3554 -30.2398 -29.9293 -29.8607 -17.3024 -16.9031 -16.5866 -16.5593 -16.4119 -16.3754 -16.2788 -16.0660 -15.9704 -15.8242 -13.6829 -13.5496 -13.2005 -12.8475 -12.6441 -12.4878 -12.2214 -12.1249 -11.6849 -10.7439 -10.6143 -10.5061 -10.4347 -10.3707 -10.3022 -10.1250 -10.0539 2.6356 3.5250 4.0895 4.5650 4.7361 4.8999 6.0518 6.1952 6.3387 7.3386 7.4972 8.0610 8.2216 8.8485 9.0179 9.2482 9.3538 10.0413 10.4242 20.4146 21.6480 21.8300 22.2589 22.7733 23.1358 23.5214 23.6551 24.0976 24.5190 24.9231 25.1993 25.3662 25.6994 26.0115 26.3433 26.8287 26.9538 27.3406 27.7913 27.9588 28.0923 29.0424 29.4096 29.5051 29.8539 30.1965 30.5259 30.6869 31.3447 31.7267 31.7927 32.0722 32.6182 32.8048 33.1101 33.2632 33.5331 33.8260 34.2189 35.3311 36.3215 37.9588 38.2915 38.7614 39.4223 46.4948 46.6288 46.9248 47.0543 47.7095 47.7665 47.8989 47.9256 47.9879 48.0502 48.0651 48.1363 48.1655 48.2466 48.3035 48.4212 48.4620 48.4771 48.5288 48.7405 48.9140 49.1264 49.3369 49.9971 50.5104 50.6830 51.1307 51.9894 52.5264 53.0344 53.4184 53.7548 53.9269 54.6902 55.0799 64.9494 66.6337 67.8919 68.6556 68.7513 69.1400 69.7448 70.0868 72.1021 72.6004 73.0263 73.4702 73.7451 74.2268 74.8788 75.0822 75.6793 78.2314 78.3541 685.9368 688.3960 690.7934 691.6133 692.6571 695.0391 695.7254 695.7650 698.3194 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 23 24 25 26 27 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 H -0.894532 0.464993 0.461382 0.502235 0.481070 0.488186 -0.886140 0.474874 -0.908494 0.507289 0.478695 0.499787 -0.886720 0.477260 -0.933167 0.461405 -0.846404 0.487837 -0.904000 0.481148 0.474748 -0.899769 0.479332 0.481207 -0.928683 0.458284 0.457477 0.470701 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 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 H 8.8945 0.5350 0.5386 0.4978 0.5189 0.5118 8.8861 0.5251 8.9085 0.4927 0.5213 0.5002 8.8867 0.5227 8.9332 0.5386 8.8464 0.5122 8.9040 0.5189 0.5253 8.8998 0.5207 0.5188 8.9287 0.5417 0.5425 0.5293 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 1.0000 -0.8945 0.4650 0.4614 0.5022 0.4811 0.4882 -0.8861 0.4749 -0.9085 0.5073 0.4787 0.4998 -0.8867 0.4773 -0.9332 0.4614 -0.8464 0.4878 -0.9040 0.4811 0.4747 -0.8998 0.4793 0.4812 -0.9287 0.4583 0.4575 0.4707 1.6512 0.7683 0.8013 0.7748 0.7858 0.7463 1.7093 0.7596 1.6706 0.7697 0.7881 0.7760 1.7123 0.7576 1.6369 0.8116 1.7610 0.7464 1.6664 0.7923 0.7599 1.6984 0.7564 0.7937 1.6245 0.8089 0.8106 0.8018 1.6512 0.7683 0.8013 0.7748 0.7858 0.7463 1.7093 0.7596 1.6706 0.7697 0.7881 0.7760 1.7123 0.7576 1.6369 0.8116 1.7610 0.7464 1.6664 0.7923 0.7599 1.6984 0.7564 0.7937 1.6245 0.8089 0.8106 0.8018 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.7704 0.7097 0.1473 0.5585 0.2129 0.6539 0.1270 0.7456 0.7583 0.6622 0.1179 0.1365 0.5286 0.5213 0.2394 0.1221 0.2557 0.7561 0.1553 0.1113 0.6659 0.6643 0.7459 0.6348 0.7594 0.7534 0.6027 0.1879 0.6985 0.6940 0 1 0 2 0 15 3 8 3 21 4 12 4 16 5 16 6 7 6 10 6 26 6 27 8 9 8 11 9 18 10 16 11 14 12 13 12 19 12 25 14 15 14 27 16 17 18 19 18 20 21 22 21 23 23 24 24 25 24 26 -0.010821360 -686.977049177190 0.25314 0.50131 0.75445 -3.30780 -0.09802 -3.40581 1.68828 0.45550 2.14378 4.09445 10.40727 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 27 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 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 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.0422,2.6769,-1.4233;-1.7996,3.6076,-1.4522;-1.3053,2.2252,-1.865;.9227,1.5664,-.8476;.9403,-2.5029,.8263;-.1774,-2.6304,2.8947;-1.9017,-.8588,.6558;-2.8401,-1.0658,.7129;1.1364,1.8086,.1218;1.7641,1.0809,.5052;-1.4475,-1.5283,1.2057;.2088,1.7711,.5974;1.5777,-2.2283,.134;2.1596,-2.9835,-.0017;-1.1987,1.759,1.0403;-1.6164,2.154,.2421;-.3921,-2.7687,1.9653;-.7563,-3.6597,1.919;2.7053,.0409,.9933;2.3412,-.8302,.6996;2.6631,.0236,1.9563;.3304,1.1641,-2.2065;.9585,1.1908,-2.9366;.0745,.2071,-2.083;-.3944,-1.3181,-1.6917;.3671,-1.693,-1.2135;-1.0465,-1.1703,-.9813;-1.4717,.8157,1.0032; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 620.6137925851 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.480e-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 0.015 sec Total time needed 0.020 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.0422,2.6769,-1.4233;-1.7996,3.6076,-1.4522;-1.3053,2.2252,-1.865;.9227,1.5664,-.8476;.9403,-2.5029,.8263;-.1774,-2.6304,2.8947;-1.9017,-.8588,.6558;-2.8401,-1.0658,.7129;1.1364,1.8086,.1218;1.7641,1.0809,.5052;-1.4475,-1.5283,1.2057;.2088,1.7711,.5974;1.5777,-2.2283,.134;2.1596,-2.9835,-.0017;-1.1987,1.759,1.0403;-1.6164,2.154,.2421;-.3921,-2.7687,1.9653;-.7563,-3.6597,1.919;2.7053,.0409,.9933;2.3412,-.8302,.6996;2.6631,.0236,1.9563;.3304,1.1641,-2.2065;.9585,1.1908,-2.9366;.0745,.2071,-2.083;-.3944,-1.3181,-1.6917;.3671,-1.693,-1.2135;-1.0465,-1.1703,-.9813;-1.4717,.8157,1.0032; 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 1990 GEPOL Volume 1047.4733 GEPOL Surface-area 829.2272 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.6s -687.04751941 620.61379259 -1307.66131200 -2169.39209384 861.73078184 -0.14882778 -1369.65396521 682.60644580 2.00650605 45.000022029742 45.000022029742 90.000044059484 -45.132901697894 -4.028228116728 -49.161129814622 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 -531.3788 -531.0388 -530.6396 -530.6204 -530.5701 -530.5692 -530.3308 -530.3143 -530.1265 -31.8770 -31.0480 -30.7081 -30.6036 -30.5104 -30.3567 -30.2386 -29.9300 -29.8597 -17.3013 -16.9016 -16.5836 -16.5602 -16.4102 -16.3684 -16.2774 -16.0683 -15.9725 -15.8234 -13.6818 -13.5491 -13.2006 -12.8471 -12.6461 -12.4865 -12.2200 -12.1273 -11.6849 -10.7430 -10.6132 -10.5041 -10.4350 -10.3704 -10.3028 -10.1271 -10.0541 2.6348 3.5255 4.0909 4.5652 4.7359 4.8990 6.0516 6.1961 6.3401 7.3365 7.4982 8.0628 8.2223 