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:2.2208,-1.131,-.2252;2.4254,-.1777,-.0673;3.0566,-1.5496,-.4584;-2.7153,.4638,-.0939;-2.4262,-1.5702,.2663;-.696,-1.597,-1.1422;2.5126,1.5091,.2807;2.1269,1.8861,-.5345;-1.1798,1.2806,-.6297;-.8007,.483,-1.0633;1.7648,1.4931,.9071;-.7596,1.2987,.2517;-1.7418,-2.2774,.2396;-2.218,-3.1105,.1521;-3.4193,-.1362,.2299;-3.5189,.0891,1.1591;-.1392,-1.0474,-1.7226;.7402,-1.0781,-1.3007;1.1466,2.4317,-1.9958;.2828,2.2361,-1.5836;1.293,1.6768,-2.5781;.4223,-1.5827,1.9021;-.3612,-1.8874,1.4088;1.1324,-1.5711,1.2348;.1805,1.1102,1.8015;-.0332,1.486,2.6623;.2262,.1318,1.9286; 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 613.4773613174 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 3.389e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.019 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.2208,-1.131,-.2252;2.4254,-.1777,-.0673;3.0566,-1.5496,-.4584;-2.7153,.4638,-.0939;-2.4262,-1.5702,.2663;-.696,-1.597,-1.1422;2.5126,1.5091,.2807;2.1269,1.8861,-.5345;-1.1798,1.2806,-.6297;-.8007,.483,-1.0633;1.7648,1.4931,.9071;-.7596,1.2987,.2517;-1.7418,-2.2774,.2396;-2.218,-3.1105,.1521;-3.4193,-.1362,.2299;-3.5189,.0891,1.1591;-.1392,-1.0474,-1.7226;.7402,-1.0781,-1.3007;1.1466,2.4317,-1.9958;.2828,2.2361,-1.5836;1.293,1.6768,-2.5781;.4223,-1.5827,1.9021;-.3612,-1.8874,1.4088;1.1324,-1.5711,1.2348;.1805,1.1102,1.8015;-.0332,1.486,2.6623;.2262,.1318,1.9286; 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 1970 GEPOL Volume 1049.5459 GEPOL Surface-area 827.9118 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -686.59504104 613.47736132 -1300.07240235 -2168.56181690 868.48941455 -0.06948473 -1368.82040947 682.22536843 2.00640503 44.999987098558 44.999987098558 89.999974197115 -45.090264332156 -4.021721641603 -49.111985973759 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 -530.2838 -530.2791 -530.2547 -530.2440 -530.1690 -530.0536 -529.9253 -529.8759 -529.8153 -30.5554 -30.3488 -30.2174 -30.1734 -30.0089 -29.9055 -29.7459 -29.5058 -29.4723 -16.3015 -16.1790 -16.0422 -15.9001 -15.8519 -15.7346 -15.6895 -15.6412 -15.5514 -13.5008 -13.1538 -12.5884 -12.5672 -12.3018 -12.1464 -12.0463 -11.8032 -11.3031 -10.2135 -10.1762 -10.1341 -10.1015 -10.0585 -9.9017 -9.8807 -9.8321 -9.7675 2.6643 3.9944 4.3641 4.4218 5.0530 6.0976 6.3529 6.4781 6.9441 8.0922 8.2282 8.5007 8.8764 9.2159 9.3327 9.4441 9.5431 9.6725 22.1236 22.8039 22.8784 23.1871 23.6889 23.9930 24.1919 24.3133 24.5645 24.9193 25.4244 25.6237 26.0043 26.1133 26.4377 26.9215 27.4175 27.5443 27.7926 28.1522 28.2036 28.6402 29.0287 29.7183 29.8174 30.1545 30.6414 31.0541 31.4380 31.6686 31.9632 32.3908 32.7688 33.0976 33.1499 33.8729 34.3606 34.5079 35.5780 36.9990 37.4681 37.9617 39.1863 39.3541 39.9614 46.7544 46.9890 47.8848 48.1651 48.3053 48.3538 48.3960 48.4637 48.5115 48.5481 48.5860 48.6515 48.6925 48.7267 48.7578 48.7876 48.8454 48.9660 49.1436 49.1730 49.3301 49.3698 49.4402 49.9201 50.1895 50.3945 51.5768 52.8422 53.3494 53.8156 53.9447 54.4617 54.5538 54.7769 55.4827 55.9971 66.3720 67.9442 68.5346 69.2311 69.2684 69.7110 69.8271 70.3119 71.0177 72.7893 73.4641 73.9604 74.2180 74.4682 74.5157 74.7149 75.3257 75.4559 687.2587 687.7350 691.2073 691.7112 694.0475 694.6250 695.0381 695.8504 696.5982 -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 -0.901503 0.463376 0.468123 0.457904 0.465512 0.450027 -0.938874 0.448044 -0.931448 0.450655 0.452694 0.457524 -0.898466 0.469113 -0.906370 0.461125 -0.942413 0.451931 -0.895826 0.451884 0.460488 -0.936518 0.455561 0.453634 -0.900154 0.469421 0.464556 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 8.9015 0.5366 0.5319 0.5421 0.5345 0.5500 8.9389 0.5520 8.9314 0.5493 0.5473 