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 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.5184,-.9782,-1.8373;-.264,-1.5601,-1.0894;.3177,-.5289,-2.0751;1.1823,1.1615,.7338;-1.8593,.3809,2.0722;-1.8935,.654,1.1299;-1.5969,1.1074,-.5401;-1.2731,.3227,-1.0524;-1.9038,1.2084,2.5644;-2.2734,1.521,-1.0855;1.126,1.8357,.0346;.1833,1.822,-.2023;.3025,-2.491,.3292;-.4905,-2.885,.7042;.5193,-1.7512,.9348;1.8761,.4114,-2.2034;2.5226,-.238,-1.9127;1.6929,.9484,-1.4024;.7556,-.2905,1.9057;-.1878,-.0487,2.0673;1.1477,-.4126,2.7762; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 392.4858154714 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 3.362e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.005 sec Total time needed 0.010 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" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.5184,-.9782,-1.8373;-.264,-1.5601,-1.0894;.3177,-.5289,-2.0751;1.1823,1.1615,.7338;-1.8593,.3809,2.0722;-1.8935,.654,1.1299;-1.5969,1.1074,-.5401;-1.2731,.3227,-1.0524;-1.9038,1.2084,2.5644;-2.2734,1.521,-1.0855;1.126,1.8357,.0346;.1833,1.822,-.2023;.3025,-2.491,.3292;-.4905,-2.885,.7042;.5193,-1.7512,.9348;1.8761,.4114,-2.2034;2.5226,-.238,-1.9127;1.6929,.9484,-1.4024;.7556,-.2905,1.9057;-.1878,-.0487,2.0673;1.1477,-.4126,2.7762; 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 1531 GEPOL Volume 820.7799 GEPOL Surface-area 664.8376 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00983309 392.48581547 -926.49564856 -1517.88257965 591.38693109 -0.06145021 -1064.66949615 530.65966306 2.00631322 34.999955314150 34.999955314150 69.999910628300 -35.077020580550 -3.126224042048 -38.203244622597 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.3343 -530.2163 -530.1350 -530.0348 -529.9902 -529.9724 -529.7543 -30.5387 -30.2322 -30.1316 -30.0314 -29.8300 -29.6620 -29.4006 -16.2738 -16.1010 -15.8671 -15.7977 -15.7852 -15.5779 -15.5327 -13.2877 -12.8989 -12.5205 -12.2060 -12.1221 -12.0609 -11.4685 -10.1746 -10.1548 -10.0190 -9.9399 -9.9338 -9.8182 -9.7264 2.9255 4.3983 4.4608 4.9336 5.2255 6.3527 6.7639 7.9503 8.1526 8.7416 8.9336 9.1433 9.7385 9.7514 22.1468 22.4868 23.0616 23.7210 23.8968 24.3660 24.6101 25.0860 25.4911 25.8318 26.0549 26.6111 26.9942 27.2618 27.4473 28.0230 28.2896 28.9947 29.3823 30.0011 30.4426 31.1173 31.2725 31.5729 32.0612 32.4455 32.9150 33.2872 33.6937 34.2076 34.7169 35.8769 37.1750 38.4575 40.2727 46.4805 47.5977 48.0183 48.1712 48.2621 48.3221 48.4364 48.5131 48.5538 48.6413 48.7488 48.8078 48.8477 48.8663 49.0267 49.2090 49.3292 49.3575 49.5299 50.2980 50.7243 52.1169 52.8054 53.6057 53.7698 54.3185 54.8669 55.5978 67.4221 68.3684 68.5764 68.8914 69.7442 69.7560 70.7353 73.4997 73.7778 74.2208 74.5375 74.8084 75.2084 75.4474 687.0041 688.6850 691.7072 694.0520 694.3997 695.2815 696.5403 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.948668 0.448455 0.445703 0.451373 -0.910493 0.465441 -0.904936 0.465067 0.460824 0.466949 -0.926945 0.449690 -0.913252 0.457713 0.460331 -0.915174 0.455907 0.453077 -0.896809 0.466386 0.469361 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.9487 0.5515 0.5543 