8.8490 9.0217 9.2482 9.3567 10.0420 10.4226 20.4138 21.6591 21.8236 22.2573 22.7614 23.1348 23.5246 23.6487 24.1037 24.5201 24.9248 25.2024 25.3654 25.7051 26.0174 26.3476 26.8278 26.9520 27.3436 27.7932 27.9640 28.0984 29.0383 29.4196 29.4986 29.8553 30.1919 30.5282 30.6901 31.3450 31.7340 31.7944 32.0812 32.6119 32.8009 33.1072 33.2706 33.5338 33.8222 34.2112 35.3399 36.3444 37.9562 38.2975 38.7548 39.4160 46.4804 46.6471 46.9190 47.0574 47.7114 47.7660 47.8994 47.9267 47.9882 48.0506 48.0650 48.1363 48.1692 48.2465 48.3052 48.4216 48.4594 48.4781 48.5275 48.7411 48.9145 49.1294 49.3273 49.9935 50.5071 50.6900 51.1253 51.9925 52.5191 53.0469 53.4125 53.7633 53.9227 54.6856 55.0811 64.9472 66.6307 67.8986 68.6689 68.7561 69.1484 69.7508 70.0964 72.0978 72.6031 73.0200 73.4719 73.7347 74.2249 74.8679 75.0941 75.6918 78.2489 78.3351 685.9378 688.3946 690.8014 691.6210 692.6590 695.0508 695.7319 695.7711 698.3279 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 23 24 25 26 27 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 H -0.894601 0.465021 0.461357 0.502221 0.481099 0.488139 -0.886136 0.474893 -0.908515 0.507241 0.478699 0.499775 -0.886719 0.477271 -0.933128 0.461387 -0.846371 0.487886 -0.903844 0.481018 0.474658 -0.899773 0.479305 0.481246 -0.928657 0.458295 0.457479 0.470752 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 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 H 8.8946 0.5350 0.5386 0.4978 0.5189 0.5119 8.8861 0.5251 8.9085 0.4928 0.5213 0.5002 8.8867 0.5227 8.9331 0.5386 8.8464 0.5121 8.9038 0.5190 0.5253 8.8998 0.5207 0.5188 8.9287 0.5417 0.5425 0.5292 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 1.0000 -0.8946 0.4650 0.4614 0.5022 0.4811 0.4881 -0.8861 0.4749 -0.9085 0.5072 0.4787 0.4998 -0.8867 0.4773 -0.9331 0.4614 -0.8464 0.4879 -0.9038 0.4810 0.4747 -0.8998 0.4793 0.4812 -0.9287 0.4583 0.4575 0.4708 1.6511 0.7682 0.8013 0.7747 0.7858 0.7463 1.7094 0.7596 1.6705 0.7699 0.7881 0.7760 1.7123 0.7576 1.6369 0.8117 1.7610 0.7464 1.6666 0.7924 0.7599 1.6983 0.7564 0.7937 1.6245 0.8089 0.8106 0.8017 1.6511 0.7682 0.8013 0.7747 0.7858 0.7463 1.7094 0.7596 1.6705 0.7699 0.7881 0.7760 1.7123 0.7576 1.6369 0.8117 1.7610 0.7464 1.6666 0.7924 0.7599 1.6983 0.7564 0.7937 1.6245 0.8089 0.8106 0.8017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7704 0.7097 0.1472 0.5584 0.2130 0.6538 0.1271 0.7456 0.7582 0.6621 0.1179 0.1365 0.5287 0.5211 0.2395 0.1221 0.2558 0.7560 0.1554 0.1113 0.6659 0.6642 0.7458 0.6348 0.7595 0.7534 0.6026 0.1881 0.6985 0.6940 0 1 0 2 0 15 3 8 3 21 4 12 4 16 5 16 6 7 6 10 6 26 6 27 8 9 8 11 9 18 10 16 11 14 12 13 12 19 12 25 14 15 14 27 16 17 18 19 18 20 21 22 21 23 23 24 24 25 24 26 -0.010823889 -686.976994035494 0.26265 0.50180 0.76445 -3.31181 -0.09892 -3.41073 1.69506 0.45609 2.15115 4.10425 10.43218 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 27 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 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 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.0417,2.6766,-1.4255;-1.8016,3.6082,-1.4524;-1.3024,2.2278,-1.8657;.9211,1.5705,-.8475;.9417,-2.5028,.8236;-.176,-2.6284,2.8956;-1.901,-.859,.6569;-2.8396,-1.0651,.7131;1.1366,1.8074,.1229;1.7596,1.0744,.5035;-1.4481,-1.5294,1.2066;.2088,1.7744,.5985;1.5794,-2.2291,.1312;2.1597,-2.9853,-.0053;-1.1994,1.7596,1.0391;-1.6182,2.1525,.2405;-.388,-2.7667,1.9659;-.7528,-3.6574,1.9188;2.7033,.0383,.9945;2.3374,-.8331,.7059;2.6623,.0242,1.9569;.3308,1.1638,-2.2062;.9596,1.1898,-2.9357;.0753,.2069,-2.0818;-.3954,-1.3173,-1.6913;.3652,-1.6926,-1.2123;-1.0484,-1.1695,-.9816;-1.4688,.8151,1.0027; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 620.6860763315 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.476e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.019 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.0417,2.6766,-1.4255;-1.8016,3.6082,-1.4524;-1.3024,2.2278,-1.8657;.9211,1.5705,-.8475;.9417,-2.5028,.8236;-.176,-2.6284,2.8956;-1.901,-.859,.6569;-2.8396,-1.0651,.7131;1.1366,1.8074,.1229;1.7596,1.0744,.5035;-1.4481,-1.5294,1.2066;.2088,1.7744,.5985;1.5794,-2.2291,.1312;2.1597,-2.9853,-.0053;-1.1994,1.7596,1.0391;-1.6182,2.1525,.2405;-.388,-2.7667,1.9659;-.7528,-3.6574,1.9188;2.7033,.0383,.9945;2.3374,-.8331,.7059;2.6623,.0242,1.9569;.3308,1.1638,-2.2062;.9596,1.1898,-2.9357;.0753,.2069,-2.0818;-.3954,-1.3173,-1.6913;.3652,-1.6926,-1.2123;-1.0484,-1.1695,-.9816;-1.4688,.8151,1.0027; 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 1991 GEPOL Volume 1047.4438 GEPOL Surface-area 829.1209 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -687.04758887 620.68607633 -1307.73366520 -2169.53204896 861.79838376 -0.14889715 -1369.65930922 682.61172035 2.00649838 45.000021978655 45.000021978655 90.000043957310 -45.133337371520 -4.028281134228 -49.161618505748 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -531.3801 -531.0415 -530.6402 -530.6212 -530.5772 -530.5713 -530.3263 -530.3158 -530.1289 -31.8772 -31.0511 -30.7147 -30.6048 -30.5120 -30.3559 -30.2442 -29.9303 -29.8609 -17.3018 -16.9008 -16.5876 -16.5619 -16.4098 -16.3751 -16.2773 -16.0693 -15.9712 -15.8254 -13.6830 -13.5502 -13.2010 -12.8479 -12.6439 -12.4909 -12.2230 -12.1287 -11.6865 -10.7448 -10.6134 -10.5110 -10.4363 -10.3711 -10.3018 -10.1251 -10.0556 2.6350 3.5257 4.0943 4.5654 4.7376 4.8989 6.0528 6.1956 6.3408 7.3397 7.5011 8.0659 8.2222 8.8489 9.0278 9.2488 9.3597 10.0431 10.4266 20.4186 21.6485 21.8243 22.2638 22.7598 23.1398 23.5220 23.6487 24.0977 24.5260 24.9226 25.2046 25.3724 25.7052 26.0201 26.3504 26.8294 26.9534 27.3405 27.7918 27.9590 28.1105 29.0397 29.4096 29.5057 29.8556 30.1956 30.5328 30.6881 31.3419 31.7327 31.8059 32.0800 32.6147 32.7996 33.1050 33.2790 33.5339 33.8326 34.2194 35.3381 36.3271 37.9613 38.2929 38.7646 