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:-.6807,.2702,-2.7858;-1.0377,.2511,-3.6789;.2904,.1351,-2.875;-1.9761,.9877,.3385;-1.5283,-1.0749,-.0995;.6354,-1.2386,-.2945;1.0939,1.6246,.8424;.6339,1.339,1.6691;-1.1868,2.1121,-.7234;-.3367,2.0955,-.2471;1.8213,2.1888,1.1232;-1.0367,1.5484,-1.5052;-1.0328,-1.6232,-.7362;-1.0211,-1.0776,-1.5439;-2.2702,.2647,.9435;-3.229,.332,.9889;1.5555,-.9635,-.0731;1.4634,-.035,.2253;1.9958,-.2193,-2.7534;1.9746,-.5144,-1.821;2.1039,-1.0323,-3.2572;.9834,-1.8683,2.5615;.2282,-2.4393,2.3812;1.3104,-1.6278,1.6729;-.2988,.5902,2.9196;-1.0952,.4723,2.37;.14,-.2842,2.89; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 613.0719627888 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 3.451e-02 Time for diagonalization 0.010 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 0.019 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:-.6807,.2702,-2.7858;-1.0377,.2511,-3.6789;.2904,.1351,-2.875;-1.9761,.9877,.3385;-1.5283,-1.0749,-.0995;.6354,-1.2386,-.2945;1.0939,1.6246,.8424;.6339,1.339,1.6691;-1.1868,2.1121,-.7234;-.3367,2.0955,-.2471;1.8213,2.1888,1.1232;-1.0367,1.5484,-1.5052;-1.0328,-1.6232,-.7362;-1.0211,-1.0776,-1.5439;-2.2702,.2647,.9435;-3.229,.332,.9889;1.5555,-.9635,-.0731;1.4634,-.035,.2253;1.9958,-.2193,-2.7534;1.9746,-.5144,-1.821;2.1039,-1.0323,-3.2572;.9834,-1.8683,2.5615;.2282,-2.4393,2.3812;1.3104,-1.6278,1.6729;-.2988,.5902,2.9196;-1.0952,.4723,2.37;.14,-.2842,2.89; 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 1932 GEPOL Volume 1045.5939 GEPOL Surface-area 820.7282 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59608643 613.07196279 -1299.66804922 -2167.96914974 868.30110052 -0.06943979 -1368.83408231 682.23799588 2.00638793 45.000087260985 45.000087260985 90.000174521971 -45.091634303566 -4.022604992962 -49.114239296528 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 -530.3087 -530.2856 -530.2777 -530.2094 -530.1497 -530.0595 -529.9021 -529.8625 -529.8603 -30.5774 -30.3711 -30.2638 -30.1334 -29.9938 -29.9350 -29.7598 -29.4910 -29.4732 -16.3062 -16.1906 -16.0738 -15.9084 -15.8372 -15.7394 -15.6857 -15.6078 -15.5660 -13.3750 -13.0456 -12.7588 -12.5106 -12.3121 -12.2087 -12.0080 -11.9496 -11.3876 -10.2196 -10.1959 -10.1224 -10.0855 -10.0149 -9.9047 -9.8614 -9.8166 -9.7909 2.7220 3.9673 4.3991 4.5038 5.0341 6.0329 6.4962 6.5447 6.8838 8.1843 8.3552 8.5542 8.9978 9.1646 9.1987 9.2984 9.6407 9.6440 22.2389 22.6110 22.8197 23.3891 23.5597 23.8065 24.0657 24.4212 24.6825 25.1744 25.4862 25.7443 25.9189 26.2428 26.5558 26.9443 27.2139 27.4457 27.6540 28.1827 28.3843 28.7993 29.1560 29.6151 30.3044 30.4144 30.7780 31.1298 31.4168 31.6187 32.0737 32.3683 32.5388 32.9385 33.2409 33.8100 34.3330 34.5144 35.5060 36.4560 37.5367 38.1237 38.6743 39.9079 40.2209 46.3485 46.9138 48.0144 48.1360 48.2011 48.2587 48.3381 48.3937 48.4550 48.4695 48.5803 48.6316 48.6650 48.7167 48.7785 48.8341 48.9114 49.0013 49.0861 49.1597 49.2663 49.3823 49.3980 49.7703 50.1032 50.4188 52.4514 52.4940 