0.5486 8.9105 0.5346 8.9049 0.5349 0.5392 0.5331 8.9269 0.5503 8.9133 0.5423 0.5397 8.9152 0.5441 0.5469 8.8968 0.5336 0.5306 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9487 0.4485 0.4457 0.4514 -0.9105 0.4654 -0.9049 0.4651 0.4608 0.4669 -0.9269 0.4497 -0.9133 0.4577 0.4603 -0.9152 0.4559 0.4531 -0.8968 0.4664 0.4694 1.5925 0.8262 0.8278 0.8163 1.6356 0.8063 1.6732 0.8113 0.7721 0.7674 1.6151 0.8160 1.6261 0.7747 0.8128 1.6192 0.7768 0.8222 1.6875 0.8071 0.7651 1.5925 0.8262 0.8278 0.8163 1.6356 0.8063 1.6732 0.8113 0.7721 0.7674 1.6151 0.8160 1.6261 0.7747 0.8128 1.6192 0.7768 0.8222 1.6875 0.8071 0.7651 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6772 0.6839 0.1825 0.1501 0.1447 0.7074 0.1101 0.6659 0.7735 0.1673 0.1400 0.6252 0.7649 0.1051 0.7116 0.1539 0.7760 0.6706 0.1411 0.7777 0.6674 0.6355 0.7632 0 1 0 2 0 7 1 12 2 15 3 10 3 18 4 5 4 8 4 19 5 6 6 7 6 9 6 11 10 11 10 17 12 13 12 14 14 18 15 16 15 17 18 19 18 20 -0.007510947 -533.958250755830 -0.74190 -0.09599 -0.83789 0.21813 0.04274 0.26088 2.13806 0.31606 2.45412 2.60631 6.62470 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 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.5181,-.976,-1.8355;-.265,-1.561,-1.0901;.3197,-.5293,-2.0727;1.1802,1.1623,.7332;-1.8567,.3823,2.072;-1.8927,.654,1.1294;-1.5985,1.1081,-.5413;-1.2731,.3227,-1.0513;-1.8995,1.2094,2.5623;-2.2771,1.5181,-1.0862;1.1249,1.8376,.0349;.1826,1.8224,-.203;.3012,-2.492,.3283;-.4928,-2.8837,.7039;.5189,-1.753,.9338;1.8779,.411,-2.2008;2.5219,-.2392,-1.9049;1.6914,.9506,-1.402;.7568,-.2907,1.9027;-.187,-.052,2.0661;1.1504,-.4124,2.7725; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 392.5696502882 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 3.354e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.012 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" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.5181,-.976,-1.8355;-.265,-1.561,-1.0901;.3197,-.5293,-2.0727;1.1802,1.1623,.7332;-1.8567,.3823,2.072;-1.8927,.654,1.1294;-1.5985,1.1081,-.5413;-1.2731,.3227,-1.0513;-1.8995,1.2094,2.5623;-2.2771,1.5181,-1.0862;1.1249,1.8376,.0349;.1826,1.8224,-.203;.3012,-2.492,.3283;-.4928,-2.8837,.7039;.5189,-1.753,.9338;1.8779,.411,-2.2008;2.5219,-.2392,-1.9049;1.6914,.9506,-1.402;.7568,-.2907,1.9027;-.187,-.052,2.0661;1.1504,-.4124,2.7725; 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 1532 GEPOL Volume 820.6597 GEPOL Surface-area 664.7363 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00986431 392.56965029 -926.57951459 -1518.04297162 591.46345703 -0.06141650 -1064.67450301 530.66463871 2.00630384 34.999953346825 34.999953346825 69.999906693649 -35.077595628845 -3.126291338353 -38.203886967198 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.3341 -530.2135 -530.1402 -530.0368 -529.9863 -529.9731 -529.7556 -30.5431 -30.2330 -30.1355 -30.0344 -29.8319 -29.6652 -29.4015 -16.2782 -16.1048 -15.8691 -15.7958 -15.7861 -15.5763 -15.5321 -13.2921 -12.9011 -12.5215 -12.2077 -12.1230 -12.0657 -11.4701 -10.1776 -10.1543 -10.0216 -9.9415 -9.9324 -9.8184 -9.7262 2.9265 4.3996 4.4622 4.9336 5.2332 6.3548 6.7661 7.9518 8.1570 