39.4210 46.4923 46.6310 46.9244 47.0556 47.7081 47.7583 47.8968 47.9254 47.9868 48.0498 48.0646 48.1371 48.1658 48.2457 48.3060 48.4213 48.4625 48.4773 48.5295 48.7400 48.9145 49.1278 49.3297 49.9984 50.5098 50.6963 51.1253 51.9953 52.5199 53.0411 53.4109 53.7558 53.9204 54.6949 55.0797 64.9515 66.6419 67.9052 68.7087 68.7603 69.1632 69.7506 70.0986 72.1022 72.5993 73.0210 73.4687 73.7357 74.2288 74.8761 75.0993 75.7132 78.2351 78.3475 685.9382 688.4021 690.8061 691.6183 692.6637 695.0503 695.7386 695.7841 698.3196 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 23 24 25 26 27 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 H -0.894632 0.464974 0.461371 0.502244 0.481171 0.488161 -0.886116 0.474901 -0.908534 0.507265 0.478692 0.499769 -0.886724 0.477346 -0.933123 0.461344 -0.846384 0.487864 -0.903866 0.481037 0.474552 -0.899843 0.479302 0.481238 -0.928683 0.458315 0.457551 0.470807 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 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 H 8.8946 0.5350 0.5386 0.4978 0.5188 0.5118 8.8861 0.5251 8.9085 0.4927 0.5213 0.5002 8.8867 0.5227 8.9331 0.5387 8.8464 0.5121 8.9039 0.5190 0.5254 8.8998 0.5207 0.5188 8.9287 0.5417 0.5424 0.5292 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 1.0000 -0.8946 0.4650 0.4614 0.5022 0.4812 0.4882 -0.8861 0.4749 -0.9085 0.5073 0.4787 0.4998 -0.8867 0.4773 -0.9331 0.4613 -0.8464 0.4879 -0.9039 0.4810 0.4746 -0.8998 0.4793 0.4812 -0.9287 0.4583 0.4576 0.4708 1.6511 0.7683 0.8013 0.7748 0.7857 0.7463 1.7094 0.7596 1.6705 0.7698 0.7881 0.7760 1.7124 0.7576 1.6369 0.8117 1.7610 0.7464 1.6665 0.7924 0.7600 1.6983 0.7564 0.7937 1.6245 0.8089 0.8105 0.8017 1.6511 0.7683 0.8013 0.7748 0.7857 0.7463 1.7094 0.7596 1.6705 0.7698 0.7881 0.7760 1.7124 0.7576 1.6369 0.8117 1.7610 0.7464 1.6665 0.7924 0.7600 1.6983 0.7564 0.7937 1.6245 0.8089 0.8105 0.8017 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.7704 0.7096 0.1472 0.5584 0.2129 0.6537 0.1271 0.7456 0.7582 0.6622 0.1179 0.1365 0.5286 0.5212 0.2395 0.1221 0.2557 0.7560 0.1556 0.1114 0.6660 0.6641 0.7458 0.6346 0.7597 0.7534 0.6024 0.1882 0.6984 0.6939 0 1 0 2 0 15 3 8 3 21 4 12 4 16 5 16 6 7 6 10 6 26 6 27 8 9 8 11 9 18 10 16 11 14 12 13 12 19 12 25 14 15 14 27 16 17 18 19 18 20 21 22 21 23 23 24 24 25 24 26 -0.010826789 -686.977059697613 0.25262 0.50172 0.75434 -3.30688 -0.09950 -3.40638 1.69941 0.45633 2.15574 4.10118 10.42437 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 27 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 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 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.0411,2.6774,-1.4268;-1.8,3.6089,-1.4545;-1.3024,2.2276,-1.867;.9216,1.5675,-.8463;.9427,-2.5027,.8223;-.1707,-2.625,2.8948;-1.901,-.8593,.6573;-2.8394,-1.0661,.7147;1.1362,1.8067,.1238;1.7593,1.075,.5064;-1.4469,-1.5284,1.2077;.2079,1.7741,.5987;1.5795,-2.2294,.129;2.1595,-2.9858,-.0081;-1.2003,1.7594,1.0385;-1.6175,2.1538,.2398;-.3855,-2.7651,1.966;-.7499,-3.6561,1.9217;2.7012,.0375,.9982;2.3405,-.8338,.7019;2.6539,.0177,1.9603;.3315,1.1643,-2.2057;.9605,1.189,-2.9351;.072,.2081,-2.0828;-.3963,-1.3162,-1.6912;.3647,-1.6917,-1.2129;-1.0488,-1.1688,-.981;-1.4715,.8155,1.0012; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 620.7303564653 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.477e-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 0.099 sec Total time needed 0.183 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 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.0411,2.6774,-1.4268;-1.8,3.6089,-1.4545;-1.3024,2.2276,-1.867;.9216,1.5675,-.8463;.9427,-2.5027,.8223;-.1707,-2.625,2.8948;-1.901,-.8593,.6573;-2.8394,-1.0661,.7147;1.1362,1.8067,.1238;1.7593,1.075,.5064;-1.4469,-1.5284,1.2077;.2079,1.7741,.5987;1.5795,-2.2294,.129;2.1595,-2.9858,-.0081;-1.2003,1.7594,1.0385;-1.6175,2.1538,.2398;-.3855,-2.7651,1.966;-.7499,-3.6561,1.9217;2.7012,.0375,.9982;2.3405,-.8338,.7019;2.6539,.0177,1.9603;.3315,1.1643,-2.2057;.9605,1.189,-2.9351;.072,.2081,-2.0828;-.3963,-1.3162,-1.6912;.3647,-1.6917,-1.2129;-1.0488,-1.1688,-.981;-1.4715,.8155,1.0012; 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 1990 GEPOL Volume 1047.3877 GEPOL Surface-area 828.9895 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.4s -687.04758038 620.73035647 -1307.77793684 -2169.61945472 861.84151788 -0.14885534 -1369.65814896 682.61056859 2.00650006 45.000019518716 45.000019518716 90.000039037432 -45.133251643184 -4.028288510436 -49.161540153621 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -531.3784 -531.0402 -530.6407 -530.6199 -530.5732 -530.5724 -530.3265 -530.3161 -530.1285 -31.8765 -31.0512 -30.7128 -30.6043 -30.5119 -30.3553 -30.2421 -29.9300 -29.8604 -17.3025 -16.9012 -16.5868 -16.5623 -16.4100 -16.3716 -16.2776 -16.0697 -15.9695 -15.8260 -13.6830 -13.5510 -13.2017 -12.8481 -12.6445 -12.4891 -12.2228 -12.1280 -11.6857 -10.7446 -10.6135 -10.5067 -10.4361 -10.3715 -10.3022 -10.1255 -10.0541 2.6347 3.5258 4.0953 4.5662 4.7371 4.8984 6.0535 6.1964 6.3423 7.3392 7.5009 8.0674 8.2222 8.8516 9.0236 9.2501 9.3603 10.0448 10.4263 20.4116 21.6506 21.8235 22.2593 22.7646 23.1389 23.5221 23.6475 24.1019 24.5230 24.9225 25.2055 25.3705 25.7072 26.0165 26.3468 26.8298 26.9521 27.3408 27.7908 27.9621 28.1075 29.0406 29.4154 29.5034 29.8589 30.1930 30.5337 30.6878 31.3382 31.7330 31.8008 32.0834 32.6126 32.8006 33.1086 33.2759 33.5332 33.8298 34.2237 35.3458 36.3287 37.9627 38.2960 38.7569 39.4246 46.4906 46.6358 46.9232 47.0570 47.7078 47.7600 47.8970 47.9264 47.9857 48.0493 48.0638 48.1361 48.1672 48.2466 48.3052 48.4206 48.4616 48.4786 48.5300 48.7397 48.9144 49.1279 49.3299 49.9975 50.5108 50.6906 51.1275 51.9951 52.5197 53.0400 53.4146 53.7586 53.9217 54.6952 55.0787 64.9523 66.6397 67.9058 68.6902 68.7624 