0.5425 8.8985 0.5309 8.9064 0.5389 8.9424 0.5481 8.8958 0.5481 0.5395 8.9365 0.5444 0.5464 8.9002 0.5306 0.5354 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 -0.9015 0.4634 0.4681 0.4579 0.4655 0.4500 -0.9389 0.4480 -0.9314 0.4507 0.4527 0.4575 -0.8985 0.4691 -0.9064 0.4611 -0.9424 0.4519 -0.8958 0.4519 0.4605 -0.9365 0.4556 0.4536 -0.9002 0.4694 0.4646 1.6772 0.8118 0.7664 0.8150 0.8079 0.8192 1.6051 0.8249 1.6448 0.8256 0.8160 0.8145 1.6813 0.7654 1.6378 0.7719 1.5979 0.8200 1.6447 0.8152 0.7738 1.6097 0.8150 0.8146 1.6803 0.7652 0.8105 1.6772 0.8118 0.7664 0.8150 0.8079 0.8192 1.6051 0.8249 1.6448 0.8256 0.8160 0.8145 1.6813 0.7654 1.6378 0.7719 1.5979 0.8200 1.6447 0.8152 0.7738 1.6097 0.8150 0.8146 1.6803 0.7652 0.8105 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6340 0.7637 0.1254 0.1168 0.1754 0.1413 0.6728 0.6433 0.1620 0.1207 0.6973 0.6883 0.6961 0.1380 0.6597 0.6821 0.1075 0.1609 0.1197 0.1266 0.7630 0.1188 0.7729 0.6929 0.7057 0.7719 0.6953 0.6977 0.1735 0.7625 0.6342 0 1 0 2 0 17 0 23 1 6 3 8 3 14 4 12 4 14 5 12 5 16 6 7 6 10 7 18 8 9 8 11 8 19 9 16 10 24 11 24 12 13 12 22 14 15 16 17 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.011062812 -686.523353593821 -0.40478 -0.12153 -0.52631 -1.34069 -0.07603 -1.41672 1.15520 0.11656 1.27176 1.97521 5.02060 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:2.2223,-1.1278,-.2274;2.428,-.1753,-.069;3.0554,-1.5471,-.4639;-2.7119,.4641,-.0954;-2.426,-1.5676,.2695;-.6982,-1.603,-1.1463;2.5128,1.5076,.2809;2.117,1.8855,-.5289;-1.1736,1.2809,-.6332;-.807,.4732,-1.0584;1.772,1.4912,.9151;-.7527,1.2977,.2488;-1.7415,-2.2749,.2427;-2.2175,-3.1066,.1561;-3.4168,-.1339,.2292;-3.518,.0969,1.1578;-.1401,-1.0486,-1.7214;.739,-1.0874,-1.3001;1.14,2.4347,-1.9884;.2818,2.2225,-1.5829;1.2981,1.6899,-2.5786;.4241,-1.5803,1.8999;-.3594,-1.888,1.4081;1.1335,-1.5737,1.2317;.1834,1.1108,1.7998;-.0455,1.4866,2.6556;.223,.1324,1.9279; 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 613.8531638702 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 3.382e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.019 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.2223,-1.1278,-.2274;2.428,-.1753,-.069;3.0554,-1.5471,-.4639;-2.7119,.4641,-.0954;-2.426,-1.5676,.2695;-.6982,-1.603,-1.1463;2.5128,1.5076,.2809;2.117,1.8855,-.5289;-1.1736,1.2809,-.6332;-.807,.4732,-1.0584;1.772,1.4912,.9151;-.7527,1.2977,.2488;-1.7415,-2.2749,.2427;-2.2175,-3.1066,.1561;-3.4168,-.1339,.2292;-3.518,.0969,1.1578;-.1401,-1.0486,-1.7214;.739,-1.0874,-1.3001;1.14,2.4347,-1.9884;.2818,2.2225,-1.5829;1.2981,1.6899,-2.5786;.4241,-1.5803,1.8999;-.3594,-1.888,1.4081;1.1335,-1.5737,1.2317;.1834,1.1108,1.7998;-.0455,1.4866,2.6556;.223,.1324,1.9279; 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 1972 GEPOL Volume 1048.8178 GEPOL Surface-area 827.0645 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59524222 613.85316387 -1300.44840609 -2169.31399395 868.86558786 -0.06937378 -1368.83749334 682.24225112 2.00638042 44.999983709802 44.999983709802 89.999967419605 -45.092805507703 -4.022111892896 -49.114917400598 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 -530.2729 -530.2723 -530.2268 -530.2191 -530.1800 -530.0559 -529.9265 -529.8726 -529.8177 -30.5619 -30.3554 -30.2324 -30.1784 -30.0137 -29.9094 -29.7488 -29.5079 -29.4742 -16.3035 -16.1843 -16.0469 -15.9080 -15.8518 -15.7394 -15.6878 -15.6410 -15.5502 -13.5048 -13.1608 -12.5906 -12.5719 -12.3112 -12.1495 -12.0474 -11.8040 -11.3014 -10.2127 -10.1752 -10.1308 -10.1016 -10.0569 -9.9027 -9.8800 -9.8305 -9.7725 2.6777 4.0059 4.3833 4.4364 5.0570 6.0976 6.3782 6.4881 6.9671 8.1359 8.2446 8.5016 8.8779 9.2315 9.3430 9.4521 9.5523 9.6854 22.1060 22.8043 22.8635 