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 O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.184,1.4666,-1.3578;1.3159,1.5395,-.3817;1.6493,2.215,-1.7452;-.29,-1.6046,-1.5095;-1.9875,1.8492,-1.8963;1.3436,1.4612,1.3532;.3847,1.5309,1.5075;1.5373,-1.3724,-1.5044;1.5221,-.4073,-1.6167;1.5192,.5052,1.4405;1.6398,-1.4809,-.5414;-1.263,-1.5974,-1.4055;-1.4897,-.6546,-1.4737;-1.5271,1.2464,-1.3019;-.5683,1.4219,-1.4286;-1.4808,1.2823,1.4495;-2.14,1.8418,1.871;-1.6247,1.3728,.4855;-1.1976,-1.5526,1.3746;-1.3996,-.6138,1.5308;-1.2888,-1.65,.4026;1.5011,-1.3314,1.3081;1.9269,-1.9195,1.9392;.5296,-1.4796,1.4059; 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 568 RIJ-ON(X) (HFX calculated with O(N)) on functions 568 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 80 Dim 152 ENuc 509.2231310697 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 3.385e-02 Time for diagonalization 0.007 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 0.025 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" 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.184,1.4666,-1.3578;1.3159,1.5395,-.3817;1.6493,2.215,-1.7452;-.29,-1.6046,-1.5095;-1.9875,1.8492,-1.8963;1.3436,1.4612,1.3532;.3847,1.5309,1.5075;1.5373,-1.3724,-1.5044;1.5221,-.4073,-1.6167;1.5192,.5052,1.4405;1.6398,-1.4809,-.5414;-1.263,-1.5974,-1.4055;-1.4897,-.6546,-1.4737;-1.5271,1.2464,-1.3019;-.5683,1.4219,-1.4286;-1.4808,1.2823,1.4495;-2.14,1.8418,1.871;-1.6247,1.3728,.4855;-1.1976,-1.5526,1.3746;-1.3996,-.6138,1.5308;-1.2888,-1.65,.4026;1.5011,-1.3314,1.3081;1.9269,-1.9195,1.9392;.5296,-1.4796,1.4059; 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 1740 GEPOL Volume 929.8034 GEPOL Surface-area 727.7599 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -610.30804258 509.22313107 -1119.53117365 -1855.91809025 736.38691660 -0.06482913 -1216.74176302 606.43372044 2.00638870 40.000080624071 40.000080624071 80.000161248142 -40.082896993935 -3.575876063800 -43.658773057735 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.3559 -530.3309 -530.3260 -530.2500 -529.9254 -529.8551 -529.8378 -529.8045 -30.6067 -30.3069 -30.2469 -30.0892 -29.8830 -29.7336 -29.6721 -29.3672 -16.4930 -16.1658 -16.1264 -15.8919 -15.7030 -15.6227 -15.5600 -15.5421 -13.4249 -12.7849 -12.7328 -12.5343 -12.2375 -11.9962 -11.9266 -11.3485 -10.2852 -10.2135 -10.1197 -10.1017 -9.8953 -9.8473 -9.7986 -9.6830 2.7823 4.1779 4.3370 4.8989 5.5118 6.4254 6.4714 7.3766 7.9725 8.5691 8.7564 8.8664 9.0812 9.3443 9.4257 9.6978 22.3813 22.6302 23.0118 23.3189 23.4465 24.1991 24.4360 25.0303 25.1610 25.3255 25.9872 26.0613 26.5729 26.7709 26.8716 27.5605 28.0541 28.3062 28.8187 29.3558 29.6456 29.9023 30.2213 30.4424 30.8203 30.8948 31.4906 31.8505 32.0006 32.8977 33.4225 33.8141 34.2785 34.9083 36.0117 37.5576 38.4301 38.5322 38.8175 40.7166 45.0784 47.8481 48.1672 48.1871 48.2500 48.3169 48.3611 48.4716 48.5011 48.5502 48.6010 48.6523 48.7561 48.8732 48.9333 48.9801 49.0074 49.2525 49.3624 49.5470 49.8314 50.1269 51.7426 51.7705 52.6925 53.3501 53.5194 53.6366 