69.1556 69.7501 70.0947 72.1032 72.6079 73.0240 73.4643 73.7408 74.2373 74.8815 75.1011 75.7058 78.2412 78.3549 685.9386 688.4011 690.8057 691.6246 692.6615 695.0527 695.7366 695.7776 698.3237 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 23 24 25 26 27 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 H -0.894657 0.464985 0.461345 0.502225 0.481140 0.488142 -0.886073 0.474926 -0.908564 0.507248 0.478694 0.499773 -0.886748 0.477356 -0.933131 0.461352 -0.846350 0.487877 -0.903770 0.480926 0.474584 -0.899826 0.479304 0.481258 -0.928723 0.458302 0.457582 0.470823 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 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 H 8.8947 0.5350 0.5387 0.4978 0.5189 0.5119 8.8861 0.5251 8.9086 0.4928 0.5213 0.5002 8.8867 0.5226 8.9331 0.5386 8.8463 0.5121 8.9038 0.5191 0.5254 8.8998 0.5207 0.5187 8.9287 0.5417 0.5424 0.5292 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 1.0000 -0.8947 0.4650 0.4613 0.5022 0.4811 0.4881 -0.8861 0.4749 -0.9086 0.5072 0.4787 0.4998 -0.8867 0.4774 -0.9331 0.4614 -0.8463 0.4879 -0.9038 0.4809 0.4746 -0.8998 0.4793 0.4813 -0.9287 0.4583 0.4576 0.4708 1.6510 0.7683 0.8014 0.7748 0.7857 0.7463 1.7095 0.7595 1.6705 0.7699 0.7881 0.7760 1.7124 0.7576 1.6369 0.8117 1.7611 0.7464 1.6666 0.7925 0.7600 1.6983 0.7564 0.7936 1.6245 0.8089 0.8105 0.8016 1.6510 0.7683 0.8014 0.7748 0.7857 0.7463 1.7095 0.7595 1.6705 0.7699 0.7881 0.7760 1.7124 0.7576 1.6369 0.8117 1.7611 0.7464 1.6666 0.7925 0.7600 1.6983 0.7564 0.7936 1.6245 0.8089 0.8105 0.8016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7704 0.7096 0.1472 0.5584 0.2130 0.6536 0.1271 0.7456 0.7582 0.6622 0.1180 0.1366 0.5287 0.5212 0.2395 0.1221 0.2558 0.7560 0.1556 0.1114 0.6660 0.6641 0.7458 0.6348 0.7596 0.7534 0.6024 0.1882 0.6984 0.6938 0 1 0 2 0 15 3 8 3 21 4 12 4 16 5 16 6 7 6 10 6 26 6 27 8 9 8 11 9 18 10 16 11 14 12 13 12 19 12 25 14 15 14 27 16 17 18 19 18 20 21 22 21 23 23 24 24 25 24 26 -0.010828466 -686.977043612009 0.25390 0.50153 0.75543 -3.31106 -0.10033 -3.41138 1.69515 0.45689 2.15205 4.10360 10.43052 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 27 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 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 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.0406,2.6779,-1.428;-1.7988,3.6091,-1.4553;-1.3021,2.2275,-1.868;.9217,1.5683,-.846;.9418,-2.5056,.8201;-.1668,-2.6229,2.8942;-1.901,-.859,.6579;-2.8393,-1.0666,.7155;1.1357,1.8065,.1245;1.7586,1.0744,.5068;-1.4461,-1.5281,1.2075;.2071,1.7735,.5987;1.5782,-2.2305,.1272;2.1605,-2.9853,-.0094;-1.2012,1.7595,1.038;-1.6179,2.1536,.2388;-.3843,-2.7644,1.9661;-.7485,-3.6556,1.924;2.6996,.0358,.9986;2.3363,-.8354,.7049;2.6555,.0185,1.9611;.3315,1.1645,-2.2052;.9599,1.1909,-2.9351;.0754,.2075,-2.0814;-.3972,-1.3156,-1.6915;.3638,-1.6926,-1.2143;-1.0487,-1.1676,-.9805;-1.4732,.8158,1.0016; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 620.7608399703 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.478e-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 0.020 sec Total time needed 0.027 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 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.0406,2.6779,-1.428;-1.7988,3.6091,-1.4553;-1.3021,2.2275,-1.868;.9217,1.5683,-.846;.9418,-2.5056,.8201;-.1668,-2.6229,2.8942;-1.901,-.859,.6579;-2.8393,-1.0666,.7155;1.1357,1.8065,.1245;1.7586,1.0744,.5068;-1.4461,-1.5281,1.2075;.2071,1.7735,.5987;1.5782,-2.2305,.1272;2.1605,-2.9853,-.0094;-1.2012,1.7595,1.038;-1.6179,2.1536,.2388;-.3843,-2.7644,1.9661;-.7485,-3.6556,1.924;2.6996,.0358,.9986;2.3363,-.8354,.7049;2.6555,.0185,1.9611;.3315,1.1645,-2.2052;.9599,1.1909,-2.9351;.0754,.2075,-2.0814;-.3972,-1.3156,-1.6915;.3638,-1.6926,-1.2143;-1.0487,-1.1676,-.9805;-1.4732,.8158,1.0016; 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 1989 GEPOL Volume 1047.3248 GEPOL Surface-area 828.9074 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.4s -687.04758971 620.76083997 -1307.80842968 -2169.68207731 861.87364763 -0.14890813 -1369.65719159 682.60960188 2.00650150 45.000020806041 45.000020806041 90.000041612082 -45.133209851268 -4.028301844425 -49.161511695692 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 -531.3791 -531.0412 -530.6387 -530.6206 -530.5714 -530.5713 -530.3263 -530.3158 -530.1268 -31.8765 -31.0512 -30.7111 -30.6043 -30.5117 -30.3548 -30.2405 -29.9298 -29.8597 -17.3023 -16.9013 -16.5864 -16.5631 -16.4093 -16.3716 -16.2782 -16.0704 -15.9704 -15.8258 -13.6816 -13.5509 -13.1987 -12.8472 -12.6445 -12.4882 -12.2213 -12.1277 -11.6848 -10.7448 -10.6126 -10.5068 -10.4356 -10.3709 -10.3021 -10.1257 -10.0546 2.6349 3.5261 4.0955 4.5660 4.7364 4.8979 6.0528 6.1961 6.3427 7.3389 7.5026 8.0692 8.2222 8.8523 9.0264 9.2518 9.3612 10.0451 10.4261 20.4143 21.6515 21.8235 22.2602 22.7623 23.1403 23.5242 23.6480 24.1011 24.5237 24.9228 25.2049 25.3696 25.7051 26.0173 26.3465 26.8270 26.9510 27.3392 27.7899 27.9610 28.1070 29.0389 29.4157 29.5077 29.8585 30.1924 30.5376 30.6893 31.3384 31.7340 31.8036 32.0873 32.6080 32.7986 33.1051 33.2797 33.5368 33.8309 34.2177 35.3462 36.3358 37.9617 38.2938 38.7564 39.4215 46.4884 46.6371 46.9245 47.0574 47.7077 47.7641 47.8963 47.9267 47.9880 48.0504 48.0659 48.1375 48.1683 48.2470 48.3061 48.4200 48.4620 48.4774 48.5303 48.7402 48.9147 49.1303 49.3310 49.9972 50.5091 50.6951 51.1291 51.9937 52.5197 53.0414 53.4097 53.7609 53.9188 54.6959 55.0773 64.9512 66.6422 67.9097 68.6997 68.7664 69.1679 69.7537 70.1026 72.0987 72.6066 73.0183 73.4656 73.7456 74.2312 74.8769 75.0946 75.7149 78.2394 78.3508 685.9390 688.4016 690.8073 691.6281 692.6642 695.0557 695.7382 695.7866 698.3230 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 23 24 25 26 27 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 