Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:1.6004,1.1599,.9933;1.2127,.3079,1.2174;1.8085,1.0735,.0415;-1.457,1.8688,.8403;-1.0772,.6396,-1.8942;3.2722,-1.6885,-.4589;1.9097,.8308,-1.723;.976,1.0871,-1.9392;-2.3674,.2646,1.2748;-3.2535,.1588,1.635;2.4789,1.4619,-2.1755;-1.7681,-.2747,1.8466;-.6523,1.4992,-2.0718;-.7515,1.9775,-1.2228;-.815,2.5271,.5258;.0494,2.1312,.7511;2.5414,-1.7746,-1.0815;2.356,-.8593,-1.372;-1.7321,-.9127,-1.0939;-2.0757,-.4999,-.27;-2.4847,-1.3673,-1.4886;-.6306,-1.2901,2.6217;.0585,-.7265,2.9908;-.2293,-1.7059,1.8213;.2072,-2.4039,.3066;-.4623,-1.9722,-.2557;1.0612,-2.1601,-.1027; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 608.3509052546 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.266e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.022 sec Total time needed 0.032 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:1.6004,1.1599,.9933;1.2127,.3079,1.2174;1.8085,1.0735,.0415;-1.457,1.8688,.8403;-1.0772,.6396,-1.8942;3.2722,-1.6885,-.4589;1.9097,.8308,-1.723;.976,1.0871,-1.9392;-2.3674,.2646,1.2748;-3.2535,.1588,1.635;2.4789,1.4619,-2.1755;-1.7681,-.2747,1.8466;-.6523,1.4992,-2.0718;-.7515,1.9775,-1.2228;-.815,2.5271,.5258;.0494,2.1312,.7511;2.5414,-1.7746,-1.0815;2.356,-.8593,-1.372;-1.7321,-.9127,-1.0939;-2.0757,-.4999,-.27;-2.4847,-1.3673,-1.4886;-.6306,-1.2901,2.6217;.0585,-.7265,2.9908;-.2293,-1.7059,1.8213;.2072,-2.4039,.3066;-.4623,-1.9722,-.2557;1.0612,-2.1601,-.1027; 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 1964 GEPOL Volume 1049.8974 GEPOL Surface-area 838.1075 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -686.59185457 608.35090525 -1294.94275982 -2158.21138542 863.26862560 -0.08042079 -1368.84633326 682.25447869 2.00635742 44.999971698478 44.999971698478 89.999943396957 -45.096769298209 -4.021228413084 -49.117997711293 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3434 -530.3309 -530.3025 -530.1118 -530.0560 -530.0380 -529.9023 -529.8106 -529.7797 -30.5801 -30.4225 -30.1627 -30.1085 -29.9295 -29.8910 -29.8011 -29.4899 -29.4151 -16.3892 -16.1683 -16.0153 -15.9869 -15.9082 -15.7522 -15.6419 -15.5640 -15.5251 -13.2623 -13.2281 -12.7321 -12.4487 -12.3874 -12.1937 -11.9072 -11.6998 -11.4155 -10.2511 -10.2178 -10.1298 -10.0376 -9.9631 -9.9105 -9.8681 -9.7655 -9.6892 2.4924 3.9062 4.0806 4.7335 5.0203 5.5839 6.4903 6.5961 7.2864 8.0421 8.3711 8.5479 8.7790 9.1760 9.4370 9.4677 9.7793 9.9318 22.2035 22.5967 22.7328 23.1144 23.5255 23.7929 24.1709 24.2749 24.6027 25.0703 25.2375 25.7597 25.8771 26.0172 26.5391 27.0232 27.2266 27.5294 27.5634 27.8535 28.2417 28.5338 29.2938 29.3827 29.9730 30.4628 30.7599 31.0370 31.2867 31.3728 32.0435 32.3895 32.4051 32.9613 33.2195 33.5774 33.9476 34.1179 34.8875 35.7017 37.1427 38.1119 38.7420 39.3533 40.1861 46.3971 46.9560 47.9823 48.1555 48.1847 48.2803 48.3692 48.4461 48.4529 48.5163 48.5494 48.6484 48.6709 48.7268 48.8189 48.8863 48.9541 48.9651 49.0144 49.1787 49.2408 49.3476 49.5238 49.5620 50.1886 50.4171 51.6143 52.4885 53.0546 53.2442 53.7928 54.4120 54.6110 54.7208 55.4849 56.4817 67.7529 68.1939 68.6946 68.8424 69.4861 69.5356 69.8386 70.3229 70.5759 73.5213 73.9312 74.2569 74.4207 74.6493 74.8730 75.0800 