23.1856 23.6842 24.0005 24.1963 24.3141 24.5664 24.9215 25.4222 25.6193 25.9990 26.1223 26.4514 26.9344 27.4274 27.5591 27.8083 28.1657 28.2293 28.6390 29.0388 29.7247 29.8437 30.1616 30.6581 31.0915 31.4566 31.6916 32.0031 32.4202 32.7840 33.0981 33.1322 33.8848 34.3688 34.5209 35.6019 36.9910 37.4596 37.9711 39.1788 39.3606 39.9367 46.7832 47.0034 47.8922 48.1561 48.2998 48.3486 48.3927 48.4620 48.5076 48.5464 48.5829 48.6460 48.6807 48.7289 48.7516 48.7852 48.8430 48.9720 49.1425 49.1682 49.3257 49.3704 49.4423 49.9243 50.1954 50.4268 51.5560 52.8445 53.3530 53.8206 53.9308 54.4660 54.5539 54.7583 55.4718 56.0027 66.5910 67.9332 68.5394 69.2339 69.2947 69.7517 69.8590 70.3654 71.0498 72.9502 73.4857 73.9643 74.2439 74.4493 74.5748 74.7403 75.3048 75.5142 687.3028 687.7509 691.2815 691.7324 694.0667 694.6447 695.0675 695.8655 696.6212 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 -0.901653 0.463452 0.467872 0.457792 0.465554 0.450240 -0.938884 0.447928 -0.931586 0.450928 0.452922 0.457385 -0.898392 0.468950 -0.906054 0.461282 -0.942125 0.451939 -0.896564 0.452102 0.460169 -0.936506 0.455655 0.453581 -0.900027 0.469324 0.464714 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 8.9017 0.5365 0.5321 0.5422 0.5344 0.5498 8.9389 0.5521 8.9316 0.5491 0.5471 0.5426 8.8984 0.5310 8.9061 0.5387 8.9421 0.5481 8.8966 0.5479 0.5398 8.9365 0.5443 0.5464 8.9000 0.5307 0.5353 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9017 0.4635 0.4679 0.4578 0.4656 0.4502 -0.9389 0.4479 -0.9316 0.4509 0.4529 0.4574 -0.8984 0.4690 -0.9061 0.4613 -0.9421 0.4519 -0.8966 0.4521 0.4602 -0.9365 0.4557 0.4536 -0.9000 0.4693 0.4647 1.6768 0.8118 0.7666 0.8150 0.8079 0.8188 1.6052 0.8252 1.6454 0.8252 0.8158 0.8147 1.6815 0.7655 1.6382 0.7718 1.5985 0.8200 1.6439 0.8159 0.7740 1.6098 0.8149 0.8146 1.6808 0.7653 0.8103 1.6768 0.8118 0.7666 0.8150 0.8079 0.8188 1.6052 0.8252 1.6454 0.8252 0.8158 0.8147 1.6815 0.7655 1.6382 0.7718 1.5985 0.8200 1.6439 0.8159 0.7740 1.6098 0.8149 0.8146 1.6808 0.7653 0.8103 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.6336 0.7640 0.1255 0.1165 0.1759 0.1409 0.6732 0.6432 0.1621 0.1205 0.6973 0.6878 0.6962 0.1388 0.6588 0.6816 0.1100 0.1616 0.1194 0.1273 0.7631 0.1191 0.7728 0.6929 0.7039 0.7725 0.6949 0.6981 0.1736 0.7626 0.6340 0 1 0 2 0 17 0 23 1 6 3 8 3 14 4 12 4 14 5 12 5 16 6 7 6 10 7 18 8 9 8 11 8 19 9 16 10 24 11 24 12 13 12 22 14 15 16 17 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.011071064 -686.523428671923 -0.42412 -0.12725 -0.55137 -1.36965 -0.07798 -1.44763 1.15123 0.11919 1.27042 2.00340 5.09223 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:2.2231,-1.1253,-.2327;2.4284,-.1729,-.0725;3.0543,-1.5442,-.4732;-2.71,.4664,-.0978;-2.4252,-1.5636,.2734;-.6997,-1.6121,-1.1461;2.5132,1.5056,.2835;2.1117,1.8847,-.5231;-1.1658,1.2747,-.6382;-.7977,.4646,-1.0576;1.7763,1.4909,.9219;-.7449,1.2942,.2446;-1.7421,-2.2725,.2483;-2.2194,-3.1027,.1639;-3.4143,-.1305,.2291;-3.517,.1078,1.1563;-.1436,-1.0567,-1.7225;.7353,-1.0914,-1.3007;1.1315,2.4382,-1.9755;.2765,2.2064,-1.5781;1.304,1.7071,-2.5779;.4258,-1.5793,1.8977;-.3577,-1.8868,1.4057;1.1343,-1.5718,1.2285;.1834,1.1104,1.7972;-.0661,1.4861,2.647;.228,.1325,1.9282; 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 614.2800103093 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.372e-02 Time for diagonalization 0.018 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.019 sec Total time needed 0.039 