H -0.894703 0.464960 0.461348 0.502208 0.481172 0.488165 -0.886062 0.474942 -0.908558 0.507252 0.478707 0.499784 -0.886767 0.477344 -0.933143 0.461353 -0.846339 0.487891 -0.903845 0.480982 0.474537 -0.899850 0.479289 0.481321 -0.928747 0.458333 0.457584 0.470842 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 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 H 8.8947 0.5350 0.5387 0.4978 0.5188 0.5118 8.8861 0.5251 8.9086 0.4927 0.5213 0.5002 8.8868 0.5227 8.9331 0.5386 8.8463 0.5121 8.9038 0.5190 0.5255 8.8998 0.5207 0.5187 8.9287 0.5417 0.5424 0.5292 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 1.0000 -0.8947 0.4650 0.4613 0.5022 0.4812 0.4882 -0.8861 0.4749 -0.9086 0.5073 0.4787 0.4998 -0.8868 0.4773 -0.9331 0.4614 -0.8463 0.4879 -0.9038 0.4810 0.4745 -0.8998 0.4793 0.4813 -0.9287 0.4583 0.4576 0.4708 1.6510 0.7683 0.8014 0.7748 0.7857 0.7463 1.7095 0.7595 1.6705 0.7699 0.7881 0.7760 1.7123 0.7576 1.6369 0.8117 1.7611 0.7464 1.6665 0.7925 0.7600 1.6983 0.7564 0.7936 1.6245 0.8089 0.8105 0.8016 1.6510 0.7683 0.8014 0.7748 0.7857 0.7463 1.7095 0.7595 1.6705 0.7699 0.7881 0.7760 1.7123 0.7576 1.6369 0.8117 1.7611 0.7464 1.6665 0.7925 0.7600 1.6983 0.7564 0.7936 1.6245 0.8089 0.8105 0.8016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7704 0.7095 0.1472 0.5584 0.2130 0.6535 0.1272 0.7456 0.7582 0.6622 0.1180 0.1366 0.5287 0.5211 0.2394 0.1221 0.2558 0.7560 0.1556 0.1114 0.6660 0.6640 0.7458 0.6346 0.7597 0.7534 0.6022 0.1883 0.6983 0.6938 0 1 0 2 0 15 3 8 3 21 4 12 4 16 5 16 6 7 6 10 6 26 6 27 8 9 8 11 9 18 10 16 11 14 12 13 12 19 12 25 14 15 14 27 16 17 18 19 18 20 21 22 21 23 23 24 24 25 24 26 -0.010829411 -686.977041303910 0.26326 0.50176 0.76502 -3.30929 -0.10103 -3.41032 1.69894 0.45782 2.15677 4.10697 10.43909 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 27 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 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 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.0399,2.6781,-1.43;-1.7992,3.6096,-1.4563;-1.2996,2.2289,-1.8684;.9221,1.568,-.8452;.9424,-2.5053,.8187;-.163,-2.6203,2.894;-1.9007,-.8589,.6586;-2.839,-1.0663,.7166;1.1352,1.8058,.1255;1.7582,1.0738,.508;-1.4455,-1.528,1.208;.2062,1.772,.5989;1.5784,-2.2314,.1248;2.1596,-2.987,-.0122;-1.2024,1.7601,1.037;-1.6198,2.1525,.2374;-.3815,-2.763,1.9664;-.7458,-3.6542,1.9259;2.698,.0341,1.0004;2.3345,-.8367,.7054;2.6515,.0166,1.9629;.3323,1.165,-2.2048;.961,1.19,-2.9344;.0733,.2086,-2.0815;-.3979,-1.3147,-1.6915;.3634,-1.691,-1.2143;-1.0499,-1.168,-.9807;-1.4723,.8157,1.0017; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 620.7999273902 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.478e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.043 sec Total time needed 0.095 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 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.0399,2.6781,-1.43;-1.7992,3.6096,-1.4563;-1.2996,2.2289,-1.8684;.9221,1.568,-.8452;.9424,-2.5053,.8187;-.163,-2.6203,2.894;-1.9007,-.8589,.6586;-2.839,-1.0663,.7166;1.1352,1.8058,.1255;1.7582,1.0738,.508;-1.4455,-1.528,1.208;.2062,1.772,.5989;1.5784,-2.2314,.1248;2.1596,-2.987,-.0122;-1.2024,1.7601,1.037;-1.6198,2.1525,.2374;-.3815,-2.763,1.9664;-.7458,-3.6542,1.9259;2.698,.0341,1.0004;2.3345,-.8367,.7054;2.6515,.0166,1.9629;.3323,1.165,-2.2048;.961,1.19,-2.9344;.0733,.2086,-2.0815;-.3979,-1.3147,-1.6915;.3634,-1.691,-1.2143;-1.0499,-1.168,-.9807;-1.4723,.8157,1.0017; 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 1991 GEPOL Volume 1047.3193 GEPOL Surface-area 828.8163 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -687.04763694 620.79992739 -1307.84756433 -2169.75563222 861.90806789 -0.14898947 -1369.65745973 682.60982278 2.00650125 45.000021829461 45.000021829461 90.000043658922 -45.133119813178 -4.028308619896 -49.161428433074 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -531.3790 -531.0429 -530.6399 -530.6220 -530.5758 -530.5728 -530.3245 -530.3158 -530.1296 -31.8763 -31.0523 -30.7117 -30.6048 -30.5122 -30.3546 -30.2409 -29.9299 -29.8602 -17.3016 -16.9002 -16.5875 -16.5650 -16.4103 -16.3731 -16.2781 -16.0718 -15.9698 -15.8271 -13.6816 -13.5518 -13.1992 -12.8477 -12.6445 -12.4888 -12.2210 -12.1283 -11.6848 -10.7457 -10.6132 -10.5083 -10.4364 -10.3715 -10.3021 -10.1251 -10.0549 2.6340 3.5263 4.0961 4.5659 4.7359 4.8977 6.0527 6.1961 6.3433 7.3382 7.5056 8.0708 8.2217 8.8519 9.0267 9.2508 9.3622 10.0444 10.4238 20.4142 21.6553 21.8211 22.2610 22.7597 23.1401 23.5251 23.6466 24.1013 24.5246 24.9199 25.2037 25.3724 25.7065 26.0205 26.3471 26.8257 26.9502 27.3389 27.7912 27.9603 28.1064 29.0385 29.4159 29.5037 29.8597 30.1908 30.5394 30.6898 31.3376 31.7344 31.8033 32.0892 32.6063 32.7973 33.1061 33.2833 33.5370 33.8344 34.2197 35.3485 36.3330 37.9617 38.2913 38.7565 39.4257 46.4881 46.6378 46.9228 47.0564 47.7068 47.7639 47.8952 47.9274 47.9875 48.0498 48.0652 48.1371 48.1674 48.2471 48.3059 48.4200 48.4613 48.4786 48.5307 48.7393 48.9149 49.1301 49.3280 49.9970 50.5097 50.6952 51.1260 51.9954 52.5187 53.0442 53.4086 53.7584 53.9182 54.6957 55.0780 64.9509 66.6540 67.9104 68.7002 68.7646 69.1713 69.7494 70.0992 72.0981 72.6049 73.0204 73.4640 73.7502 74.2376 74.8704 75.0960 75.7165 78.2352 78.3478 685.9375 688.4018 690.8119 691.6292 692.6652 695.0553 695.7386 695.7827 698.3230 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 23 24 25 26 27 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 H -0.894775 0.464913 0.461374 0.502222 0.481211 0.488183 -0.886060 0.474957 -0.908541 0.507242 0.478719 0.499778 -0.886810 0.477358 -0.933117 0.461324 -0.846346 0.487913 -0.903901 0.480939 0.474563 -0.899855 0.479314 0.481320 -0.928774 0.458379 0.457593 0.470876 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 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 