75.1900 75.6840 686.7301 687.8135 691.8149 693.0531 693.7513 694.0204 694.8821 696.3488 696.7420 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.917429 0.446279 0.458803 0.449975 0.453869 0.458103 -0.903272 0.469784 -0.898458 0.470763 0.470216 0.468854 -0.938435 0.445592 -0.941620 0.443451 -0.912536 0.465139 -0.893803 0.470157 0.468978 -0.915984 0.464290 0.464261 -0.948593 0.450068 0.451549 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9174 0.5537 0.5412 0.5500 0.5461 0.5419 8.9033 0.5302 8.8985 0.5292 0.5298 0.5311 8.9384 0.5544 8.9416 0.5565 8.9125 0.5349 8.8938 0.5298 0.5310 8.9160 0.5357 0.5357 8.9486 0.5499 0.5485 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9174 0.4463 0.4588 0.4500 0.4539 0.4581 -0.9033 0.4698 -0.8985 0.4708 0.4702 0.4689 -0.9384 0.4456 -0.9416 0.4435 -0.9125 0.4651 -0.8938 0.4702 0.4690 -0.9160 0.4643 0.4643 -0.9486 0.4501 0.4515 1.6162 0.7982 0.8150 0.8175 0.8150 0.7745 1.6818 0.8071 1.6862 0.7637 0.7641 0.8057 1.6081 0.8297 1.5939 0.8295 1.6284 0.8057 1.6906 0.8005 0.7654 1.6322 0.7704 0.8112 1.5898 0.8189 0.8244 1.6162 0.7982 0.8150 0.8175 0.8150 0.7745 1.6818 0.8071 1.6862 0.7637 0.7641 0.8057 1.6081 0.8297 1.5939 0.8295 1.6284 0.8057 1.6906 0.8005 0.7654 1.6322 0.7704 0.8112 1.5898 0.8189 0.8244 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7662 0.6750 0.1396 0.1367 0.1068 0.7101 0.6963 0.1198 0.7758 0.6195 0.7617 0.1230 0.1838 0.7616 0.6321 0.1482 0.1704 0.6804 0.1496 0.6906 0.6792 0.1438 0.6461 0.7641 0.1251 0.7675 0.6474 0.1619 0.6938 0.6810 0 1 0 2 0 15 2 6 3 8 3 14 4 12 4 18 5 16 6 7 6 10 6 17 7 12 8 9 8 11 8 19 11 21 12 13 13 14 14 15 16 17 16 26 18 19 18 20 18 25 21 22 21 23 23 24 24 25 24 26 -0.010709424 -686.523288477372 -0.34026 -0.09141 -0.43167 -0.29020 -0.13237 -0.42257 0.38318 -0.04270 0.34048 0.69342 1.76253 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:1.6019,1.1613,.9958;1.2101,.3103,1.2177;1.8102,1.0774,.043;-1.4538,1.8665,.8399;-1.0768,.6377,-1.8952;3.2662,-1.6788,-.4506;1.9089,.831,-1.7216;.975,1.0861,-1.9387;-2.3611,.265,1.275;-3.2482,.1608,1.633;2.4776,1.459,-2.1777;-1.766,-.2777,1.8479;-.6533,1.4979,-2.073;-.7493,1.9723,-1.2209;-.8146,2.5279,.5258;.0503,2.1335,.7526;2.5396,-1.7729,-1.0738;2.3506,-.861,-1.3696;-1.7346,-.912,-1.0954;-2.0758,-.5009,-.2697;-2.4872,-1.3658,-1.4878;-.6275,-1.2941,2.6189;.0544,-.7275,2.9929;-.2185,-1.6956,1.8156;.2038,-2.4061,.3021;-.4657,-1.9764,-.2615;1.0587,-2.1655,-.1084; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 608.5128807443 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.264e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.018 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:1.6019,1.1613,.9958;1.2101,.3103,1.2177;1.8102,1.0774,.043;-1.4538,1.8665,.8399;-1.0768,.6377,-1.8952;3.2662,-1.6788,-.4506;1.9089,.831,-1.7216;.975,1.0861,-1.9387;-2.3611,.265,1.275;-3.2482,.1608,1.633;2.4776,1.459,-2.1777;-1.766,-.2777,1.8479;-.6533,1.4979,-2.073;-.7493,1.9723,-1.2209;-.8146,2.5279,.5258;.0503,2.1335,.7526;2.5396,-1.7729,-1.0738;2.3506,-.861,-1.3696;-1.7346,-.912,-1.0954;-2.0758,-.5009,-.2697;-2.4872,-1.3658,-1.4878;-.6275,-1.2941,2.6189;.0544,-.7275,2.9929;-.2185,-1.6956,1.8156;.2038,-2.4061,.3021;-.4657,-1.9764,-.2615;1.0587,-2.1655,-.1084; 