53.2124 53.2486 53.9269 54.3481 54.6544 55.1272 55.3628 55.7497 67.2690 67.8147 68.5706 69.2159 69.3566 69.8446 69.9483 70.2372 71.1642 73.1855 73.3835 73.8155 74.2544 74.3647 74.5665 74.6340 74.9980 75.3613 687.2551 687.4249 691.5696 692.4654 693.8467 694.0608 695.5502 695.8132 696.6929 -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 -0.897736 0.468997 0.465828 0.462807 0.449974 0.451653 -0.897204 0.463778 -0.938530 0.453888 0.469820 0.455350 -0.937726 0.450244 -0.898461 0.468158 -0.932860 0.457427 -0.904207 0.457802 0.462348 -0.903163 0.458999 0.452752 -0.940343 0.452340 0.448066 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 8.8977 0.5310 0.5342 0.5372 0.5500 0.5483 8.8972 0.5362 8.9385 0.5461 0.5302 0.5446 8.9377 0.5498 8.8985 0.5318 8.9329 0.5426 8.9042 0.5422 0.5377 8.9032 0.5410 0.5472 8.9403 0.5477 0.5519 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 -0.8977 0.4690 0.4658 0.4628 0.4500 0.4517 -0.8972 0.4638 -0.9385 0.4539 0.4698 0.4554 -0.9377 0.4502 -0.8985 0.4682 -0.9329 0.4574 -0.9042 0.4578 0.4623 -0.9032 0.4590 0.4528 -0.9403 0.4523 0.4481 1.6826 0.7655 0.8075 0.8117 0.8214 0.8253 1.6862 0.8108 1.6062 0.8140 0.7648 0.8153 1.6046 0.8189 1.6824 0.7663 1.6466 0.8141 1.6401 0.8135 0.7709 1.6361 0.7743 0.8189 1.6028 0.8163 0.8256 1.6826 0.7655 0.8075 0.8117 0.8214 0.8253 1.6862 0.8108 1.6062 0.8140 0.7648 0.8153 1.6046 0.8189 1.6824 0.7663 1.6466 0.8141 1.6401 0.8135 0.7709 1.6361 0.7743 0.8189 1.6028 0.8163 0.8256 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7630 0.6443 0.1201 0.1196 0.1604 0.1714 0.6363 0.6955 0.1255 0.1653 0.6550 0.6323 0.1175 0.7624 0.1363 0.1755 0.6975 0.6940 0.6978 0.7641 0.1188 0.6742 0.1340 0.1280 0.6783 0.7723 0.7743 0.6885 0.1425 0.6981 0.6840 0 1 0 2 0 11 0 13 2 18 3 8 3 14 4 12 4 14 5 12 5 16 6 7 6 9 6 10 6 17 7 24 8 9 8 11 12 13 14 15 14 25 16 17 16 19 16 23 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010994397 -686.523551868087 -0.81419 0.03454 -0.77964 -0.29062 0.07667 -0.21395 -1.70947 -0.21478 -1.92425 2.08719 5.30521 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:-.6799,.2716,-2.7865;-1.0353,.2526,-3.6802;.2916,.138,-2.8742;-1.9773,.9879,.3385;-1.5289,-1.0751,-.1008;.636,-1.239,-.2982;1.0929,1.6241,.8415;.6333,1.3396,1.6685;-1.188,2.1137,-.7236;-.3379,2.097,-.2474;1.8201,2.1888,1.1213;-1.0377,1.5502,-1.5054;-1.034,-1.624,-.7373;-1.0209,-1.0777,-1.5443;-2.2705,.2649,.9435;-3.2293,.3322,.9897;1.5553,-.9649,-.0726;1.4623,-.0358,.2237;1.9963,-.2201,-2.7526;1.9741,-.5162,-1.8208;2.1042,-1.0325,-3.2574;.9855,-1.8676,2.5633;.2311,-2.4394,2.3885;1.3084,-1.6316,1.6733;-.2981,.5899,2.9202;-1.0947,.4711,2.3711;.1416,-.284,2.8906; 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 612.9641200380 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 