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:-.9346,2.3489,-.5263;-.2459,2.3635,-1.1986;-.4439,2.1815,.312;2.2428,-.0651,-.524;-.5485,-2.3942,-1.1085;-.6267,-2.8291,-.2534;.489,1.5927,1.6819;1.2065,1.2579,1.1027;-1.0725,-1.5745,-1.0075;-.0619,.8099,1.8764;2.372,.8406,-.1602;3.2762,.8448,.1806;2.0526,-1.6244,-1.2326;2.2202,-1.4895,-2.1705;1.1079,-1.8983,-1.1876;-1.2911,-.5708,2.0323;-1.6244,-.4715,1.1186;-1.9767,-.1748,2.5797;-2.0003,-.1141,-.6173;-1.6425,.8068,-.6669;-2.939,-.0501,-.8179; 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 379.4136916065 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 3.283e-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:-.9346,2.3489,-.5263;-.2459,2.3635,-1.1986;-.4439,2.1815,.312;2.2428,-.0651,-.524;-.5485,-2.3942,-1.1085;-.6267,-2.8291,-.2534;.489,1.5927,1.6819;1.2065,1.2579,1.1027;-1.0725,-1.5745,-1.0075;-.0619,.8099,1.8764;2.372,.8406,-.1602;3.2762,.8448,.1806;2.0526,-1.6244,-1.2326;2.2202,-1.4895,-2.1705;1.1079,-1.8983,-1.1876;-1.2911,-.5708,2.0323;-1.6244,-.4715,1.1186;-1.9767,-.1748,2.5797;-2.0003,-.1141,-.6173;-1.6425,.8068,-.6669;-2.939,-.0501,-.8179; 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 1555 GEPOL Volume 823.9566 GEPOL Surface-area 681.0654 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00350033 379.41369161 -913.41719194 -1492.01233187 578.59513994 -0.06208621 -1064.67791031 530.67440998 2.00627332 35.000010706361 35.000010706361 70.000021412723 -35.081036927682 -3.124621183013 -38.205658110695 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 -530.3429 -530.1410 -530.1211 -530.0415 -530.0102 -529.9327 -529.6856 -30.5324 -30.2504 -30.0951 -29.9932 -29.8072 -29.6608 -29.3509 -16.2244 -16.0095 -15.8245 -15.7726 -15.7526 -15.7430 -15.6168 -13.2585 -12.8123 -12.6391 -12.3486 -12.0015 -11.7580 -11.4212 -10.2327 -10.0601 -10.0208 -9.9785 -9.9340 -9.8321 -9.6500 3.0382 4.1980 4.3798 4.8975 5.3821 5.4837 6.6439 7.7963 8.0687 8.6694 9.0797 9.2807 9.5900 10.1801 22.6771 22.8624 22.9354 23.4462 23.7250 24.1080 24.5409 25.0102 25.2140 25.4351 26.0055 26.5106 26.8269 27.0520 27.6244 27.8953 28.0900 28.3545 29.0659 29.1788 30.4205 31.0102 31.3866 31.8588 32.0622 32.7625 32.8109 33.1959 33.5683 33.7637 34.5225 34.8753 35.5793 38.7848 39.6661 45.8268 47.5194 48.0430 48.2036 48.2554 48.4382 48.4676 48.5419 48.6541 48.6971 48.7694 48.8096 48.8237 48.9144 49.0085 49.0990 49.2531 49.3564 49.4201 49.7267 50.2628 52.1884 52.4167 53.6123 53.8344 54.2405 54.5785 55.8273 68.0093 68.1267 68.4459 68.7814 69.3106 69.7266 70.8262 73.5934 73.9870 74.5098 74.8743 75.2234 75.5125 75.6792 686.1805 689.7133 691.6639 692.8669 695.0599 695.3114 696.4150 -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 -0.911007 0.458649 0.453778 0.459808 -0.910430 0.460371 -0.952672 0.450889 0.468774 0.443383 -0.921985 0.455916 -0.918119 0.457791 0.461546 -0.912822 0.458532 0.457469 -0.901111 0.470503 0.470736 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 8.9110 0.5414 0.5462 0.5402 8.9104 0.5396 8.9527 0.5491 0.5312 0.5566 8.9220 0.5441 8.9181 