H 8.8948 0.5351 0.5386 0.4978 0.5188 0.5118 8.8861 0.5250 8.9085 0.4928 0.5213 0.5002 8.8868 0.5226 8.9331 0.5387 8.8463 0.5121 8.9039 0.5191 0.5254 8.8999 0.5207 0.5187 8.9288 0.5416 0.5424 0.5291 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 1.0000 -0.8948 0.4649 0.4614 0.5022 0.4812 0.4882 -0.8861 0.4750 -0.9085 0.5072 0.4787 0.4998 -0.8868 0.4774 -0.9331 0.4613 -0.8463 0.4879 -0.9039 0.4809 0.4746 -0.8999 0.4793 0.4813 -0.9288 0.4584 0.4576 0.4709 1.6509 0.7683 0.8014 0.7747 0.7856 0.7463 1.7095 0.7595 1.6705 0.7699 0.7880 0.7760 1.7123 0.7576 1.6369 0.8118 1.7611 0.7464 1.6664 0.7925 0.7600 1.6984 0.7564 0.7936 1.6245 0.8089 0.8105 0.8016 1.6509 0.7683 0.8014 0.7747 0.7856 0.7463 1.7095 0.7595 1.6705 0.7699 0.7880 0.7760 1.7123 0.7576 1.6369 0.8118 1.7611 0.7464 1.6664 0.7925 0.7600 1.6984 0.7564 0.7936 1.6245 0.8089 0.8105 0.8016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7705 0.7094 0.1471 0.5584 0.2130 0.6534 0.1273 0.7456 0.7582 0.6622 0.1180 0.1366 0.5288 0.5210 0.2394 0.1220 0.2558 0.7560 0.1557 0.1115 0.6661 0.6639 0.7458 0.6346 0.7596 0.7534 0.6021 0.1884 0.6982 0.6938 0 1 0 2 0 15 3 8 3 21 4 12 4 16 5 16 6 7 6 10 6 26 6 27 8 9 8 11 9 18 10 16 11 14 12 13 12 19 12 25 14 15 14 27 16 17 18 19 18 20 21 22 21 23 23 24 24 25 24 26 -0.010831716 -686.977077950024 0.26056 0.50148 0.76205 -3.31031 -0.10192 -3.41223 1.70209 0.45854 2.16063 4.11003 10.44686 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 27 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 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 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.0387,2.6791,-1.4314;-1.7965,3.6102,-1.4593;-1.2996,2.2281,-1.8701;.9217,1.567,-.8439;.9429,-2.5059,.8157;-.1561,-2.6162,2.8935;-1.9005,-.8593,.6593;-2.8385,-1.0676,.7183;1.1344,1.8047,.1269;1.7563,1.0722,.5101;-1.4441,-1.527,1.2093;.205,1.7721,.5997;1.5785,-2.2323,.1212;2.1595,-2.9879,-.0161;-1.2038,1.7602,1.0363;-1.6198,2.1541,.2368;-.3775,-2.761,1.9669;-.7418,-3.6523,1.9295;2.6951,.0317,1.0038;2.3333,-.8384,.7053;2.6446,.0123,1.9659;.3324,1.1654,-2.2042;.9612,1.1912,-2.9337;.0746,.2087,-2.0808;-.3992,-1.3135,-1.6919;.3615,-1.6916,-1.2152;-1.0508,-1.166,-.9808;-1.4743,.816,.9995; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 620.8693913545 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.478e-02 Time for diagonalization 0.015 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.028 sec Total time needed 0.089 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 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.0387,2.6791,-1.4314;-1.7965,3.6102,-1.4593;-1.2996,2.2281,-1.8701;.9217,1.567,-.8439;.9429,-2.5059,.8157;-.1561,-2.6162,2.8935;-1.9005,-.8593,.6593;-2.8385,-1.0676,.7183;1.1344,1.8047,.1269;1.7563,1.0722,.5101;-1.4441,-1.527,1.2093;.205,1.7721,.5997;1.5785,-2.2323,.1212;2.1595,-2.9879,-.0161;-1.2038,1.7602,1.0363;-1.6198,2.1541,.2368;-.3775,-2.761,1.9669;-.7418,-3.6523,1.9295;2.6951,.0317,1.0038;2.3333,-.8384,.7053;2.6446,.0123,1.9659;.3324,1.1654,-2.2042;.9612,1.1912,-2.9337;.0746,.2087,-2.0808;-.3992,-1.3135,-1.6919;.3615,-1.6916,-1.2152;-1.0508,-1.166,-.9808;-1.4743,.816,.9995; 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 1989 GEPOL Volume 1047.2467 GEPOL Surface-area 828.6723 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -687.04763490 620.86939135 -1307.91702625 -2169.89013788 861.97311162 -0.14904746 -1369.65758508 682.60995018 2.00650105 45.000020388622 45.000020388622 90.000040777245 -45.133196181952 -4.028334494372 -49.161530676323 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -531.3800 -531.0425 -530.6377 -530.6199 -530.5747 -530.5746 -530.3242 -530.3165 -530.1272 -31.8765 -31.0527 -30.7117 -30.6048 -30.5127 -30.3540 -30.2403 -29.9297 -29.8594 -17.3018 -16.9007 -16.5876 -16.5660 -16.4100 -16.3739 -16.2780 -16.0730 -15.9698 -15.8269 -13.6810 -13.5520 -13.1986 -12.8472 -12.6450 -12.4888 -12.2216 -12.1272 -11.6842 -10.7459 -10.6130 -10.5077 -10.4365 -10.3711 -10.3022 -10.1245 -10.0545 2.6334 3.5266 4.0982 4.5664 4.7356 4.8975 6.0532 6.1963 6.3448 7.3377 7.5080 8.0741 8.2204 8.8534 9.0271 9.2532 9.3644 10.0457 10.4235 20.4125 21.6521 21.8225 22.2604 22.7612 23.1403 23.5262 23.6450 24.1048 24.5248 24.9196 25.2043 25.3705 25.7063 26.0184 26.3461 26.8251 26.9487 27.3385 27.7911 27.9606 28.1091 29.0369 29.4175 29.5101 29.8598 30.1874 30.5426 30.6908 31.3350 31.7370 31.8078 32.0941 32.6047 32.7953 33.1046 33.2842 33.5360 33.8365 34.2223 35.3536 36.3362 37.9636 38.2965 38.7524 39.4304 46.4873 46.6389 46.9233 47.0582 47.7065 47.7639 47.8947 47.9285 47.9880 48.0500 48.0653 48.1373 48.1679 48.2470 48.3063 48.4195 48.4611 48.4785 48.5311 48.7397 48.9153 49.1292 49.3281 49.9966 50.5101 50.6963 51.1275 51.9965 52.5180 53.0417 53.4086 53.7616 53.9176 54.7007 55.0770 64.9512 66.6551 67.9130 68.6991 68.7677 69.1755 69.7548 70.1036 72.0981 72.6092 73.0221 73.4598 73.7524 74.2374 74.8813 75.1030 75.7250 78.2296 78.3494 685.9385 688.4044 690.8131 691.6353 692.6638 695.0612 695.7408 695.7894 698.3225 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 23 24 25 26 27 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 H -0.894841 0.464917 0.461337 0.502216 0.481249 0.488176 -0.886009 0.474997 -0.908546 0.507236 0.478719 0.499768 -0.886852 0.477355 -0.933133 0.461322 -0.846337 0.487946 -0.903906 0.480869 0.474565 -0.899868 0.479305 0.481367 -0.928791 0.458395 0.457615 0.470929 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 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 H 8.8948 0.5351 0.5387 0.4978 0.5188 0.5118 8.8860 0.5250 8.9085 0.4928 0.5213 0.5002 8.8869 0.5226 8.9331 0.5387 8.8463 0.5121 8.9039 0.5191 0.5254 8.8999 0.5207 0.5186 8.9288 0.5416 0.5424 0.5291 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 1.0000 -0.8948 