3.454e-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:-.6799,.2716,-2.7865;-1.0353,.2526,-3.6802;.2916,.138,-2.8742;-1.9773,.9879,.3385;-1.5289,-1.0751,-.1008;.636,-1.239,-.2982;1.0929,1.6241,.8415;.6333,1.3396,1.6685;-1.188,2.1137,-.7236;-.3379,2.097,-.2474;1.8201,2.1888,1.1213;-1.0377,1.5502,-1.5054;-1.034,-1.624,-.7373;-1.0209,-1.0777,-1.5443;-2.2705,.2649,.9435;-3.2293,.3322,.9897;1.5553,-.9649,-.0726;1.4623,-.0358,.2237;1.9963,-.2201,-2.7526;1.9741,-.5162,-1.8208;2.1042,-1.0325,-3.2574;.9855,-1.8676,2.5633;.2311,-2.4394,2.3885;1.3084,-1.6316,1.6733;-.2981,.5899,2.9202;-1.0947,.4711,2.3711;.1416,-.284,2.8906; 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 1930 GEPOL Volume 1045.5346 GEPOL Surface-area 820.8341 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -686.59604287 612.96412004 -1299.56016291 -2167.75323496 868.19307206 -0.06943149 -1368.84148168 682.24543881 2.00637689 45.000087606544 45.000087606544 90.000175213088 -45.092470264045 -4.022593518980 -49.115063783025 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 -530.3113 -530.2836 -530.2800 -530.2115 -530.1600 -530.0480 -529.9013 -529.8651 -529.8599 -30.5786 -30.3730 -30.2679 -30.1434 -29.9975 -29.9368 -29.7608 -29.4932 -29.4758 -16.3061 -16.1910 -16.0741 -15.9148 -15.8370 -15.7453 -15.6864 -15.6106 -15.5654 -13.3743 -13.0447 -12.7597 -12.5139 -12.3151 -12.2114 -12.0090 -11.9504 -11.3898 -10.2209 -10.1970 -10.1240 -10.0857 -10.0201 -9.9031 -9.8618 -9.8166 -9.7934 2.7223 3.9676 4.4013 4.5060 5.0353 6.0285 6.4948 6.5496 6.8840 8.1846 8.3610 8.5518 8.9964 9.1616 9.1964 9.2988 9.6384 9.6419 22.2395 22.6150 22.8243 23.3863 23.5612 23.8096 24.0666 24.4201 24.6847 25.1761 25.4931 25.7467 25.9245 26.2479 26.5591 26.9455 27.2149 27.4515 27.6517 28.1839 28.3846 28.7988 29.1514 29.6098 30.3040 30.4094 30.7726 31.1278 31.4164 31.6117 32.0716 32.3629 32.5466 32.9380 33.2420 33.8047 34.3327 34.5099 35.4992 36.4535 37.5335 38.1149 38.6686 39.9051 40.2232 46.3455 46.9161 48.0093 48.1352 48.1997 48.2536 48.3365 48.3905 48.4526 48.4687 48.5795 48.6281 48.6622 48.7190 48.7762 48.8320 48.9116 49.0007 49.0862 49.1586 49.2660 49.3799 49.3960 49.7717 50.1004 50.4211 52.4530 52.4933 53.2123 53.2496 53.9317 54.3491 54.6571 55.1316 55.3672 55.7515 67.2988 67.8269 68.5665 69.2100 69.3581 69.8404 69.9464 70.2338 71.1515 73.2018 73.4130 73.8107 74.2507 74.3614 74.5615 74.6368 74.9908 75.3602 687.2544 687.4281 691.5669 692.4602 693.8440 694.0567 695.5449 695.8069 696.6868 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 -0.897761 0.468949 0.465795 0.462751 0.449931 0.451599 -0.897197 0.463777 -0.938458 0.453858 0.469829 0.455279 -0.937667 0.450208 -0.898439 0.468147 -0.932574 0.457351 -0.904254 0.457750 0.462367 -0.903322 0.459097 0.452852 -0.940286 0.452276 0.448147 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 8.8978 0.5311 0.5342 0.5372 0.5501 0.5484 8.8972 0.5362 8.9385 0.5461 0.5302 0.5447 8.9377 0.5498 8.8984 0.5319 8.9326 0.5426 8.9043 0.5423 0.5376 8.9033 0.5409 0.5471 8.9403 0.5477 0.5519 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 -0.8978 0.4689 0.4658 0.4628 0.4499 0.4516 -0.8972 0.4638 -0.9385 0.4539 0.4698 0.4553 -0.9377 0.4502 -0.8984 0.4681 -0.9326 0.4574 -0.9043 0.4577 0.4624 -0.9033 0.4591 