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:2.2231,-1.1253,-.2327;2.4284,-.1729,-.0725;3.0543,-1.5442,-.4732;-2.71,.4664,-.0978;-2.4252,-1.5636,.2734;-.6997,-1.6121,-1.1461;2.5132,1.5056,.2835;2.1117,1.8847,-.5231;-1.1658,1.2747,-.6382;-.7977,.4646,-1.0576;1.7763,1.4909,.9219;-.7449,1.2942,.2446;-1.7421,-2.2725,.2483;-2.2194,-3.1027,.1639;-3.4143,-.1305,.2291;-3.517,.1078,1.1563;-.1436,-1.0567,-1.7225;.7353,-1.0914,-1.3007;1.1315,2.4382,-1.9755;.2765,2.2064,-1.5781;1.304,1.7071,-2.5779;.4258,-1.5793,1.8977;-.3577,-1.8868,1.4057;1.1343,-1.5718,1.2285;.1834,1.1104,1.7972;-.0661,1.4861,2.647;.228,.1325,1.9282; 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 1048.2801 GEPOL Surface-area 826.1885 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59551580 614.28001031 -1300.87552611 -2170.16678362 869.29125751 -0.06943958 -1368.84846449 682.25294869 2.00636504 44.999972034083 44.999972034083 89.999944068167 -45.094203196512 -4.022475571621 -49.116678768133 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 -530.2751 -530.2712 -530.2192 -530.2065 -530.1841 -530.0551 -529.9277 -529.8735 -529.8216 -30.5676 -30.3596 -30.2380 -30.1800 -30.0149 -29.9144 -29.7502 -29.5069 -29.4757 -16.3059 -16.1899 -16.0490 -15.9147 -15.8486 -15.7377 -15.6853 -15.6372 -15.5549 -13.5092 -13.1692 -12.5945 -12.5763 -12.3163 -12.1543 -12.0451 -11.8034 -11.3018 -10.2143 -10.1770 -10.1294 -10.1030 -10.0540 -9.9027 -9.8797 -9.8305 -9.7739 2.6866 4.0135 4.3942 4.4462 5.0603 6.1000 6.3993 6.4961 6.9868 8.1707 8.2641 8.5033 8.8801 9.2427 9.3530 9.4666 9.5593 9.6985 22.0782 22.7998 22.8626 23.1805 23.6746 24.0069 24.2053 24.3128 24.5626 24.9227 25.4216 25.6139 25.9966 26.1132 26.4592 26.9441 27.4291 27.5595 27.8249 28.1704 28.2535 28.6399 29.0382 29.7219 29.8835 30.1715 30.6736 31.1349 31.4601 31.7147 32.0406 32.4439 32.8100 33.0970 33.1305 33.8985 34.3859 34.5410 35.6025 36.9810 37.4581 37.9798 39.1579 39.3831 39.9469 46.7996 47.0112 47.9041 48.1510 48.3006 48.3477 48.3918 48.4623 48.5039 48.5434 48.5785 48.6449 48.6775 48.7277 48.7473 48.7878 48.8411 48.9756 49.1432 49.1662 49.3164 49.3684 49.4443 49.9242 50.1890 50.4581 51.5513 52.8373 53.3652 53.8109 53.9220 54.4704 54.5529 54.7478 55.4579 56.0154 66.7840 67.9140 68.5564 69.2362 69.3178 69.7648 69.8761 70.4151 71.1128 73.0662 73.4714 73.9883 74.2497 74.4516 74.6249 74.7516 75.3444 75.5076 687.3372 687.7658 691.3445 691.7503 694.0736 694.6754 695.1053 695.8876 696.6570 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 -0.902038 0.463572 0.467757 0.457981 0.465675 0.450394 -0.938843 0.447974 -0.931750 0.451017 0.453103 0.457411 -0.898399 0.468978 -0.905742 0.461332 -0.941841 0.451991 -0.897946 0.452487 0.460009 -0.936625 0.455809 0.453495 -0.900027 0.469360 0.464864 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 8.9020 0.5364 0.5322 0.5420 0.5343 0.5496 8.9388 0.5520 8.9318 0.5490 0.5469 0.5426 8.8984 0.5310 8.9057 0.5387 8.9418 0.5480 8.8979 0.5475 0.5400 8.9366 0.5442 0.5465 8.9000 0.5306 0.5351 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9020 0.4636 0.4678 0.4580 0.4657 0.4504 -0.9388 0.4480 -0.9318 0.4510 0.4531 0.4574 -0.8984 0.4690 -0.9057 0.4613 -0.9418 0.4520 -0.8979 0.4525 0.4600 -0.9366 0.4558 0.4535 -0.9000 0.4694 0.4649 1.6761 0.8118 0.7667 0.8146 0.8078 0.8186 1.6055 0.8252 1.6461 0.8252 0.8155 0.8147 1.6817 0.7655 1.6388 0.7718 1.5992 0.8200 1.6424 0.8164 0.7740 1.6097 0.8148 0.8146 1.6811 0.7653 0.8102 1.6761 0.8118 0.7667 0.8146 0.8078 0.8186 1.6055 0.8252 1.6461 0.8252 0.8155 0.8147 1.6817 0.7655 1.6388 0.7718 1.5992 0.8200 1.6424 0.8164 0.7740 1.6097 0.8148 0.8146 1.6811 0.7653 0.8102 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.6330 0.7640 0.1256 0.1163 0.1764 0.1400 0.6737 0.6429 0.1623 0.1204 0.6973 0.6871 0.6965 0.1395 0.6576 0.6807 0.1134 0.1628 0.1190 0.1283 0.7631 0.1195 0.7728 0.6927 0.7010 0.7729 0.6944 0.6983 0.1738 0.7626 0.6337 0 1 0 2 0 17 0 23 1 6 3 8 3 14 4 12 4 14 5 12 5 16 6 7 6 10 7 18 8 9 8 11 8 19 9 