0.5422 0.5385 8.9128 0.5415 0.5425 8.9011 0.5295 0.5293 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 -0.9110 0.4586 0.4538 0.4598 -0.9104 0.4604 -0.9527 0.4509 0.4688 0.4434 -0.9220 0.4559 -0.9181 0.4578 0.4615 -0.9128 0.4585 0.4575 -0.9011 0.4705 0.4707 1.6340 0.7753 0.8245 0.8162 1.6366 0.7726 1.5844 0.8231 0.8023 0.8296 1.6122 0.7761 1.6220 0.7742 0.8138 1.6221 0.8129 0.7752 1.6836 0.8055 0.7634 1.6340 0.7753 0.8245 0.8162 1.6366 0.7726 1.5844 0.8231 0.8023 0.8296 1.6122 0.7761 1.6220 0.7742 0.8138 1.6221 0.8129 0.7752 1.6836 0.8055 0.7634 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7733 0.6537 0.1742 0.1711 0.6562 0.1602 0.7725 0.6747 0.1587 0.6757 0.6921 0.1461 0.1258 0.1381 0.7771 0.7754 0.6560 0.6783 0.7770 0.1291 0.6277 0.7616 0 1 0 2 0 19 2 6 3 10 3 12 4 5 4 8 4 14 6 7 6 9 7 10 8 18 9 15 10 11 12 13 12 14 15 16 15 17 16 18 18 19 18 20 -0.006834852 -533.955399323985 -0.71423 -0.23928 -0.95351 -0.37127 -0.17618 -0.54745 -0.66204 -0.22047 -0.88251 1.40986 3.58358 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:-.9358,2.3474,-.5253;-.2491,2.3631,-1.1999;-.4427,2.1804,.3116;2.2417,-.0603,-.5276;-.5486,-2.3928,-1.1084;-.6274,-2.8282,-.2537;.4887,1.5927,1.6768;1.2059,1.2598,1.096;-1.0736,-1.574,-1.0082;-.0611,.8097,1.8728;2.3782,.8435,-.1616;3.2726,.834,.1928;2.0518,-1.6227,-1.2305;2.2216,-1.4894,-2.1679;1.1071,-1.8959,-1.1866;-1.2887,-.5712,2.0315;-1.6232,-.471,1.1185;-1.9742,-.1778,2.58;-2.001,-.1139,-.6164;-1.643,.8068,-.6661;-2.9402,-.05,-.8151; 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 379.5285080271 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 3.277e-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:-.9358,2.3474,-.5253;-.2491,2.3631,-1.1999;-.4427,2.1804,.3116;2.2417,-.0603,-.5276;-.5486,-2.3928,-1.1084;-.6274,-2.8282,-.2537;.4887,1.5927,1.6768;1.2059,1.2598,1.096;-1.0736,-1.574,-1.0082;-.0611,.8097,1.8728;2.3782,.8435,-.1616;3.2726,.834,.1928;2.0518,-1.6227,-1.2305;2.2216,-1.4894,-2.1679;1.1071,-1.8959,-1.1866;-1.2887,-.5712,2.0315;-1.6232,-.471,1.1185;-1.9742,-.1778,2.58;-2.001,-.1139,-.6164;-1.643,.8068,-.6661;-2.9402,-.05,-.8151; 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 1558 GEPOL Volume 823.9549 GEPOL Surface-area 680.9554 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00354383 379.52850803 -913.53205185 -1492.22815778 578.69610592 -0.06204093 -1064.69108442 530.68754059 2.00624850 35.000011814599 35.000011814599 70.000023629199 -35.082790034842 -3.124814492052 -38.207604526895 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 -530.3417 -530.1402 -530.1127 -530.0380 -530.0100 -529.9271 -529.6912 -30.5333 -30.2540 -30.1057 -29.9944 -29.8115 -29.6710 -29.3579 -16.2256 -16.0120 -15.8338 -15.7747 -15.7624 -15.7490 -15.6291 -13.2595 -12.8153 -12.6391 -12.3483 -12.0000 -11.7645 -11.4249 -10.2318 -10.0576 -10.0208 -9.9786 -9.9346 -9.8391 -9.6520 3.0424 4.2090 4.3831 4.9020 5.3864 5.4968 6.6542 7.7991 8.0793 8.6829 9.0848 9.2912 9.5996 10.1824 22.6678 22.8729 22.9385 23.4478 23.7274 24.0973 24.5327 25.0086 25.2108 25.4331 26.0140 