54.6977 54.8741 55.6644 56.0022 67.6845 68.5985 68.8887 69.1454 69.6255 69.8234 70.1508 70.4419 72.9739 73.8732 73.9266 74.3416 74.4298 74.4362 74.6786 75.0084 685.4095 690.9025 692.1188 692.5580 694.1642 694.7017 695.4112 696.3299 -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 O H H H H O H O H H H O H O H O H H O H H O H H -0.897516 0.464572 0.470494 0.442822 0.471407 -0.935130 0.451718 -0.935669 0.448874 0.453860 0.449722 -0.940053 0.447632 -0.894696 0.471065 -0.894388 0.470150 0.467831 -0.939535 0.449710 0.446359 -0.900241 0.468147 0.462865 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H 8.8975 0.5354 0.5295 0.5572 0.5286 8.9351 0.5483 8.9357 0.5511 0.5461 0.5503 8.9401 0.5524 8.8947 0.5289 8.8944 0.5298 0.5322 8.9395 0.5503 0.5536 8.9002 0.5319 0.5371 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8975 0.4646 0.4705 0.4428 0.4714 -0.9351 0.4517 -0.9357 0.4489 0.4539 0.4497 -0.9401 0.4476 -0.8947 0.4711 -0.8944 0.4702 0.4678 -0.9395 0.4497 0.4464 -0.9002 0.4681 0.4629 1.6843 0.8101 0.7642 0.8319 0.7637 1.6103 0.8168 1.6020 0.8174 0.8162 0.8198 1.5962 0.8197 1.6879 0.7989 1.6843 0.7648 0.8012 1.6019 0.8184 0.8291 1.6801 0.7664 0.8124 1.6843 0.8101 0.7642 0.8319 0.7637 1.6103 0.8168 1.6020 0.8174 0.8162 0.8198 1.5962 0.8197 1.6879 0.7989 1.6843 0.7648 0.8012 1.6019 0.8184 0.8291 1.6801 0.7664 0.8124 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6351 0.7622 0.1047 0.1457 0.1723 0.1463 0.6868 0.7617 0.7017 0.6924 0.1156 0.7131 0.7005 0.1247 0.1198 0.7100 0.1545 0.1091 0.6489 0.1348 0.7625 0.6618 0.1125 0.7059 0.6760 0.1738 0.7639 0.6341 0 1 0 2 0 8 0 14 1 5 3 7 3 11 4 13 5 6 5 9 6 15 7 8 7 10 9 21 10 21 11 12 11 20 12 13 13 14 13 17 15 16 15 17 15 19 18 19 18 20 18 23 21 22 21 23 -0.009592408 -610.242553469770 -0.41332 -0.04921 -0.46253 2.71377 0.44401 3.15777 0.13175 0.02703 0.15878 3.19542 8.12210 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 O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.1821,1.4672,-1.3578;1.3183,1.5358,-.382;1.6453,2.2168,-1.7445;-.29,-1.6057,-1.5078;-1.987,1.8537,-1.8863;1.3442,1.461,1.3497;.3854,1.5321,1.5051;1.5372,-1.3711,-1.5037;1.5225,-.406,-1.6149;1.5181,.5048,1.4406;1.6398,-1.4801,-.5409;-1.2633,-1.599,-1.407;-1.4891,-.6559,-1.4774;-1.5262,1.2445,-1.3007;-.5676,1.4184,-1.4293;-1.479,1.2818,1.4486;-2.1391,1.8411,1.869;-1.6226,1.3718,.4843;-1.1952,-1.5519,1.3726;-1.4007,-.6139,1.5289;-1.2905,-1.6497,.4012;1.5001,-1.3318,1.308;1.9255,-1.9187,1.9405;.5283,-1.4762,1.4097; 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 568 RIJ-ON(X) (HFX calculated with O(N)) on functions 568 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 80 Dim 152 ENuc 509.4321701770 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 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.016 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" 