16 10 24 11 24 12 13 12 22 14 15 16 17 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.011084955 -686.523497890161 -0.42561 -0.13596 -0.56157 -1.35998 -0.08040 -1.44038 1.13933 0.12289 1.26223 1.99581 5.07295 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:2.2245,-1.1206,-.243;2.4283,-.1683,-.0777;3.0537,-1.5379,-.4915;-2.704,.4712,-.1032;-2.4232,-1.555,.2824;-.7027,-1.6251,-1.1438;2.5155,1.5035,.2873;2.1062,1.8865,-.5141;-1.1474,1.265,-.6478;-.792,.4445,-1.0604;1.784,1.4903,.9317;-.7301,1.2785,.238;-1.7432,-2.2673,.2595;-2.224,-3.0958,.1806;-3.4093,-.1218,.2276;-3.514,.1282,1.1518;-.1481,-1.072,-1.7239;.7312,-1.1026,-1.3024;1.1178,2.4461,-1.9533;.2668,2.1828,-1.5641;1.3124,1.7361,-2.5748;.4312,-1.5775,1.8937;-.354,-1.8841,1.403;1.1372,-1.5698,1.2219;.1845,1.1098,1.7938;-.1043,1.4835,2.6334;.2252,.1315,1.9245; 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 614.9517624447 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.360e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.021 sec Total time needed 0.031 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:2.2245,-1.1206,-.243;2.4283,-.1683,-.0777;3.0537,-1.5379,-.4915;-2.704,.4712,-.1032;-2.4232,-1.555,.2824;-.7027,-1.6251,-1.1438;2.5155,1.5035,.2873;2.1062,1.8865,-.5141;-1.1474,1.265,-.6478;-.792,.4445,-1.0604;1.784,1.4903,.9317;-.7301,1.2785,.238;-1.7432,-2.2673,.2595;-2.224,-3.0958,.1806;-3.4093,-.1218,.2276;-3.514,.1282,1.1518;-.1481,-1.072,-1.7239;.7312,-1.1026,-1.3024;1.1178,2.4461,-1.9533;.2668,2.1828,-1.5641;1.3124,1.7361,-2.5748;.4312,-1.5775,1.8937;-.354,-1.8841,1.403;1.1372,-1.5698,1.2219;.1845,1.1098,1.7938;-.1043,1.4835,2.6334;.2252,.1315,1.9245; 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 1956 GEPOL Volume 1047.6536 GEPOL Surface-area 824.7276 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -686.59599837 614.95176244 -1301.54776081 -2171.51103648 869.96327567 -0.06974196 -1368.84945702 682.25345865 2.00636499 44.999949075527 44.999949075527 89.999898151055 -45.094210530220 -4.022944578854 -49.117155109073 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 -530.2855 -530.2759 -530.2125 -530.1945 -530.1871 -530.0596 -529.9294 -529.8767 -529.8274 -30.5723 -30.3607 -30.2272 -30.1762 -30.0085 -29.9228 -29.7482 -29.4991 -29.4759 -16.3057 -16.1950 -16.0501 -15.9148 -15.8371 -15.7330 -15.6800 -15.6314 -15.5613 -13.5151 -13.1757 -12.5920 -12.5801 -12.3264 -12.1571 -12.0432 -11.8011 -11.3017 -10.2169 -10.1776 -10.1266 -10.1066 -10.0411 -9.9034 -9.8778 -9.8284 -9.7781 2.6957 4.0198 4.4026 4.4565 5.0622 6.0950 6.4260 6.5018 7.0114 8.1996 8.3141 8.4983 8.8824 9.2603 9.3571 9.4894 9.5697 9.7157 22.0391 22.7918 22.8621 23.1824 23.6615 24.0067 24.2143 24.3087 24.5555 24.9198 25.4260 25.6015 25.9900 26.0885 26.4630 26.9451 27.4166 27.5424 27.8410 28.1624 28.3001 28.6481 29.0294 29.7201 29.9329 30.1799 30.6956 31.2108 31.4574 31.7465 32.1102 32.4733 32.8501 33.0822 33.1285 33.9209 34.4181 34.5830 35.6096 36.9719 37.4631 38.0044 39.0985 39.4005 39.9926 46.8165 47.0258 47.9414 48.1399 48.2998 48.3443 48.3913 48.4658 48.5011 48.5383 48.5752 48.6465 48.6730 48.7294 48.7454 48.7979 48.8400 48.9801 49.1416 49.1666 49.3055 49.3804 49.4533 49.9187 50.1754 50.5224 51.5264 52.8188 53.3772 53.7771 53.9092 54.4767 54.5497 54.7286 55.4203 56.0458 67.0742 67.8968 68.5666 69.2410 69.3269 69.7531 69.8687 70.4587 71.1935 73.1984 73.4631 73.9886 74.2496 74.4284 74.6769 74.7767 75.3552 75.5538 687.3799 687.7820 691.4157 691.7928 694.0867 694.7452 695.1653 695.9051 696.7222 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 -0.902580 0.463707 0.467640 0.458139 0.465870 0.450719 -0.938730 0.448010 -0.932052 0.451469 0.453376 0.457501 -0.898410 0.469131 -0.905086 0.461525 -0.941534 0.452130 -0.900959 0.453357 0.459486 -0.936730 0.456108 0.453342 -0.900076 0.469520 0.465126 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 8.9026 0.5363 0.5324 0.5419 0.5341 0.5493 8.9387 0.5520 8.9321 0.5485 0.5466 0.5425 8.8984 0.5309 8.9051 0.5385 8.9415 0.5479 8.9010 0.5466 0.5405 8.9367 0.5439 0.5467 8.9001 0.5305 0.5349 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9026 0.4637 0.4676 0.4581 0.4659 0.4507 -0.9387 0.4480 -0.9321 0.4515 0.4534 0.4575 -0.8984 0.4691 -0.9051 0.4615 -0.9415 0.4521 -0.9010 0.4534 0.4595 -0.9367 0.4561 0.4533 -0.9001 0.4695 0.4651 1.6752 0.8117 0.7668 0.8142 0.8076 0.8182 1.6061 0.8254 1.6476 0.8247 0.8150 0.8147 1.6821 0.7653 1.6399 0.7716 1.6002 0.8199 1.6391 0.8170 0.7743 1.6098 0.8146 0.8147 1.6814 0.7652 0.8098 1.6752 0.8117 0.7668 0.8142 0.8076 0.8182 1.6061 0.8254 1.6476 0.8247 0.8150 0.8147 1.6821 0.7653 1.6399 0.7716 1.6002 0.8199 1.6391 0.8170 0.7743 1.6098 0.8146 0.8147 1.6814 0.7652 0.8098 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.6320 0.7641 0.1260 0.1159 0.1773 0.1385 0.6747 0.6426 0.1624 0.1204 0.6970 0.6858 0.6971 0.1409 0.6553 0.6786 0.1199 0.1647 0.1181 0.1304 0.7629 0.1203 0.7727 0.6922 0.6949 0.7735 0.6934 0.6988 0.1742 0.7624 0.6329 0 1 0 2 0 17 0 23 1 6 3 8 3 14 4 12 4 14 5 12 5 16 6 7 6 10 7 18 8 9 8 11 8 19 9 16 10 24 11 24 12 13 12 22 14 15 16 17 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.011110310 -686.523581715945 -0.46137 -0.15235 -0.61372 -1.36160 -0.08792 -1.44952 1.12155 0.13176 1.25330 2.01210 5.11434 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:2.2246,-1.1187,-.2471;2.4273,-.1661,-.081;3.0544,-1.5347,-.4979;-2.7016,.4737,-.1064;-2.4237,-1.5514,.2853;-.7034,-1.6298,-1.141;2.5154,1.5045,.289;2.1077,1.8895,-.5124;-1.1398,1.2594,-.6525;-.7868,.438,-1.0659;1.7829,1.4908,.9321;-.7249,1.2714,.2345;-1.7447,-2.2648,.2643;-2.2269,-3.0934,.1885;-3.4083,-.1167,.226;-3.5118,.1348,1.1495;-.1488,-1.0793,-1.7238;.7314,-1.1093,-1.3037;1.1139,2.4492,-1.9474;.2653,2.1821,-1.5528;1.3093,1.7408,-2.5686;.4332,-1.5775,1.8917;-.353,-1.8834,1.4019;1.1387,-1.5695,1.2194;.1785,1.1085,1.7929;-.1138,1.4811,2.6303;.2271,.1305,1.9243; 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 615.1748354646 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 3.357e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.021 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.2246,-1.1187,-.2471;2.4273,-.1661,-.081;3.0544,-1.5347,-.4979;-2.7016,.4737,-.1064;-2.4237,-1.5514,.2853;-.7034,-1.6298,-1.141;2.5154,1.5045,.289;2.1077,1.8895,-.5124;-1.1398,1.2594,-.6525;-.7868,.438,-1.0659;1.7829,1.4908,.9321;-.7249,1.2714,.2345;-1.7447,-2.2648,.2643;-2.2269,-3.0934,.1885;-3.4083,-.1167,.226;-3.5118,.1348,1.1495;-.1488,-1.0793,-1.7238;.7314,-1.1093,-1.3037;1.1139,2.4492,-1.9474;.2653,2.1821,-1.5528;1.3093,1.7408,-2.5686;.4332,-1.5775,1.8917;-.353,-1.8834,1.4019;1.1387,-1.5695,1.2194;.1785,1.1085,1.7929;-.1138,1.4811,2.6303;.2271,.1305,1.9243; 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 1951 GEPOL Volume 1047.4845 GEPOL Surface-area 824.2191 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59611792 615.17483546 -1301.77095339 -2171.94849351 870.17754013 -0.06971479 -1368.85083702 682.25471910 2.00636331 44.999942355539 44.999942355539 89.999884711079 -45.094464225527 -4.023098067284 -49.117562292811 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 -530.2850 -530.2793 -530.2090 -530.1984 -530.1632 -530.0631 -529.9284 -529.8816 -529.8273 -30.5743 -30.3608 -30.2229 -30.1777 -30.0051 -29.9254 -29.7474 -29.4988 -29.4738 -16.3074 -16.1986 -16.0534 -15.9155 -15.8367 -15.7391 -15.6811 -15.6317 -15.5647 -13.5154 -13.1766 -12.5911 -12.5775 -12.3260 -12.1539 -12.0404 -11.8030 -11.3017 -10.2183 -10.1791 -10.1256 -10.1071 -10.0332 -9.9033 -9.8774 -9.8288 -9.7770 2.6990 4.0209 4.4050 4.4680 5.0643 6.1016 6.4318 6.5029 7.0187 8.2064 8.3325 8.4978 8.8807 9.2642 9.3608 9.5017 9.5720 9.7184 22.0343 22.7928 22.8696 23.1802 23.6576 24.0058 24.2212 24.3081 24.5500 24.9163 25.4301 25.5983 25.9880 26.0908 26.4640 26.9399 27.4110 27.5327 27.8369 28.1620 28.3045 28.6627 29.0247 29.7157 29.9468 30.1755 30.6955 31.2413 31.4583 31.7518 32.1300 32.4745 32.8677 33.0902 33.1285 33.9286 34.4401 34.6038 35.6300 36.9745 37.4612 38.0055 39.0929 39.4023 40.0161 46.8121 47.0323 47.9501 48.1384 48.3029 48.3441 48.3962 48.4681 48.5005 48.5387 48.5722 48.6491 48.6737 48.7288 48.7443 48.8013 48.8384 48.9754 49.1397 49.1707 49.3022 49.3869 49.4498 49.9145 50.1764 50.5279 51.5218 52.8080 53.3809 53.7654 53.9202 54.4778 54.5488 54.7216 55.4195 56.0390 67.1586 67.8987 68.5678 69.2468 69.3038 69.7430 69.8920 70.4558 71.2536 73.2610 73.4661 73.9972 74.2490 74.4255 74.6807 74.7631 75.3789 75.5873 687.3846 687.7963 691.4315 691.8103 694.0826 694.7695 695.1795 695.8977 696.7483 -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 -0.902524 0.463697 0.467667 0.458199 0.465882 0.450776 -0.938485 0.448010 -0.932207 0.451529 0.453395 0.457681 -0.898315 0.469233 -0.905031 0.461536 -0.941483 0.452176 -0.901563 0.453429 0.459186 -0.936731 0.456148 0.453360 -0.900192 0.469443 0.465187 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 8.9025 0.5363 0.5323 0.5418 0.5341 0.5492 8.9385 0.5520 8.9322 0.5485 0.5466 0.5423 8.8983 0.5308 8.9050 0.5385 8.9415 0.5478 8.9016 0.5466 0.5408 8.9367 0.5439 0.5466 8.9002 0.5306 0.5348 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 -0.9025 0.4637 0.4677 0.4582 0.4659 0.4508 -0.9385 0.4480 -0.9322 0.4515 0.4534 0.4577 -0.8983 0.4692 -0.9050 0.4615 -0.9415 0.4522 -0.9016 0.4534 0.4592 -0.9367 0.4561 0.4534 -0.9002 0.4694 0.4652 1.6753 0.8117 0.7668 0.8141 0.8076 0.8182 1.6065 0.8254 1.6480 0.8247 0.8149 0.8146 1.6824 0.7652 1.6400 0.7716 1.6005 0.8199 1.6384 0.8172 0.7745 1.6098 0.8146 0.8147 1.6811 0.7652 0.8098 1.6753 0.8117 0.7668 0.8141 0.8076 0.8182 1.6065 0.8254 1.6480 0.8247 0.8149 0.8146 1.6823 0.7652 1.6400 0.7716 1.6005 0.8199 1.6384 0.8172 0.7745 1.6098 0.8146 0.8147 1.6811 0.7652 0.8098 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6319 0.7640 0.1263 0.1158 0.1773 0.1382 0.6749 0.6426 0.1624 0.1205 0.6969 0.6857 0.6976 0.1411 0.6547 0.6778 0.1216 0.1654 0.1175 0.1309 0.7628 0.1205 0.7727 0.6919 0.6935 0.7737 0.6931 0.6988 0.1744 0.7624 0.6327 0 1 0 2 0 17 0 23 1 6 3 8 3 14 4 12 4 14 5 12 5 16 6 7 6 10 7 18 8 9 8 11 8 19 9 16 10 24 11 24 12 13 12 22 14 15 16 17 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.011119616 -686.523589896937 -0.45773 -0.15444 -0.61217 -1.35982 -0.09140 -1.45122 1.12362 0.13470 1.25832 2.01597 5.12420 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:2.2246,-1.1187,-.2471;2.4273,-.1661,-.081;3.0544,-1.5347,-.4979;-2.7016,.4737,-.1064;-2.4237,-1.5514,.2853;-.7034,-1.6298,-1.141;2.5154,1.5045,.289;2.1077,1.8895,-.5124;-1.1398,1.2594,-.6525;-.7868,.438,-1.0659;1.7829,1.4908,.9321;-.7249,1.2714,.2345;-1.7447,-2.2648,.2643;-2.2269,-3.0934,.1885;-3.4083,-.1167,.226;-3.5118,.1348,1.1495;-.1488,-1.0793,-1.7238;.7314,-1.1093,-1.3037;1.1139,2.4492,-1.9474;.2653,2.1821,-1.5528;1.3093,1.7408,-2.5686;.4332,-1.5775,1.8917;-.353,-1.8834,1.4019;1.1387,-1.5695,1.2194;.1785,1.1085,1.7929;-.1138,1.4811,2.6303;.2271,.1305,1.9243; 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 615.1748354646 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 3.357e-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 0.021 sec Total time needed 0.030 