8.7410 8.9351 9.1475 9.7469 9.7548 22.1453 22.4846 23.0534 23.7238 23.8979 24.3622 24.6054 25.0904 25.4876 25.8324 26.0544 26.6101 27.0027 27.2625 27.4490 28.0263 28.2983 28.9963 29.3885 29.9974 30.4481 31.1198 31.2782 31.5741 32.0612 32.4488 32.9154 33.2987 33.6927 34.2135 34.7280 35.8807 37.1775 38.4635 40.2780 46.4828 47.5991 48.0150 48.1664 48.2604 48.3189 48.4342 48.5098 48.5534 48.6415 48.7479 48.8056 48.8461 48.8657 49.0261 49.2065 49.3250 49.3568 49.5319 50.2979 50.7256 52.1116 52.8021 53.6032 53.7747 54.3274 54.8628 55.5980 67.4339 68.3797 68.5852 68.8760 69.7536 69.7667 70.7337 73.5181 73.7982 74.2188 74.5471 74.8162 75.2156 75.4763 687.0093 688.6901 691.7122 694.0628 694.4025 695.2821 696.5493 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.948627 0.448540 0.445679 0.451347 -0.910543 0.465436 -0.905215 0.465192 0.460818 0.466886 -0.926917 0.449650 -0.913155 0.457716 0.460290 -0.915097 0.455900 0.453034 -0.896799 0.466511 0.469355 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.9486 0.5515 0.5543 0.5487 8.9105 0.5346 8.9052 0.5348 0.5392 0.5331 8.9269 0.5503 8.9132 0.5423 0.5397 8.9151 0.5441 0.5470 8.8968 0.5335 0.5306 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9486 0.4485 0.4457 0.4513 -0.9105 0.4654 -0.9052 0.4652 0.4608 0.4669 -0.9269 0.4497 -0.9132 0.4577 0.4603 -0.9151 0.4559 0.4530 -0.8968 0.4665 0.4694 1.5926 0.8261 0.8279 0.8164 1.6355 0.8063 1.6728 0.8112 0.7721 0.7674 1.6153 0.8160 1.6263 0.7747 0.8129 1.6193 0.7768 0.8222 1.6876 0.8069 0.7651 1.5926 0.8261 0.8279 0.8164 1.6355 0.8063 1.6728 0.8112 0.7721 0.7674 1.6153 0.8160 1.6263 0.7747 0.8129 1.6193 0.7768 0.8222 1.6876 0.8069 0.7651 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.6772 0.6838 0.1827 0.1501 0.1449 0.7072 0.1104 0.6660 0.7735 0.1672 0.1401 0.6248 0.7649 0.1049 0.7117 0.1540 0.7760 0.6708 0.1410 0.7777 0.6674 0.6355 0.7632 0 1 0 2 0 7 1 12 2 15 3 10 3 18 4 5 4 8 4 19 5 6 6 7 6 9 6 11 10 11 10 17 12 13 12 14 14 18 15 16 15 17 18 19 18 20 -0.007514777 -533.958268686906 -0.74649 -0.09514 -0.84163 0.20670 0.04153 0.24823 2.13946 0.31548 2.45493 2.60704 6.62657 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 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.5181,-.976,-1.8355;-.265,-1.561,-1.0901;.3197,-.5293,-2.0727;1.1802,1.1623,.7332;-1.8567,.3823,2.072;-1.8927,.654,1.1294;-1.5985,1.1081,-.5413;-1.2731,.3227,-1.0513;-1.8995,1.2094,2.5623;-2.2771,1.5181,-1.0862;1.1249,1.8376,.0349;.1826,1.8224,-.203;.3012,-2.492,.3283;-.4928,-2.8837,.7039;.5189,-1.753,.9338;1.8779,.411,-2.2008;2.5219,-.2392,-1.9049;1.6914,.9506,-1.402;.7568,-.2907,1.9027;-.187,-.052,2.0661;1.1504,-.4124,2.7725; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 392.5696502882 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 3.354e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 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" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.5181,-.976,-1.8355;-.265,-1.561,-1.0901;.3197,-.5293,-2.0727;1.1802,1.1623,.7332;-1.8567,.3823,2.072;-1.8927,.654,1.1294;-1.5985,1.1081,-.5413;-1.2731,.3227,-1.0513;-1.8995,1.2094,2.5623;-2.2771,1.5181,-1.0862;1.1249,1.8376,.0349;.1826,1.8224,-.203;.3012,-2.492,.3283;-.4928,-2.8837,.7039;.5189,-1.753,.9338;1.8779,.411,-2.2008;2.5219,-.2392,-1.9049;1.6914,.9506,-1.402;.7568,-.2907,1.9027;-.187,-.052,2.0661;1.1504,-.4124,2.7725; 