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.1821,1.4672,-1.3578;1.3183,1.5358,-.382;1.6453,2.2168,-1.7445;-.29,-1.6057,-1.5078;-1.987,1.8537,-1.8863;1.3442,1.461,1.3497;.3854,1.5321,1.5051;1.5372,-1.3711,-1.5037;1.5225,-.406,-1.6149;1.5181,.5048,1.4406;1.6398,-1.4801,-.5409;-1.2633,-1.599,-1.407;-1.4891,-.6559,-1.4774;-1.5262,1.2445,-1.3007;-.5676,1.4184,-1.4293;-1.479,1.2818,1.4486;-2.1391,1.8411,1.869;-1.6226,1.3718,.4843;-1.1952,-1.5519,1.3726;-1.4007,-.6139,1.5289;-1.2905,-1.6497,.4012;1.5001,-1.3318,1.308;1.9255,-1.9187,1.9405;.5283,-1.4762,1.4097; 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 1739 GEPOL Volume 929.4922 GEPOL Surface-area 727.3804 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.7s -610.30821141 509.43217018 -1119.74038158 -1856.33688709 736.59650550 -0.06475320 -1216.74925065 606.44103924 2.00637683 40.000079333295 40.000079333295 80.000158666591 -40.083446581023 -3.576047889937 -43.659494470961 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.3852 -530.3394 -530.3217 -530.2437 -529.9259 -529.8618 -529.8387 -529.7883 -30.6159 -30.3112 -30.2488 -30.0939 -29.8848 -29.7364 -29.6710 -29.3666 -16.5013 -16.1682 -16.1246 -15.9074 -15.7006 -15.6227 -15.5576 -15.5355 -13.4306 -12.7911 -12.7358 -12.5382 -12.2353 -11.9991 -11.9301 -11.3487 -10.2950 -10.2133 -10.1169 -10.1060 -9.8954 -9.8501 -9.7957 -9.6803 2.7864 4.1827 4.3397 4.9032 5.5157 6.4278 6.4732 7.3803 7.9769 8.5728 8.7679 8.8702 9.0924 9.3460 9.4286 9.7134 22.3729 22.6272 23.0083 23.3191 23.4419 24.1913 24.4327 25.0204 25.1557 25.3286 25.9865 26.0609 26.5666 26.7753 26.8724 27.5626 28.0648 28.3126 28.8262 29.3562 29.6475 29.9064 30.2262 30.4469 30.8299 30.9000 31.5032 31.8553 32.0112 32.8971 33.4172 33.8247 34.2974 34.9353 36.0255 37.5492 38.4237 38.5208 38.8101 40.7255 45.0871 47.8505 48.1617 48.1807 48.2465 48.3122 48.3605 48.4694 48.4995 48.5428 48.5968 48.6505 48.7549 48.8721 48.9310 48.9849 49.0087 49.2425 49.3633 49.5491 49.8262 50.1295 51.7426 51.7674 52.6862 53.3411 53.5148 53.6350 54.6864 54.8749 55.6606 55.9887 67.6974 68.6059 68.9011 69.1695 69.6431 69.8412 70.1793 70.4495 72.9873 73.8737 73.9369 74.3877 74.4183 74.5082 74.6982 74.9982 685.4134 690.9032 692.1319 692.5742 694.1736 694.7085 695.4308 696.3432 -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 O H H H H O H O H H H O H O H O H H O H H O H H -0.897710 0.464657 0.470503 0.442780 0.471377 -0.934978 0.451740 -0.935734 0.448891 0.453891 0.449722 -0.939917 0.447666 -0.894940 0.471235 -0.894455 0.470105 0.467831 -0.939386 0.449797 0.446330 -0.900421 0.468076 0.462940 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H 8.8977 0.5353 0.5295 0.5572 0.5286 8.9350 0.5483 8.9357 0.5511 0.5461 0.5503 8.9399 0.5523 8.8949 0.5288 8.8945 0.5299 0.5322 8.9394 0.5502 0.5537 8.9004 0.5319 0.5371 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8977 0.4647 0.4705 0.4428 0.4714 -0.9350 0.4517 -0.9357 0.4489 0.4539 0.4497 -0.9399 0.4477 -0.8949 0.4712 -0.8945 0.4701 0.4678 -0.9394 0.4498 0.4463 -0.9004 0.4681 0.4629 1.6841 0.8101 0.7642 0.8319 0.7637 1.6107 0.8168 1.6020 0.8174 0.8162 0.8198 1.5964 0.8196 1.6877 0.7988 1.6843 0.7649 0.8012 1.6022 0.8183 0.8292 1.6799 0.7665 0.8123 1.6841 0.8101 0.7642 0.8319 0.7637 1.6107 0.8168 1.6020 0.8174 0.8162 