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 1966 GEPOL Volume 1049.6490 GEPOL Surface-area 837.6550 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59191039 608.51288074 -1295.10479113 -2158.51441392 863.40962279 -0.08063696 -1368.85855680 682.26664641 2.00633955 44.999970772159 44.999970772159 89.999941544318 -45.098330750508 -4.021407103217 -49.119737853725 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3445 -530.3369 -530.3064 -530.1178 -530.0655 -530.0256 -529.9018 -529.7862 -529.7806 -30.5875 -30.4279 -30.1747 -30.1181 -29.9260 -29.9047 -29.8030 -29.4886 -29.4152 -16.3899 -16.1731 -16.0185 -15.9863 -15.9225 -15.7472 -15.6348 -15.5576 -15.5276 -13.2647 -13.2354 -12.7419 -12.4504 -12.3880 -12.1992 -11.9076 -11.7066 -11.4196 -10.2531 -10.2192 -10.1340 -10.0394 -9.9682 -9.9102 -9.8648 -9.7626 -9.6915 2.4945 3.9115 4.0871 4.7404 5.0308 5.5871 6.5002 6.6020 7.2956 8.0365 8.3744 8.5499 8.7853 9.1744 9.4313 9.4811 9.7893 9.9375 22.2077 22.5941 22.7154 23.0995 23.5095 23.7927 24.1763 24.2746 24.6101 25.0738 25.2447 25.7557 25.8972 26.0157 26.5470 27.0265 27.2307 27.5413 27.5681 27.8660 28.2600 28.5293 29.3036 29.3829 29.9947 30.4760 30.7444 31.0296 31.3235 31.3838 32.0460 32.3817 32.4089 32.9692 33.2324 33.5763 33.9496 34.1300 34.8794 35.6978 37.1885 38.0868 38.7714 39.3651 40.1869 46.4078 46.9745 47.9817 48.1505 48.1833 48.2766 48.3634 48.4383 48.4526 48.5160 48.5437 48.6417 48.6686 48.7187 48.8248 48.8851 48.9483 48.9626 49.0104 49.1807 49.2341 49.3521 49.5318 49.5625 50.1754 50.4124 51.6090 52.4944 53.0502 53.2436 53.7895 54.3924 54.6116 54.7534 55.4808 56.4757 67.7470 68.2134 68.7179 68.8857 69.5062 69.5813 69.8614 70.3346 70.6209 73.5094 73.9560 74.2626 74.4012 74.6317 74.8654 75.1283 75.1735 75.6830 686.7444 687.8209 691.7975 693.0824 693.7497 694.0266 694.8951 696.3594 696.7881 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.917292 0.446234 0.458754 0.450076 0.453885 0.458274 -0.903307 0.469694 -0.898268 0.470804 0.470201 0.468946 -0.938449 0.445354 -0.941574 0.443279 -0.912433 0.465234 -0.893939 0.470213 0.468921 -0.916032 0.464137 0.464430 -0.948737 0.449928 0.451668 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9173 0.5538 0.5412 0.5499 0.5461 0.5417 8.9033 0.5303 8.8983 0.5292 0.5298 0.5311 8.9384 0.5546 8.9416 0.5567 8.9124 0.5348 8.8939 0.5298 0.5311 8.9160 0.5359 0.5356 8.9487 0.5501 0.5483 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9173 0.4462 0.4588 0.4501 0.4539 0.4583 -0.9033 0.4697 -0.8983 0.4708 0.4702 0.4689 -0.9384 0.4454 -0.9416 0.4433 -0.9124 0.4652 -0.8939 0.4702 0.4689 -0.9160 0.4641 0.4644 -0.9487 0.4499 0.4517 1.6164 0.7982 0.8149 0.8175 0.8150 0.7743 1.6818 0.8072 1.6867 0.7636 0.7641 0.8056 1.6081 0.8299 1.5941 0.8296 1.6289 0.8057 1.6904 0.8004 0.7654 1.6320 0.7704 0.8110 1.5896 0.8190 0.8243 1.6164 0.7982 0.8149 0.8175 0.8150 0.7743 1.6818 0.8072 1.6867 0.7636 0.7641 0.8056 1.6081 0.8299 1.5941 0.8296 1.6289 0.8057 1.6904 0.8004 0.7654 1.6320 0.7704 0.8110 1.5896 0.8190 0.8243 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7662 0.6751 0.1395 0.1366 0.1072 0.7096 0.6963 0.1199 0.7757 0.6195 0.7617 0.1230 0.1839 0.7616 