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 1532 GEPOL Volume 820.6597 GEPOL Surface-area 664.7363 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00985126 392.56965029 -926.57950155 -1518.04218858 591.46268703 -0.06141636 -1064.67365420 530.66380294 2.00630540 34.999953346941 34.999953346941 69.999906693883 -35.077571714649 -3.126290530071 -38.203862244721 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.3338 -530.2117 -530.1331 -530.0357 -529.9903 -529.9732 -529.7539 -30.5422 -30.2328 -30.1345 -30.0342 -29.8314 -29.6647 -29.4011 -16.2774 -16.1043 -15.8682 -15.7956 -15.7859 -15.5761 -15.5320 -13.2913 -12.9008 -12.5210 -12.2079 -12.1231 -12.0648 -11.4693 -10.1768 -10.1535 -10.0196 -9.9410 -9.9330 -9.8189 -9.7259 2.9269 4.3996 4.4625 4.9337 5.2341 6.3548 6.7661 7.9520 8.1577 8.7412 8.9351 9.1478 9.7473 9.7555 22.1457 22.4846 23.0536 23.7237 23.8984 24.3624 24.6056 25.0916 25.4874 25.8326 26.0548 26.6110 27.0035 27.2622 27.4489 28.0268 28.2984 28.9963 29.3888 29.9978 30.4482 31.1200 31.2784 31.5746 32.0620 32.4503 32.9154 33.2990 33.6930 34.2136 34.7285 35.8813 37.1780 38.4638 40.2781 46.4829 47.5995 48.0162 48.1670 48.2609 48.3187 48.4345 48.5103 48.5533 48.6421 48.7484 48.8063 48.8468 48.8655 49.0264 49.2072 49.3258 49.3569 49.5314 50.2982 50.7265 52.1118 52.8024 53.6037 53.7748 54.3276 54.8634 55.5978 67.4337 68.3809 68.5862 68.8753 69.7539 69.7673 70.7340 73.5194 73.7981 74.2182 74.5475 74.8165 75.2161 75.4773 687.0105 688.6909 691.7129 694.0640 694.4023 695.2844 696.5503 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.948611 0.448543 0.445674 0.451349 -0.910468 0.465396 -0.905201 0.465190 0.460796 0.466874 -0.926913 0.449641 -0.913141 0.457701 0.460293 -0.915146 0.455904 0.453068 -0.896804 0.466501 0.469356 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.9486 0.5515 0.5543 0.5487 8.9105 0.5346 8.9052 0.5348 0.5392 0.5331 8.9269 0.5504 8.9131 0.5423 0.5397 8.9151 0.5441 0.5469 8.8968 0.5335 0.5306 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9486 0.4485 0.4457 0.4513 -0.9105 0.4654 -0.9052 0.4652 0.4608 0.4669 -0.9269 0.4496 -0.9131 0.4577 0.4603 -0.9151 0.4559 0.4531 -0.8968 0.4665 0.4694 1.5927 0.8261 0.8279 0.8164 1.6356 0.8064 1.6728 0.8112 0.7721 0.7674 1.6153 0.8160 1.6263 0.7747 0.8129 1.6193 0.7768 0.8222 1.6876 0.8069 0.7651 1.5927 0.8261 0.8279 0.8164 1.6356 0.8064 1.6728 0.8112 0.7721 0.7674 1.6153 0.8160 1.6263 0.7747 0.8129 1.6193 0.7768 0.8222 1.6876 0.8069 0.7651 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6772 0.6838 0.1827 0.1501 0.1449 0.7072 0.1104 0.6660 0.7735 0.1672 0.1401 0.6248 0.7649 0.1049 0.7118 0.1540 0.7760 0.6708 0.1410 0.7777 0.6673 0.6355 0.7632 0 1 0 2 0 7 1 12 2 15 3 10 3 18 4 5 4 8 4 19 5 6 6 7 6 9 6 11 10 11 10 17 12 13 12 14 14 18 15 16 15 17 18 19 18 20 -0.007514777 -533.958255645236 -0.74649 -0.09521 -0.84170 0.20670 0.04161 0.24832 2.13946 0.31561 2.45506 2.60719 6.62696