0.8198 1.5964 0.8196 1.6877 0.7988 1.6843 0.7649 0.8012 1.6022 0.8183 0.8292 1.6799 0.7665 0.8123 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6345 0.7622 0.1047 0.1460 0.1728 0.1462 0.6868 0.7617 0.7015 0.6923 0.1157 0.7131 0.7004 0.1248 0.1199 0.7102 0.1545 0.1089 0.6484 0.1352 0.7625 0.6614 0.1126 0.7057 0.6761 0.1742 0.7640 0.6336 0 1 0 2 0 8 0 14 1 5 3 7 3 11 4 13 5 6 5 9 6 15 7 8 7 10 9 21 10 21 11 12 11 20 12 13 13 14 13 17 15 16 15 17 15 19 18 19 18 20 18 23 21 22 21 23 -0.009599539 -610.242652226024 -0.41888 -0.04994 -0.46883 2.71933 0.44419 3.16352 0.14722 0.02876 0.17598 3.20291 8.14114 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 O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.1808,1.466,-1.3566;1.312,1.5407,-.3805;1.6419,2.2151,-1.7461;-.2903,-1.6054,-1.5121;-1.9854,1.8535,-1.8789;1.3455,1.4615,1.3459;.3865,1.5306,1.5026;1.5379,-1.3703,-1.5005;1.5217,-.4054,-1.6131;1.52,.5052,1.4355;1.6391,-1.4769,-.5374;-1.2633,-1.6015,-1.4085;-1.4902,-.6585,-1.4779;-1.5238,1.2434,-1.297;-.5654,1.4187,-1.425;-1.476,1.2815,1.4475;-2.1368,1.8409,1.867;-1.6197,1.3713,.4828;-1.1951,-1.5513,1.3713;-1.3978,-.6121,1.5254;-1.2878,-1.6494,.3999;1.4965,-1.3296,1.312;1.9214,-1.9178,1.9438;.5249,-1.4816,1.406; 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 568 RIJ-ON(X) (HFX calculated with O(N)) on functions 568 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 80 Dim 152 ENuc 509.7291369794 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 0.008 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.027 sec Total time needed 0.035 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" 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.1808,1.466,-1.3566;1.312,1.5407,-.3805;1.6419,2.2151,-1.7461;-.2903,-1.6054,-1.5121;-1.9854,1.8535,-1.8789;1.3455,1.4615,1.3459;.3865,1.5306,1.5026;1.5379,-1.3703,-1.5005;1.5217,-.4054,-1.6131;1.52,.5052,1.4355;1.6391,-1.4769,-.5374;-1.2633,-1.6015,-1.4085;-1.4902,-.6585,-1.4779;-1.5238,1.2434,-1.297;-.5654,1.4187,-1.425;-1.476,1.2815,1.4475;-2.1368,1.8409,1.867;-1.6197,1.3713,.4828;-1.1951,-1.5513,1.3713;-1.3978,-.6121,1.5254;-1.2878,-1.6494,.3999;1.4965,-1.3296,1.312;1.9214,-1.9178,1.9438;.5249,-1.4816,1.406; 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 1739 GEPOL Volume 928.9805 GEPOL Surface-area 726.7494 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -610.30822326 509.72913698 -1120.03736024 -1856.91721088 736.87985064 -0.06480595 -1216.75363948 606.44541622 2.00636959 40.000079083165 40.000079083165 80.000158166331 -40.084419240503 -3.576295383415 -43.660714623918 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.3556 -530.3239 -530.3230 -530.2421 -529.9263 -529.8560 -529.8343 -529.8075 -30.6192 -30.3117 -30.2478 -30.0941 -29.8849 -29.7363 -29.6711 -29.3683 -16.5073 -16.1681 -16.1228 -15.9069 -15.6988 -15.6205 -15.5555 -15.5357 -13.4368 -12.7896 -12.7364 -12.5409 -12.2412 -11.9975 -11.9317 -11.3473 -10.2874 -10.2129 -10.1159 -10.1015 -9.8954 -9.8471 -9.8002 -9.6837 2.7919 4.1889 4.3464 4.9095 5.5198 6.4366 6.4807 7.3831 