0.4529 -0.9403 0.4523 0.4481 1.6825 0.7655 0.8075 0.8118 0.8214 0.8253 1.6862 0.8108 1.6062 0.8140 0.7648 0.8153 1.6046 0.8189 1.6823 0.7663 1.6469 0.8142 1.6400 0.8136 0.7709 1.6359 0.7742 0.8189 1.6029 0.8163 0.8255 1.6825 0.7655 0.8075 0.8118 0.8214 0.8253 1.6862 0.8108 1.6062 0.8140 0.7648 0.8153 1.6046 0.8189 1.6823 0.7663 1.6469 0.8142 1.6400 0.8136 0.7709 1.6359 0.7742 0.8189 1.6029 0.8163 0.8255 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.7631 0.6444 0.1199 0.1194 0.1603 0.1712 0.6366 0.6957 0.1254 0.1651 0.6553 0.6325 0.1175 0.7624 0.1362 0.1754 0.6976 0.6942 0.6980 0.7641 0.1186 0.6745 0.1341 0.1279 0.6782 0.7722 0.7743 0.6887 0.1423 0.6984 0.6840 0 1 0 2 0 11 0 13 2 18 3 8 3 14 4 12 4 14 5 12 5 16 6 7 6 9 6 10 6 17 7 24 8 9 8 11 12 13 14 15 14 25 16 17 16 19 16 23 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010988997 -686.523570445525 -0.81445 0.03546 -0.77899 -0.29030 0.07578 -0.21452 -1.71060 -0.21313 -1.92373 2.08652 5.30352 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:-.6799,.2716,-2.7865;-1.0353,.2526,-3.6802;.2916,.138,-2.8742;-1.9773,.9879,.3385;-1.5289,-1.0751,-.1008;.636,-1.239,-.2982;1.0929,1.6241,.8415;.6333,1.3396,1.6685;-1.188,2.1137,-.7236;-.3379,2.097,-.2474;1.8201,2.1888,1.1213;-1.0377,1.5502,-1.5054;-1.034,-1.624,-.7373;-1.0209,-1.0777,-1.5443;-2.2705,.2649,.9435;-3.2293,.3322,.9897;1.5553,-.9649,-.0726;1.4623,-.0358,.2237;1.9963,-.2201,-2.7526;1.9741,-.5162,-1.8208;2.1042,-1.0325,-3.2574;.9855,-1.8676,2.5633;.2311,-2.4394,2.3885;1.3084,-1.6316,1.6733;-.2981,.5899,2.9202;-1.0947,.4711,2.3711;.1416,-.284,2.8906; 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 612.9641200380 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 3.454e-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 0.016 sec Total time needed 0.026 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:-.6799,.2716,-2.7865;-1.0353,.2526,-3.6802;.2916,.138,-2.8742;-1.9773,.9879,.3385;-1.5289,-1.0751,-.1008;.636,-1.239,-.2982;1.0929,1.6241,.8415;.6333,1.3396,1.6685;-1.188,2.1137,-.7236;-.3379,2.097,-.2474;1.8201,2.1888,1.1213;-1.0377,1.5502,-1.5054;-1.034,-1.624,-.7373;-1.0209,-1.0777,-1.5443;-2.2705,.2649,.9435;-3.2293,.3322,.9897;1.5553,-.9649,-.0726;1.4623,-.0358,.2237;1.9963,-.2201,-2.7526;1.9741,-.5162,-1.8208;2.1042,-1.0325,-3.2574;.9855,-1.8676,2.5633;.2311,-2.4394,2.3885;1.3084,-1.6316,1.6733;-.2981,.5899,2.9202;-1.0947,.4711,2.3711;.1416,-.284,2.8906; 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 1930 GEPOL Volume 1045.5346 GEPOL Surface-area 820.8341 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -686.59601899 612.96412004 -1299.56013903 -2167.75185715 868.19171812 -0.06943141 -1368.83984780 682.24382881 2.00637923 45.000087607221 45.000087607221 90.000175214442 -45.092424924262 -4.022591695612 -49.115016619874 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 -530.3096 -530.2835 -530.2786 -530.2093 -530.1480 -530.0516 -529.9015 -529.8639 -529.8604 -30.5780 -30.3723 -30.2667 -30.1409 -29.9966 -29.9364 -29.7606 -29.4929 -29.4756 -16.3057 -16.1906 -16.0736 -15.9130 -15.8368 -15.7438 -15.6861 -15.6101 -15.5651 -13.3741 -13.0447 -12.7591 -12.5123 -12.3143 -12.2104 -12.0089 -11.9501 -11.3896 -10.2205 -10.1966 -10.1235 -10.0848 -10.0173 -9.9032 -9.8618 -9.8163 -9.7932 2.7227 3.9680 4.4022 4.5066 5.0357 6.0289 6.4950 6.5504 6.8844 8.1850 8.3619 8.5521 8.9966 9.1617 9.1966 9.2993 9.6386 9.6420 22.2398 22.6152 22.8250 23.3867 23.5615 23.8098 24.0674 24.4205 24.6849 25.1763 25.4934 25.7472 25.9255 26.2494 26.5594 26.9458 27.2152 27.4523 27.6521 28.1841 28.3849 28.8002 29.1517 29.6103 30.3045 30.4098 30.7733 31.1283 31.4177 31.6119 32.0727 32.3634 32.5474 32.9387 33.2425 33.8053 34.3332 34.5104 35.4997 36.4536 37.5336 38.1152 38.6689 39.9059 40.2233 46.3462 46.9167 48.0110 48.1357 48.2001 48.2546 48.3370 48.3906 48.4529 48.4689 48.5797 48.6292 48.6630 48.7184 48.7773 48.8323 48.9119 49.0013 49.0864 49.1591 49.2663 49.3811 49.3969 49.7721 50.1005 50.4216 52.4534 52.4937 53.2126 53.2500 53.9320 54.3496 54.6578 55.1324 55.3675 55.7518 67.3013 67.8278 68.5669 69.2103 69.3584 69.8408 69.9468 70.2340 71.1510 73.2027 73.4156 73.8111 74.2510 74.3617 74.5617 74.6371 74.9910 75.3597 687.2553 687.4305 691.5701 692.4648 693.8441 694.0578 695.5456 695.8066 696.6865 -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 -0.897764 0.468943 0.465794 0.462740 0.449918 0.451616 -0.897160 0.463767 -0.938463 0.453853 0.469819 0.455275 -0.937639 0.450196 -0.898410 0.468136 -0.932646 0.457365 -0.904227 0.457744 0.462356 -0.903146 0.459046 0.452790 -0.940306 0.452273 0.448128 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 8.8978 0.5311 0.5342 0.5373 0.5501 0.5484 8.8972 0.5362 8.9385 0.5461 0.5302 0.5447 8.9376 0.5498 8.8984 0.5319 8.9326 0.5426 8.9042 0.5423 0.5376 8.9031 0.5410 0.5472 8.9403 0.5477 0.5519 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 -0.8978 0.4689 0.4658 0.4627 0.4499 0.4516 -0.8972 0.4638 -0.9385 0.4539 0.4698 0.4553 -0.9376 0.4502 -0.8984 0.4681 -0.9326 0.4574 -0.9042 0.4577 0.4624 -0.9031 0.4590 0.4528 -0.9403 0.4523 0.4481 1.6824 0.7655 0.8075 0.8118 0.8214 0.8253 1.6863 0.8108 1.6062 0.8141 0.7648 0.8153 1.6046 0.8189 1.6824 0.7663 1.6468 0.8142 1.6400 0.8136 0.7709 1.6362 0.7742 0.8189 1.6028 0.8163 0.8255 1.6824 0.7655 0.8075 0.8118 0.8214 0.8253 1.6863 0.8108 1.6062 0.8141 0.7648 0.8153 1.6046 0.8189 1.6824 0.7663 1.6468 0.8142 1.6400 0.8136 0.7709 1.6362 0.7742 0.8189 1.6028 0.8163 0.8255 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7631 0.6444 0.1199 0.1194 0.1603 0.1711 0.6366 0.6957 0.1254 0.1651 0.6552 0.6325 0.1175 0.7624 0.1362 0.1754 0.6976 0.6942 0.6980 0.7641 0.1186 0.6744 0.1341 0.1278 0.6783 0.7723 0.7744 0.6888 0.1424 0.6984 0.6840 0 1 0 2 0 11 0 13 2 18 3 8 3 14 4 12 4 14 5 12 5 16 6 7 6 9 6 10 6 17 7 24 8 9 8 11 12 13 14 15 14 25 16 17 16 19 16 23 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010988997 -686.523546564531 -0.81445 0.03548 -0.77897 -0.29030 0.07560 -0.21470 -1.71060 -0.21300 -1.92360 2.08642 5.30326