26.5311 26.8376 27.0513 27.6388 27.8933 28.0980 28.3496 29.0662 29.2006 30.4289 31.0182 31.4004 31.8586 32.0551 32.7626 32.8253 33.1929 33.5750 33.7821 34.5395 34.8859 35.5888 38.7970 39.6876 45.8374 47.5261 48.0448 48.2038 48.2454 48.4414 48.4656 48.5384 48.6524 48.6963 48.7652 48.8098 48.8201 48.9020 48.9987 49.0991 49.2587 49.3552 49.4243 49.7203 50.2633 52.1701 52.4271 53.6118 53.8294 54.2227 54.5800 55.8291 68.0145 68.1564 68.4868 68.8061 69.3669 69.7378 70.8492 73.6127 74.0087 74.5328 74.9080 75.2487 75.5403 75.7014 686.1893 689.7290 691.6689 692.8887 695.0702 695.3206 696.4369 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 -0.911251 0.458603 0.453977 0.459810 -0.910447 0.460375 -0.952644 0.451012 0.468790 0.443557 -0.921997 0.455892 -0.918178 0.457804 0.461587 -0.912853 0.458537 0.457437 -0.901253 0.470536 0.470706 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 8.9113 0.5414 0.5460 0.5402 8.9104 0.5396 8.9526 0.5490 0.5312 0.5564 8.9220 0.5441 8.9182 0.5422 0.5384 8.9129 0.5415 0.5426 8.9013 0.5295 0.5293 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 -0.9113 0.4586 0.4540 0.4598 -0.9104 0.4604 -0.9526 0.4510 0.4688 0.4436 -0.9220 0.4559 -0.9182 0.4578 0.4616 -0.9129 0.4585 0.4574 -0.9013 0.4705 0.4707 1.6338 0.7753 0.8243 0.8162 1.6366 0.7726 1.5846 0.8231 0.8023 0.8295 1.6123 0.7760 1.6220 0.7742 0.8138 1.6221 0.8129 0.7752 1.6834 0.8055 0.7635 1.6338 0.7753 0.8243 0.8162 1.6366 0.7726 1.5846 0.8231 0.8023 0.8295 1.6123 0.7760 1.6220 0.7742 0.8138 1.6221 0.8129 0.7752 1.6834 0.8055 0.7635 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7733 0.6529 0.1746 0.1718 0.6563 0.1603 0.7724 0.6747 0.1588 0.6754 0.6919 0.1462 0.1258 0.1381 0.7771 0.7754 0.6560 0.6782 0.7770 0.1293 0.6273 0.7616 0 1 0 2 0 19 2 6 3 10 3 12 4 5 4 8 4 14 6 7 6 9 7 10 8 18 9 15 10 11 12 13 12 14 15 16 15 17 16 18 18 19 18 20 -0.006838932 -533.955418143503 -0.72838 -0.23827 -0.96665 -0.38159 -0.17664 -0.55823 -0.65398 -0.21778 -0.87176 1.41633 3.60002 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:-.9358,2.3474,-.5253;-.2491,2.3631,-1.1999;-.4427,2.1804,.3116;2.2417,-.0603,-.5276;-.5486,-2.3928,-1.1084;-.6274,-2.8282,-.2537;.4887,1.5927,1.6768;1.2059,1.2598,1.096;-1.0736,-1.574,-1.0082;-.0611,.8097,1.8728;2.3782,.8435,-.1616;3.2726,.834,.1928;2.0518,-1.6227,-1.2305;2.2216,-1.4894,-2.1679;1.1071,-1.8959,-1.1866;-1.2887,-.5712,2.0315;-1.6232,-.471,1.1185;-1.9742,-.1778,2.58;-2.001,-.1139,-.6164;-1.643,.8068,-.6661;-2.9402,-.05,-.8151; 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 379.5285080271 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 3.277e-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 0.017 sec Total time needed 0.022 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:-.9358,2.3474,-.5253;-.2491,2.3631,-1.1999;-.4427,2.1804,.3116;2.2417,-.0603,-.5276;-.5486,-2.3928,-1.1084;-.6274,-2.8282,-.2537;.4887,1.5927,1.6768;1.2059,1.2598,1.096;-1.0736,-1.574,-1.0082;-.0611,.8097,1.8728;2.3782,.8435,-.1616;3.2726,.834,.1928;2.0518,-1.6227,-1.2305;2.2216,-1.4894,-2.1679;1.1071,-1.8959,-1.1866;-1.2887,-.5712,2.0315;-1.6232,-.471,1.1185;-1.9742,-.1778,2.58;-2.001,-.1139,-.6164;-1.643,.8068,-.6661;-2.9402,-.05,-.8151; 