7.9910 8.5858 8.7801 8.8723 9.1152 9.3490 9.4412 9.7318 22.3698 22.6186 23.0013 23.3099 23.4413 24.1923 24.4322 25.0173 25.1510 25.3204 25.9846 26.0535 26.5701 26.7748 26.8753 27.5671 28.0645 28.3171 28.8342 29.3596 29.6543 29.9204 30.2325 30.4574 30.8636 30.9184 31.5221 31.8676 32.0312 32.8865 33.4170 33.8378 34.3369 34.9703 36.0394 37.5570 38.4269 38.5344 38.8120 40.7276 45.1035 47.8483 48.1612 48.1804 48.2479 48.3154 48.3600 48.4672 48.5016 48.5425 48.5984 48.6532 48.7581 48.8704 48.9340 48.9816 49.0128 49.2476 49.3588 49.5455 49.8216 50.1232 51.7380 51.7697 52.6879 53.3480 53.5030 53.6362 54.6911 54.8594 55.6640 55.9888 67.7142 68.6288 68.9284 69.2089 69.6682 69.8772 70.2221 70.4797 73.0416 73.8929 73.9770 74.4073 74.4366 74.5112 74.7291 75.0287 685.4269 690.9217 692.1727 692.6049 694.2066 694.7247 695.4744 696.3666 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 O H H H H O H O H H H O H O H O H H O H H O H H -0.897887 0.464886 0.470420 0.442812 0.471204 -0.935014 0.451851 -0.935824 0.448883 0.453913 0.449656 -0.939778 0.447740 -0.894878 0.471345 -0.894682 0.470077 0.467952 -0.939302 0.449842 0.446353 -0.900651 0.468022 0.463059 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H 8.8979 0.5351 0.5296 0.5572 0.5288 8.9350 0.5481 8.9358 0.5511 0.5461 0.5503 8.9398 0.5523 8.8949 0.5287 8.8947 0.5299 0.5320 8.9393 0.5502 0.5536 8.9007 0.5320 0.5369 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8979 0.4649 0.4704 0.4428 0.4712 -0.9350 0.4519 -0.9358 0.4489 0.4539 0.4497 -0.9398 0.4477 -0.8949 0.4713 -0.8947 0.4701 0.4680 -0.9393 0.4498 0.4464 -0.9007 0.4680 0.4631 1.6841 0.8098 0.7642 0.8319 0.7638 1.6109 0.8167 1.6018 0.8174 0.8163 0.8199 1.5967 0.8194 1.6879 0.7987 1.6842 0.7649 0.8011 1.6025 0.8183 0.8291 1.6796 0.7666 0.8122 1.6841 0.8098 0.7642 0.8319 0.7638 1.6109 0.8167 1.6018 0.8174 0.8163 0.8199 1.5967 0.8194 1.6879 0.7987 1.6842 0.7649 0.8011 1.6025 0.8183 0.8291 1.6796 0.7666 0.8122 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6334 0.7622 0.1049 0.1466 0.1736 0.1461 0.6870 0.7619 0.7011 0.6921 0.1160 0.7129 0.7005 0.1251 0.1199 0.7104 0.1545 0.1085 0.6477 0.1361 0.7625 0.6605 0.1130 0.7053 0.6760 0.1748 0.7640 0.6329 0 1 0 2 0 8 0 14 1 5 3 7 3 11 4 13 5 6 5 9 6 15 7 8 7 10 9 21 10 21 11 12 11 20 12 13 13 14 13 17 15 16 15 17 15 19 18 19 18 20 18 23 21 22 21 23 -0.009611911 -610.242544660481 -0.42526 -0.05122 -0.47648 2.72129 0.44379 3.16508 0.13630 0.02874 0.16505 3.20499 8.14645 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 O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.1795,1.4671,-1.3569;1.3136,1.5389,-.3806;1.6412,2.216,-1.746;-.2904,-1.6068,-1.5119;-1.9857,1.8523,-1.879;1.3458,1.4612,1.3448;.3867,1.5309,1.5008;1.5376,-1.3693,-1.5004;1.5214,-.4042,-1.6118;1.5196,.5048,1.4347;1.6386,-1.4774,-.5374;-1.2636,-1.6021,-1.4099;-1.4894,-.6588,-1.4782;-1.5237,1.2439,-1.295;-.5651,1.4193,-1.4229;-1.4751,1.2809,1.4474;-2.1356,1.8406,1.867;-1.6188,1.3708,.4827;-1.1952,-1.5515,1.3704;-1.3981,-.6123,1.5246;-1.287,-1.6496,.3988;1.496,-1.3301,1.3117;1.9202,-1.9179,1.9444;.5238,-1.4777,1.4087; 