0.4649 0.4613 0.5022 0.4812 0.4882 -0.8860 0.4750 -0.9085 0.5072 0.4787 0.4998 -0.8869 0.4774 -0.9331 0.4613 -0.8463 0.4879 -0.9039 0.4809 0.4746 -0.8999 0.4793 0.4814 -0.9288 0.4584 0.4576 0.4709 1.6508 0.7683 0.8014 0.7747 0.7856 0.7463 1.7096 0.7595 1.6705 0.7699 0.7880 0.7759 1.7123 0.7576 1.6369 0.8118 1.7611 0.7463 1.6664 0.7926 0.7600 1.6984 0.7564 0.7935 1.6245 0.8089 0.8105 0.8016 1.6508 0.7683 0.8014 0.7747 0.7856 0.7463 1.7096 0.7595 1.6705 0.7699 0.7880 0.7759 1.7123 0.7576 1.6369 0.8118 1.7611 0.7463 1.6664 0.7926 0.7600 1.6984 0.7564 0.7935 1.6245 0.8089 0.8105 0.8016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7705 0.7093 0.1471 0.5583 0.2130 0.6532 0.1274 0.7456 0.7581 0.6623 0.1179 0.1367 0.5289 0.5210 0.2393 0.1219 0.2559 0.7560 0.1558 0.1116 0.6661 0.6638 0.7458 0.6346 0.7596 0.7534 0.6020 0.1885 0.6981 0.6938 0 1 0 2 0 15 3 8 3 21 4 12 4 16 5 16 6 7 6 10 6 26 6 27 8 9 8 11 9 18 10 16 11 14 12 13 12 19 12 25 14 15 14 27 16 17 18 19 18 20 21 22 21 23 23 24 24 25 24 26 -0.010834874 -686.977062577254 0.26286 0.50125 0.76411 -3.31065 -0.10280 -3.41345 1.70059 0.45933 2.15992 4.11105 10.44947 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 27 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 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 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.038,2.679,-1.4331;-1.7962,3.6103,-1.459;-1.2977,2.229,-1.8707;.9217,1.5658,-.8432;.9425,-2.5077,.8144;-.1532,-2.6148,2.8935;-1.9005,-.8589,.66;-2.8383,-1.0681,.7188;1.1338,1.8045,.1275;1.7554,1.0723,.5117;-1.4435,-1.5268,1.2094;.2041,1.7723,.5998;1.5774,-2.2326,.1199;2.1602,-2.9869,-.0175;-1.2046,1.7605,1.0358;-1.6192,2.1541,.2354;-.376,-2.7601,1.9673;-.7399,-3.6516,1.931;2.6932,.0307,1.0049;2.3318,-.8394,.7059;2.6448,.0103,1.9669;.3329,1.1656,-2.204;.9619,1.1906,-2.9334;.0723,.2094,-2.0819;-.3998,-1.3132,-1.6922;.3619,-1.691,-1.2166;-1.0504,-1.1661,-.9802;-1.4769,.8168,1.0002; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 620.9068437712 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.478e-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 0.022 sec Total time needed 0.028 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 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.038,2.679,-1.4331;-1.7962,3.6103,-1.459;-1.2977,2.229,-1.8707;.9217,1.5658,-.8432;.9425,-2.5077,.8144;-.1532,-2.6148,2.8935;-1.9005,-.8589,.66;-2.8383,-1.0681,.7188;1.1338,1.8045,.1275;1.7554,1.0723,.5117;-1.4435,-1.5268,1.2094;.2041,1.7723,.5998;1.5774,-2.2326,.1199;2.1602,-2.9869,-.0175;-1.2046,1.7605,1.0358;-1.6192,2.1541,.2354;-.376,-2.7601,1.9673;-.7399,-3.6516,1.931;2.6932,.0307,1.0049;2.3318,-.8394,.7059;2.6448,.0103,1.9669;.3329,1.1656,-2.204;.9619,1.1906,-2.9334;.0723,.2094,-2.0819;-.3998,-1.3132,-1.6922;.3619,-1.691,-1.2166;-1.0504,-1.1661,-.9802;-1.4769,.8168,1.0002; 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 1988 GEPOL Volume 1047.1551 GEPOL Surface-area 828.5050 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -687.04766171 620.90684377 -1307.95450549 -2169.96767577 862.01317028 -0.14900398 -1369.65862743 682.61096571 2.00649960 45.000020765892 45.000020765892 90.000041531784 -45.133288176408 -4.028357498768 -49.161645675175 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -531.3790 -531.0433 -530.6395 -530.6228 -530.5739 -530.5730 -530.3220 -530.3166 -530.1291 -31.8767 -31.0536 -30.7121 -30.6053 -30.5130 -30.3533 -30.2406 -29.9296 -29.8599 -17.3033 -16.9017 -16.5884 -16.5665 -16.4112 -16.3754 -16.2791 -16.0727 -15.9689 -15.8275 -13.6810 -13.5530 -13.1974 -12.8479 -12.6447 -12.4879 -12.2206 -12.1276 -11.6843 -10.7465 -10.6137 -10.5074 -10.4360 -10.3718 -10.3020 -10.1250 -10.0543 2.6338 3.5268 4.0991 4.5665 4.7357 4.8973 6.0534 6.1968 6.3449 7.3390 7.5102 8.0757 8.2204 8.8536 9.0298 9.2532 9.3645 10.0458 10.4257 20.4101 21.6550 21.8218 22.2584 22.7625 23.1421 23.5262 23.6466 24.1037 24.5235 24.9194 25.2059 25.3702 25.7074 26.0187 26.3446 26.8244 26.9481 27.3379 27.7866 27.9615 28.1053 29.0382 29.4211 29.5078 29.8601 30.1872 30.5489 30.6878 31.3338 31.7341 31.8037 32.0976 32.6026 32.7985 33.1073 33.2868 33.5388 33.8350 34.2193 35.3564 36.3371 37.9631 38.2954 38.7500 39.4249 46.4871 46.6405 46.9223 47.0579 47.7057 47.7661 47.8939 47.9284 47.9882 48.0499 48.0650 48.1371 48.1684 48.2483 48.3061 48.4183 48.4611 48.4786 48.5312 48.7390 48.9154 49.1325 49.3289 49.9963 50.5101 50.6953 51.1281 51.9953 52.5174 53.0413 53.4100 53.7616 53.9167 54.7014 55.0769 64.9524 66.6652 67.9141 68.7081 68.7700 69.1821 69.7517 70.1005 72.0971 72.6124 73.0234 73.4576 73.7568 74.2414 74.8810 75.1039 75.7181 78.2382 78.3565 685.9385 688.4040 690.8150 691.6376 692.6687 695.0627 695.7407 695.7835 698.3242 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 23 24 25 26 27 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 H -0.894900 0.464880 0.461365 0.502216 0.481293 0.488196 -0.885982 0.475006 -0.908556 0.507254 0.478717 0.499781 -0.886892 0.477360 -0.933137 0.461330 -0.846337 0.487949 -0.903961 0.480871 0.474524 -0.899867 0.479336 0.481393 -0.928836 0.458426 0.457624 0.470948 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 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 H 8.8949 0.5351 0.5386 0.4978 0.5187 0.5118 8.8860 0.5250 8.9086 0.4927 0.5213 0.5002 8.8869 0.5226 8.9331 0.5387 8.8463 0.5121 8.9040 0.5191 0.5255 8.8999 0.5207 0.5186 8.9288 0.5416 0.5424 0.5291 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 1.0000 -0.8949 0.4649 0.4614 0.5022 0.4813 0.4882 -0.8860 0.4750 -0.9086 0.5073 0.4787 0.4998 -0.8869 0.4774 -0.9331 0.4613 -0.8463 0.4879 -0.9040 0.4809 0.4745 -0.8999 0.4793 0.4814 -0.9288 0.4584 0.4576 0.4709 1.6507 0.7684 0.8014 0.7747 0.7855 0.7463 1.7097 0.7595 1.6705 0.7699 0.7880 0.7759 1.7123 0.7576 1.6369 0.8118 1.7612 0.7463 1.6662 