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 1558 GEPOL Volume 823.9549 GEPOL Surface-area 680.9554 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00350458 379.52850803 -913.53201261 -1492.22616265 578.69415005 -0.06204186 -1064.68850782 530.68500324 2.00625324 35.000011816740 35.000011816740 70.000023633480 -35.082718686547 -3.124812450200 -38.207531136747 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 -530.3416 -530.1391 -530.1152 -530.0367 -530.0085 -529.9117 -529.6877 -30.5332 -30.2531 -30.1030 -29.9940 -29.8102 -29.6684 -29.3559 -16.2256 -16.0116 -15.8321 -15.7743 -15.7601 -15.7480 -15.6276 -13.2591 -12.8133 -12.6382 -12.3483 -11.9992 -11.7626 -11.4235 -10.2316 -10.0578 -10.0203 -9.9764 -9.9337 -9.8343 -9.6510 3.0429 4.2107 4.3834 4.9025 5.3868 5.4984 6.6549 7.7994 8.0801 8.6830 9.0858 9.2918 9.6000 10.1837 22.6684 22.8738 22.9393 23.4483 23.7276 24.0982 24.5335 25.0086 25.2116 25.4337 26.0152 26.5337 26.8393 27.0520 27.6397 27.8941 28.0983 28.3503 29.0667 29.2020 30.4294 31.0199 31.4009 31.8599 32.0561 32.7631 32.8256 33.1942 33.5750 33.7854 34.5405 34.8868 35.5899 38.7974 39.6889 45.8383 47.5267 48.0457 48.2041 48.2474 48.4417 48.4663 48.5391 48.6530 48.6968 48.7662 48.8108 48.8211 48.9052 49.0009 49.1005 49.2588 49.3555 49.4255 49.7213 50.2637 52.1720 52.4281 53.6119 53.8302 54.2233 54.5817 55.8305 68.0149 68.1564 68.4880 68.8068 69.3704 69.7381 70.8505 73.6130 74.0089 74.5332 74.9093 75.2500 75.5405 75.7043 686.1912 689.7320 691.6738 692.8886 695.0716 695.3252 696.4393 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 -0.911310 0.458612 0.454000 0.459713 -0.910436 0.460368 -0.952630 0.450979 0.468788 0.443542 -0.921795 0.455856 -0.918177 0.457801 0.461576 -0.912846 0.458527 0.457441 -0.901258 0.470546 0.470702 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 8.9113 0.5414 0.5460 0.5403 8.9104 0.5396 8.9526 0.5490 0.5312 0.5565 8.9218 0.5441 8.9182 0.5422 0.5384 8.9128 0.5415 0.5426 8.9013 0.5295 0.5293 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 -0.9113 0.4586 0.4540 0.4597 -0.9104 0.4604 -0.9526 0.4510 0.4688 0.4435 -0.9218 0.4559 -0.9182 0.4578 0.4616 -0.9128 0.4585 0.4574 -0.9013 0.4705 0.4707 1.6337 0.7753 0.8243 0.8163 1.6366 0.7726 1.5847 0.8231 0.8023 0.8295 1.6126 0.7760 1.6220 0.7742 0.8139 1.6221 0.8129 0.7752 1.6834 0.8055 0.7635 1.6337 0.7753 0.8243 0.8163 1.6366 0.7726 1.5847 0.8231 0.8023 0.8295 1.6126 0.7760 1.6220 0.7742 0.8139 1.6221 0.8129 0.7752 1.6834 0.8055 0.7635 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7733 0.6528 0.1746 0.1719 0.6564 0.1603 0.7724 0.6747 0.1588 0.6754 0.6919 0.1463 0.1258 0.1382 0.7772 0.7754 0.6560 0.6782 0.7770 0.1293 0.6273 0.7616 0 1 0 2 0 19 2 6 3 10 3 12 4 5 4 8 4 14 6 7 6 9 7 10 8 18 9 15 10 11 12 13 12 14 15 16 15 17 16 18 18 19 18 20 -0.006838932 -533.955378896378 -0.72838 -0.23785 -0.96623 -0.38159 -0.17648 -0.55807 -0.65398 -0.21774 -0.87173 1.41596 3.59909