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 568 RIJ-ON(X) (HFX calculated with O(N)) on functions 568 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 80 Dim 152 ENuc 509.7851890757 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 3.349e-02 Time for diagonalization 0.008 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 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" 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.1795,1.4671,-1.3569;1.3136,1.5389,-.3806;1.6412,2.216,-1.746;-.2904,-1.6068,-1.5119;-1.9857,1.8523,-1.879;1.3458,1.4612,1.3448;.3867,1.5309,1.5008;1.5376,-1.3693,-1.5004;1.5214,-.4042,-1.6118;1.5196,.5048,1.4347;1.6386,-1.4774,-.5374;-1.2636,-1.6021,-1.4099;-1.4894,-.6588,-1.4782;-1.5237,1.2439,-1.295;-.5651,1.4193,-1.4229;-1.4751,1.2809,1.4474;-2.1356,1.8406,1.867;-1.6188,1.3708,.4827;-1.1952,-1.5515,1.3704;-1.3981,-.6123,1.5246;-1.287,-1.6496,.3988;1.496,-1.3301,1.3117;1.9202,-1.9179,1.9444;.5238,-1.4777,1.4087; 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 1740 GEPOL Volume 928.9076 GEPOL Surface-area 726.6459 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -610.30826862 509.78518908 -1120.09345769 -1857.02586452 736.93240682 -0.06478605 -1216.75130737 606.44303876 2.00637361 40.000077344288 40.000077344288 80.000154688576 -40.084202397810 -3.576329938998 -43.660532336808 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.3552 -530.3285 -530.3189 -530.2402 -529.9309 -529.8626 -529.8344 -529.7985 -30.6179 -30.3096 -30.2465 -30.0916 -29.8822 -29.7360 -29.6716 -29.3673 -16.5070 -16.1680 -16.1221 -15.9041 -15.7000 -15.6215 -15.5551 -15.5336 -13.4371 -12.7887 -12.7352 -12.5410 -12.2409 -11.9979 -11.9308 -11.3470 -10.2854 -10.2117 -10.1146 -10.1005 -9.8963 -9.8487 -9.7986 -9.6837 2.7922 4.1897 4.3470 4.9094 5.5191 6.4376 6.4803 7.3834 7.9947 8.5873 8.7855 8.8736 9.1164 9.3510 9.4414 9.7343 22.3707 22.6181 23.0005 23.3119 23.4411 24.1901 24.4324 25.0139 25.1497 25.3223 25.9850 26.0549 26.5644 26.7709 26.8738 27.5660 28.0649 28.3133 28.8352 29.3575 29.6515 29.9240 30.2311 30.4616 30.8713 30.9190 31.5263 31.8632 32.0354 32.8872 33.4192 33.8432 34.3410 34.9785 36.0466 37.5591 38.4318 38.5373 38.8188 40.7414 45.1057 47.8503 48.1593 48.1817 48.2467 48.3168 48.3617 48.4669 48.5023 48.5419 48.6010 48.6541 48.7600 48.8710 48.9330 48.9840 49.0125 49.2449 49.3617 49.5493 49.8202 50.1208 51.7379 51.7663 52.6848 53.3476 53.4970 53.6357 54.6891 54.8597 55.6608 55.9938 67.7215 68.6360 68.9353 69.2176 69.6729 69.8811 70.2200 70.4721 73.0483 73.8898 73.9860 74.4151 74.4353 74.5303 74.7292 75.0168 685.4267 690.9276 692.1820 692.6132 694.2154 694.7284 695.4797 696.3722 -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 O H H H H O H O H H H O H O H O H H O H H O H H -0.898063 0.465069 0.470470 0.442800 0.471246 -0.935058 0.451911 -0.935896 0.448906 0.454012 0.449603 -0.939595 0.447688 -0.895022 0.471452 -0.894895 0.470017 0.468086 -0.939323 0.449913 0.446345 -0.900802 0.467974 0.463163 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H 