0.7926 0.7600 1.6985 0.7564 0.7935 1.6244 0.8089 0.8105 0.8015 1.6507 0.7684 0.8014 0.7747 0.7855 0.7463 1.7097 0.7595 1.6705 0.7699 0.7880 0.7759 1.7123 0.7576 1.6369 0.8118 1.7612 0.7463 1.6662 0.7926 0.7600 1.6985 0.7564 0.7935 1.6244 0.8089 0.8105 0.8015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7705 0.7092 0.1471 0.5583 0.2130 0.6530 0.1275 0.7456 0.7581 0.6623 0.1179 0.1367 0.5289 0.5209 0.2392 0.1219 0.2560 0.7560 0.1559 0.1117 0.6661 0.6638 0.7458 0.6345 0.7597 0.7533 0.6019 0.1885 0.6980 0.6938 0 1 0 2 0 15 3 8 3 21 4 12 4 16 5 16 6 7 6 10 6 26 6 27 8 9 8 11 9 18 10 16 11 14 12 13 12 19 12 25 14 15 14 27 16 17 18 19 18 20 21 22 21 23 23 24 24 25 24 26 -0.010835410 -686.977082357539 0.26869 0.50136 0.77005 -3.31124 -0.10344 -3.41469 1.70249 0.46000 2.16250 4.11454 10.45834 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 27 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 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 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.038,2.679,-1.4331;-1.7962,3.6103,-1.459;-1.2977,2.229,-1.8707;.9217,1.5658,-.8432;.9425,-2.5077,.8144;-.1532,-2.6148,2.8935;-1.9005,-.8589,.66;-2.8383,-1.0681,.7188;1.1338,1.8045,.1275;1.7554,1.0723,.5117;-1.4435,-1.5268,1.2094;.2041,1.7723,.5998;1.5774,-2.2326,.1199;2.1602,-2.9869,-.0175;-1.2046,1.7605,1.0358;-1.6192,2.1541,.2354;-.376,-2.7601,1.9673;-.7399,-3.6516,1.931;2.6932,.0307,1.0049;2.3318,-.8394,.7059;2.6448,.0103,1.9669;.3329,1.1656,-2.204;.9619,1.1906,-2.9334;.0723,.2094,-2.0819;-.3998,-1.3132,-1.6922;.3619,-1.691,-1.2166;-1.0504,-1.1661,-.9802;-1.4769,.8168,1.0002; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 620.9068437712 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.478e-02 Time for diagonalization 0.028 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.063 sec Total time needed 0.200 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 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.038,2.679,-1.4331;-1.7962,3.6103,-1.459;-1.2977,2.229,-1.8707;.9217,1.5658,-.8432;.9425,-2.5077,.8144;-.1532,-2.6148,2.8935;-1.9005,-.8589,.66;-2.8383,-1.0681,.7188;1.1338,1.8045,.1275;1.7554,1.0723,.5117;-1.4435,-1.5268,1.2094;.2041,1.7723,.5998;1.5774,-2.2326,.1199;2.1602,-2.9869,-.0175;-1.2046,1.7605,1.0358;-1.6192,2.1541,.2354;-.376,-2.7601,1.9673;-.7399,-3.6516,1.931;2.6932,.0307,1.0049;2.3318,-.8394,.7059;2.6448,.0103,1.9669;.3329,1.1656,-2.204;.9619,1.1906,-2.9334;.0723,.2094,-2.0819;-.3998,-1.3132,-1.6922;.3619,-1.691,-1.2166;-1.0504,-1.1661,-.9802;-1.4769,.8168,1.0002; 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 1988 GEPOL Volume 1047.1551 GEPOL Surface-area 828.5050 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -687.04764574 620.90684377 -1307.95448951 -2169.96728873 862.01279922 -0.14901287 -1369.65820749 682.61056174 2.00650017 45.000020756692 45.000020756692 90.000041513384 -45.133323745047 -4.028359097064 -49.161682842111 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 -531.3786 -531.0427 -530.6384 -530.6203 -530.5743 -530.5704 -530.3248 -530.3164 -530.1275 -31.8766 -31.0534 -30.7114 -30.6049 -30.5130 -30.3538 -30.2399 -29.9297 -29.8595 -17.3031 -16.9017 -16.5883 -16.5664 -16.4108 -16.3745 -16.2790 -16.0728 -15.9693 -15.8273 -13.6807 -13.5528 -13.1971 -12.8475 -12.6448 -12.4874 -12.2204 -12.1276 -11.6841 -10.7463 -10.6130 -10.5065 -10.4361 -10.3715 -10.3021 -10.1254 -10.0538 2.6338 3.5269 4.0993 4.5665 4.7359 4.8975 6.0534 6.1969 6.3450 7.3392 7.5100 8.0758 8.2204 8.8537 9.0301 9.2532 9.3646 10.0461 10.4261 20.4101 21.6551 21.8218 22.2585 22.7626 23.1421 23.5262 23.6467 24.1039 24.5236 24.9197 25.2062 25.3700 25.7074 26.0188 26.3448 26.8247 26.9480 27.3380 27.7867 27.9615 28.1057 29.0383 29.4213 29.5079 29.8603 30.1872 30.5491 30.6881 31.3335 31.7342 31.8040 32.0982 32.6029 32.7987 33.1077 33.2874 33.5388 33.8349 34.2196 35.3564 36.3373 37.9633 38.2952 38.7503 39.4252 46.4872 46.6405 46.9224 47.0580 47.7059 47.7668 47.8940 47.9285 47.9884 48.0502 48.0653 48.1371 48.1689 48.2483 48.3063 48.4182 48.4610 48.4788 48.5315 48.7394 48.9152 49.1324 49.3294 49.9964 50.5102 50.6956 51.1282 51.9954 52.5178 53.0415 53.4101 53.7619 53.9170 54.7013 55.0767 64.9524 66.6648 67.9143 68.7087 68.7700 69.1825 69.7518 70.1007 72.0972 72.6124 73.0231 73.4574 73.7570 74.2417 74.8813 75.1044 75.7185 78.2384 78.3565 685.9390 688.4038 690.8155 691.6387 692.6679 695.0637 695.7415 695.7849 698.3248 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 23 24 25 26 27 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 H -0.894931 0.464881 0.461379 0.502208 0.481300 0.488214 -0.885982 0.475013 -0.908558 0.507264 0.478723 0.499792 -0.886907 0.477366 -0.933145 0.461318 -0.846336 0.487941 -0.903968 0.480864 0.474502 -0.899866 0.479339 0.481409 -0.928838 0.458455 0.457600 0.470964 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 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 H 8.8949 0.5351 0.5386 0.4978 0.5187 0.5118 8.8860 0.5250 8.9086 0.4927 0.5213 0.5002 8.8869 0.5226 8.9331 0.5387 8.8463 0.5121 8.9040 0.5191 0.5255 8.8999 0.5207 0.5186 8.9288 0.5415 0.5424 0.5290 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 1.0000 -0.8949 0.4649 0.4614 0.5022 0.4813 0.4882 -0.8860 0.4750 -0.9086 0.5073 0.4787 0.4998 -0.8869 0.4774 -0.9331 0.4613 -0.8463 0.4879 -0.9040 0.4809 0.4745 -0.8999 0.4793 0.4814 -0.9288 0.4585 0.4576 0.4710 1.6507 0.7684 0.8014 0.7748 0.7855 0.7462 1.7097 0.7595 1.6705 0.7699 0.7880 0.7759 1.7123 0.7576 1.6369 0.8118 1.7612 0.7463 1.6662 0.7927 0.7600 1.6985 0.7564 0.7935 1.6244 0.8088 0.8105 0.8015 1.6507 0.7684 0.8014 0.7748 0.7855 0.7462 1.7097 0.7595 1.6705 0.7699 0.7880 0.7759 1.7123 0.7576 1.6369 0.8118 1.7612 0.7463 1.6662 0.7927 0.7600 1.6985 0.7564 0.7935 1.6244 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