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.2246,-1.1187,-.2471;2.4273,-.1661,-.081;3.0544,-1.5347,-.4979;-2.7016,.4737,-.1064;-2.4237,-1.5514,.2853;-.7034,-1.6298,-1.141;2.5154,1.5045,.289;2.1077,1.8895,-.5124;-1.1398,1.2594,-.6525;-.7868,.438,-1.0659;1.7829,1.4908,.9321;-.7249,1.2714,.2345;-1.7447,-2.2648,.2643;-2.2269,-3.0934,.1885;-3.4083,-.1167,.226;-3.5118,.1348,1.1495;-.1488,-1.0793,-1.7238;.7314,-1.1093,-1.3037;1.1139,2.4492,-1.9474;.2653,2.1821,-1.5528;1.3093,1.7408,-2.5686;.4332,-1.5775,1.8917;-.353,-1.8834,1.4019;1.1387,-1.5695,1.2194;.1785,1.1085,1.7929;-.1138,1.4811,2.6303;.2271,.1305,1.9243; 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 1951 GEPOL Volume 1047.4845 GEPOL Surface-area 824.2191 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -686.59612838 615.17483546 -1301.77096384 -2171.94785124 870.17688740 -0.06973263 -1368.84986043 682.25373205 2.00636478 44.999942411742 44.999942411742 89.999884823483 -45.094456928920 -4.023101429934 -49.117558358854 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 -530.2820 -530.2723 -530.2185 -530.1923 -530.1757 -530.0523 -529.9285 -529.8808 -529.8278 -30.5736 -30.3607 -30.2244 -30.1769 -30.0059 -29.9244 -29.7476 -29.4981 -29.4738 -16.3074 -16.1981 -16.0535 -15.9164 -15.8360 -15.7389 -15.6817 -15.6313 -15.5651 -13.5159 -13.1742 -12.5910 -12.5780 -12.3258 -12.1534 -12.0410 -11.8016 -11.3017 -10.2174 -10.1778 -10.1267 -10.1069 -10.0350 -9.9025 -9.8755 -9.8289 -9.7766 2.6992 4.0207 4.4047 4.4689 5.0643 6.1019 6.4318 6.5032 7.0179 8.2064 8.3323 8.4982 8.8805 9.2639 9.3612 9.5026 9.5729 9.7175 22.0349 22.7926 22.8697 23.1801 23.6574 24.0060 24.2205 24.3078 24.5502 24.9159 25.4304 25.5989 25.9879 26.0901 26.4640 26.9397 27.4114 27.5329 27.8370 28.1616 28.3050 28.6624 29.0246 29.7151 29.9467 30.1758 30.6955 31.2416 31.4581 31.7523 32.1295 32.4753 32.8686 33.0903 33.1274 33.9290 34.4407 34.6037 35.6306 36.9747 37.4610 38.0061 39.0934 39.4030 40.0156 46.8118 47.0330 47.9488 48.1397 48.3035 48.3446 48.3977 48.4670 48.5007 48.5393 48.5735 48.6473 48.6743 48.7277 48.7452 48.8019 48.8383 48.9757 49.1396 49.1707 49.3033 49.3857 49.4495 49.9149 50.1764 50.5291 51.5219 52.8082 53.3813 53.7665 53.9206 54.4764 54.5483 54.7208 55.4205 56.0398 67.1572 67.9000 68.5681 69.2462 69.3033 69.7431 69.8937 70.4548 71.2554 73.2598 73.4664 73.9970 74.2496 74.4252 74.6797 74.7646 75.3790 75.5884 687.3835 687.7980 691.4324 691.8055 694.0836 694.7720 695.1792 695.8990 696.7519 -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 -0.902597 0.463726 0.467693 0.458222 0.465896 0.450792 -0.938403 0.448049 -0.932388 0.451610 0.453307 0.457755 -0.898356 0.469264 -0.904959 0.461523 -0.941542 0.452267 -0.901882 0.453589 0.459165 -0.936769 0.456220 0.453356 -0.900139 0.469416 0.465186 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 8.9026 0.5363 0.5323 0.5418 0.5341 0.5492 8.9384 0.5520 8.9324 0.5484 0.5467 0.5422 8.8984 0.5307 8.9050 0.5385 8.9415 0.5477 8.9019 0.5464 0.5408 8.9368 0.5438 0.5466 8.9001 0.5306 0.5348 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 -0.9026 0.4637 0.4677 0.4582 0.4659 0.4508 -0.9384 0.4480 -0.9324 0.4516 0.4533 0.4578 -0.8984 0.4693 -0.9050 0.4615 -0.9415 0.4523 -0.9019 0.4536 0.4592 -0.9368 0.4562 0.4534 -0.9001 0.4694 0.4652 1.6753 0.8117 0.7668 0.8140 0.8076 0.8182 1.6065 0.8254 1.6478 0.8247 0.8150 0.8146 1.6823 0.7652 1.6401 0.7716 1.6005 0.8198 1.6381 0.8171 0.7746 1.6098 0.8146 0.8147 1.6812 0.7653 0.8098 1.6753 0.8117 0.7668 0.8140 0.8076 0.8182 1.6065 0.8254 1.6478 0.8247 0.8150 0.8146 1.6823 0.7652 1.6401 0.7716 1.6005 0.8198 1.6381 0.8171 0.7746 1.6098 0.8146 0.8147 1.6812 0.7653 0.8098 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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