8.8981 0.5349 0.5295 0.5572 0.5288 8.9351 0.5481 8.9359 0.5511 0.5460 0.5504 8.9396 0.5523 8.8950 0.5285 8.8949 0.5300 0.5319 8.9393 0.5501 0.5537 8.9008 0.5320 0.5368 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8981 0.4651 0.4705 0.4428 0.4712 -0.9351 0.4519 -0.9359 0.4489 0.4540 0.4496 -0.9396 0.4477 -0.8950 0.4715 -0.8949 0.4700 0.4681 -0.9393 0.4499 0.4463 -0.9008 0.4680 0.4632 1.6840 0.8096 0.7642 0.8319 0.7638 1.6110 0.8166 1.6017 0.8174 0.8162 0.8199 1.5969 0.8194 1.6878 0.7986 1.6840 0.7650 0.8010 1.6025 0.8183 0.8292 1.6795 0.7666 0.8121 1.6840 0.8096 0.7642 0.8319 0.7638 1.6110 0.8166 1.6017 0.8174 0.8162 0.8199 1.5969 0.8194 1.6878 0.7986 1.6840 0.7650 0.8010 1.6025 0.8183 0.8292 1.6795 0.7666 0.8121 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6329 0.7622 0.1050 0.1471 0.1740 0.1460 0.6870 0.7618 0.7009 0.6919 0.1162 0.7129 0.7005 0.1252 0.1199 0.7106 0.1546 0.1084 0.6472 0.1366 0.7626 0.6599 0.1132 0.7051 0.6760 0.1751 0.7640 0.6326 0 1 0 2 0 8 0 14 1 5 3 7 3 11 4 13 5 6 5 9 6 15 7 8 7 10 9 21 10 21 11 12 11 20 12 13 13 14 13 17 15 16 15 17 15 19 18 19 18 20 18 23 21 22 21 23 -0.009615080 -610.242558438594 -0.42248 -0.05108 -0.47356 2.72094 0.44401 3.16495 0.14115 0.02888 0.17004 3.20470 8.14570 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 O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.1795,1.4671,-1.3569;1.3136,1.5389,-.3806;1.6412,2.216,-1.746;-.2904,-1.6068,-1.5119;-1.9857,1.8523,-1.879;1.3458,1.4612,1.3448;.3867,1.5309,1.5008;1.5376,-1.3693,-1.5004;1.5214,-.4042,-1.6118;1.5196,.5048,1.4347;1.6386,-1.4774,-.5374;-1.2636,-1.6021,-1.4099;-1.4894,-.6588,-1.4782;-1.5237,1.2439,-1.295;-.5651,1.4193,-1.4229;-1.4751,1.2809,1.4474;-2.1356,1.8406,1.867;-1.6188,1.3708,.4827;-1.1952,-1.5515,1.3704;-1.3981,-.6123,1.5246;-1.287,-1.6496,.3988;1.496,-1.3301,1.3117;1.9202,-1.9179,1.9444;.5238,-1.4777,1.4087; 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 568 RIJ-ON(X) (HFX calculated with O(N)) on functions 568 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 80 Dim 152 ENuc 509.7851890757 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 3.349e-02 Time for diagonalization 0.008 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.018 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.1795,1.4671,-1.3569;1.3136,1.5389,-.3806;1.6412,2.216,-1.746;-.2904,-1.6068,-1.5119;-1.9857,1.8523,-1.879;1.3458,1.4612,1.3448;.3867,1.5309,1.5008;1.5376,-1.3693,-1.5004;1.5214,-.4042,-1.6118;1.5196,.5048,1.4347;1.6386,-1.4774,-.5374;-1.2636,-1.6021,-1.4099;-1.4894,-.6588,-1.4782;-1.5237,1.2439,-1.295;-.5651,1.4193,-1.4229;-1.4751,1.2809,1.4474;-2.1356,1.8406,1.867;-1.6188,1.3708,.4827;-1.1952,-1.5515,1.3704;-1.3981,-.6123,1.5246;-1.287,-1.6496,.3988;1.496,-1.3301,1.3117;1.9202,-1.9179,1.9444;.5238,-1.4777,1.4087; 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 1740 GEPOL Volume 928.9076 GEPOL Surface-area 726.6459 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -610.30833028 509.78518908 -1120.09351935 -1857.02634635 736.93282700 -0.06478700 -1216.75174598 606.44341570 2.00637308 40.000077335691 40.000077335691 80.000154671382 -40.084055694110 -3.576328942900 -43.660384637010 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.3603 -530.3282 -530.3226 -530.2432 -529.9294 -529.8594 -529.8346 -529.8063 -30.6190 -30.3106 -30.2473 -30.0928 -29.8835 -29.7358 -29.6722 -29.3682 -16.5084 -16.1687 -16.1229 -15.9052 -15.7000 -15.6215 -15.5554 -15.5351 -13.4376 -12.7898 -12.7355 -12.5416 -12.2413 -11.9988 -11.9313 -11.3474 -10.2866 -10.2122 -10.1154 -10.1013 -9.8960 -9.8484 -9.7995 -9.6851 2.7918 4.1892 4.3467 4.9089 5.5186 6.4373 6.4801 7.3828 7.9942 8.5869 8.7850 8.8730 9.1159 9.3503 9.4411 9.7337 22.3702 22.6179 23.0001 23.3117 23.4405 24.1900 24.4322 25.0139 25.1492 25.3219 25.9842 26.0543 26.5642 26.7702 26.8732 27.5655 28.0645 28.3128 28.8350 29.3569 29.6508 29.9235 30.2305 30.4607 30.8706 30.9182 31.5257 31.8620 32.0348 32.8866 33.4186 33.8424 34.3405 34.9783 36.0457 37.5588 38.4314 38.5367 38.8179 40.7410 45.1050 47.8500 48.1585 48.1810 48.2464 48.3159 48.3610 48.4665 48.5018 48.5416 48.6001 48.6534 48.7593 48.8705 48.9330 48.9830 49.0121 49.2449 49.3614 49.5481 49.8200 50.1204 51.7371 51.7658 52.6843 53.3472 53.4964 53.6353 54.6888 54.8591 55.6599 55.9931 67.7210 68.6355 68.9352 69.2170 69.6720 69.8806 70.2196 70.4713 73.0472 73.8891 73.9853 74.4149 74.4348 74.5298 74.7291 75.0162 685.4249 690.9255 692.1811 692.6103 694.2133 694.7264 695.4797 696.3712 -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 O H H H H O H O H H H O H O H O H H O H H O H H -0.898144 0.465143 0.470502 0.442833 0.471308 -0.935076 0.451930 -0.935920 0.448889 0.454033 0.449608 -0.939576 0.447663 -0.895142 0.471521 -0.894993 0.470003 0.468163 -0.939310 0.449935 0.446328 -0.900872 0.467959 0.463214 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H 8.8981 0.5349 0.5295 0.5572 0.5287 8.9351 0.5481 8.9359 0.5511 0.5460 0.5504 8.9396 0.5523 8.8951 0.5285 8.8950 0.5300 0.5318 8.9393 0.5501 0.5537 8.9009 0.5320 0.5368 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8981 0.4651 0.4705 0.4428 0.4713 -0.9351 0.4519 -0.9359 0.4489 0.4540 0.4496 -0.9396 0.4477 -0.8951 0.4715 -0.8950 0.4700 0.4682 -0.9393 0.4499 0.4463 -0.9009 0.4680 0.4632 1.6839 0.8096 0.7642 0.8318 0.7637 1.6110 0.8166 1.6017 0.8175 0.8161 0.8199 1.5969 0.8195 1.6877 0.7986 1.6839 0.7650 0.8010 1.6026 0.8183 0.8292 1.6794 0.7666 0.8120 1.6839 0.8096 0.7642 0.8318 0.7637 1.6110 0.8166 1.6017 0.8175 0.8161 0.8199 1.5969 0.8195 1.6877 0.7986 1.6839 0.7650 0.8010 1.6026 0.8183 0.8292 1.6794 0.7666 0.8120 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6327 0.7621 0.1050 0.1472 0.1741 0.1460 0.6870 0.7618 0.7009 0.6918 0.1163 0.7129 0.7005 0.1252 0.1199 0.7106 0.1546 0.1084 0.6470 0.1368 0.7626 0.6596 0.1132 0.7050 0.6760 0.1752 0.7641 0.6324 0 1 0 2 0 8 0 14 1 5 3 7 3 11 4 13 5 6 5 9 6 15 7 8 7 10 9 21 10 21 11 12 11 20 12 13 13 14 13 17 15 16 15 17 15 19 18 19 18 20 18 23 21 22 21 23 -0.009615080 -610.242620095471 -0.42248 -0.05115 -0.47364 2.72094 0.44412 3.16506 0.14115 0.02850 0.16966 3.20480 8.14595