0.6320 0.1482 0.1705 0.6803 0.1499 0.6908 0.6792 0.1443 0.6460 0.7641 0.1249 0.7678 0.6471 0.1621 0.6941 0.6804 0 1 0 2 0 15 2 6 3 8 3 14 4 12 4 18 5 16 6 7 6 10 6 17 7 12 8 9 8 11 8 19 11 21 12 13 13 14 14 15 16 17 16 26 18 19 18 20 18 25 21 22 21 23 23 24 24 25 24 26 -0.010715334 -686.523307656579 -0.34518 -0.09049 -0.43567 -0.28424 -0.13235 -0.41659 0.37909 -0.04197 0.33712 0.69066 1.75551 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:1.6019,1.1613,.9958;1.2101,.3103,1.2177;1.8102,1.0774,.043;-1.4538,1.8665,.8399;-1.0768,.6377,-1.8952;3.2662,-1.6788,-.4506;1.9089,.831,-1.7216;.975,1.0861,-1.9387;-2.3611,.265,1.275;-3.2482,.1608,1.633;2.4776,1.459,-2.1777;-1.766,-.2777,1.8479;-.6533,1.4979,-2.073;-.7493,1.9723,-1.2209;-.8146,2.5279,.5258;.0503,2.1335,.7526;2.5396,-1.7729,-1.0738;2.3506,-.861,-1.3696;-1.7346,-.912,-1.0954;-2.0758,-.5009,-.2697;-2.4872,-1.3658,-1.4878;-.6275,-1.2941,2.6189;.0544,-.7275,2.9929;-.2185,-1.6956,1.8156;.2038,-2.4061,.3021;-.4657,-1.9764,-.2615;1.0587,-2.1655,-.1084; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 608.5128807443 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.264e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.020 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:1.6019,1.1613,.9958;1.2101,.3103,1.2177;1.8102,1.0774,.043;-1.4538,1.8665,.8399;-1.0768,.6377,-1.8952;3.2662,-1.6788,-.4506;1.9089,.831,-1.7216;.975,1.0861,-1.9387;-2.3611,.265,1.275;-3.2482,.1608,1.633;2.4776,1.459,-2.1777;-1.766,-.2777,1.8479;-.6533,1.4979,-2.073;-.7493,1.9723,-1.2209;-.8146,2.5279,.5258;.0503,2.1335,.7526;2.5396,-1.7729,-1.0738;2.3506,-.861,-1.3696;-1.7346,-.912,-1.0954;-2.0758,-.5009,-.2697;-2.4872,-1.3658,-1.4878;-.6275,-1.2941,2.6189;.0544,-.7275,2.9929;-.2185,-1.6956,1.8156;.2038,-2.4061,.3021;-.4657,-1.9764,-.2615;1.0587,-2.1655,-.1084; 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 1966 GEPOL Volume 1049.6490 GEPOL Surface-area 837.6550 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59188548 608.51288074 -1295.10476623 -2158.51321999 863.40845376 -0.08063922 -1368.85701899 682.26513350 2.00634175 44.999970774138 44.999970774138 89.999941548276 -45.098285867695 -4.021405892773 -49.119691760468 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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48.4528 48.5164 48.5446 48.6433 48.6690 48.7207 48.8238 48.8854 48.9501 48.9626 49.0110 49.1800 49.2353 49.3520 49.5311 49.5624 50.1750 50.4129 51.6098 52.4953 53.0513 53.2439 53.7895 54.3925 54.6121 54.7536 55.4810 56.4771 67.7458 68.2152 68.7201 68.8863 69.5067 69.5824 69.8622 70.3345 70.6210 73.5107 73.9575 74.2630 74.4019 74.6310 74.8652 75.1278 75.1740 75.6850 686.7453 687.8237 691.8026 693.0847 693.7501 694.0251 694.8986 696.3585 696.7878 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.917405 0.446288 0.458772 0.450088 0.453900 0.458197 -0.903251 0.469680 -0.898260 0.470798 0.470187 0.468932 -0.938506 0.445349 -0.941580 0.443298 -0.912211 0.465157 -0.893845 0.470178 0.468901 -0.915927 0.464125 0.464376 -0.948891 0.449961 0.451689 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9174 0.5537 0.5412 0.5499 0.5461 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