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 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.1252,-1.2626,-.4769;-.1626,-1.2446,-.5231;-1.3113,-1.0807,.4692;.196,1.2048,-2.1496;-1.4788,.1262,-1.4981;1.4104,-1.8467,1.5261;-1.364,-.8256,2.2466;-1.713,-1.6532,2.5954;1.5255,1.1742,.6196;1.4128,1.1536,-.3601;-.387,-.9248,2.306;.7301,1.6258,.9247;-1.5244,.9081,-2.0934;-1.7409,.5387,-2.9576;1.1718,1.3207,-2.094;1.3067,2.2698,-2.2046;1.3617,-1.077,2.1046;1.4716,-.3032,1.5014; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 284.7501165779 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 3.467e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.021 sec Total time needed 0.025 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" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.1252,-1.2626,-.4769;-.1626,-1.2446,-.5231;-1.3113,-1.0807,.4692;.196,1.2048,-2.1496;-1.4788,.1262,-1.4981;1.4104,-1.8467,1.5261;-1.364,-.8256,2.2466;-1.713,-1.6532,2.5954;1.5255,1.1742,.6196;1.4128,1.1536,-.3601;-.387,-.9248,2.306;.7301,1.6258,.9247;-1.5244,.9081,-2.0934;-1.7409,.5387,-2.9576;1.1718,1.3207,-2.094;1.3067,2.2698,-2.2046;1.3617,-1.077,2.1046;1.4716,-.3032,1.5014; 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 1330 GEPOL Volume 715.9234 GEPOL Surface-area 605.9636 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -457.71140808 284.75011658 -742.46152465 -1197.52417401 455.06264935 -0.06289316 -912.55875600 454.84734793 2.00629675 30.000003808194 30.000003808194 60.000007616388 -30.065069122535 -2.674938072455 -32.740007194990 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.0946 -530.0855 -530.0735 -530.0489 -530.0353 -530.0284 -30.4077 -30.1744 -30.1702 -29.7668 -29.7354 -29.5366 -16.0252 -15.9619 -15.7904 -15.7093 -15.6669 -15.5866 -12.9826 -12.7412 -12.5602 -12.1865 -11.8708 -11.7790 -10.0812 -10.0661 -9.9848 -9.9274 -9.8598 -9.8168 2.8082 4.1873 4.8428 4.9787 5.4170 6.0191 7.6867 8.1101 8.2959 8.9914 9.4204 9.8817 22.4027 22.4122 23.1493 23.5597 24.2331 24.7631 25.2384 25.6621 25.9359 26.0598 26.3114 26.7483 27.6179 27.6656 27.8795 28.4780 29.0293 29.9258 31.0453 31.3175 31.6411 31.9892 32.3153 32.7769 33.3218 33.8013 34.3540 35.3887 36.6242 38.3856 45.9168 47.7700 48.1523 48.2278 48.3609 48.4144 48.5471 48.5965 48.7042 48.7504 48.8376 48.8593 48.9127 48.9936 49.2666 49.4404 49.5202 49.6179 51.3085 52.2337 53.0743 53.8862 54.5257 54.9258 67.5674 67.9487 68.2048 68.7733 69.2709 69.8411 73.7397 74.2320 74.4567 74.6404 74.8355 74.9209 686.3241 690.2588 690.4453 694.6084 695.1229 696.0795 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.912750 0.454105 0.454083 0.456415 0.460564 0.457360 -0.915634 0.457615 -0.915898 0.459854 0.454567 0.457026 -0.913483 0.458851 -0.915801 0.457856 -0.917764 0.463033 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.9127 0.5459 0.5459 0.5436 0.5394 0.5426 8.9156 0.5424 8.9159 0.5401 0.5454 0.5430 8.9135 0.5411 8.9158 0.5421 8.9178 0.5370 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 -0.9127 0.4541 0.4541 0.4564 0.4606 0.4574 -0.9156 0.4576 -0.9159 0.4599 0.4546 0.4570 -0.9135 0.4589 -0.9158 0.4579 -0.9178 0.4630 1.6265 0.7839 0.8224 0.8195 0.8127 0.7766 1.6224 0.7753 1.6242 0.8169 0.8203 0.7754 1.6292 0.7737 1.6239 0.7748 1.6233 0.8101 1.6265 0.7839 0.8224 0.8195 0.8127 0.7766 1.6224 0.7753 1.6242 0.8169 0.8203 0.7754 1.6292 0.7737 1.6239 0.7748 1.6233 0.8101 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7702 0.6703 0.1500 0.1530 0.1605 0.6580 0.6635 0.7742 0.7765 0.6628 0.6586 0.7750 0.1529 0.1584 0.1558 0.7753 0.7755 0.6566 0 1 0 2 0 4 2 6 3 12 3 14 4 12 5 16 6 7 6 10 8 9 8 11 8 17 9 14 10 16 12 13 14 15 16 17 -0.005549875 -457.673695186408 -0.29714 -0.00982 -0.30697 -0.50764 0.00849 -0.49915 -0.81827 -0.04533 -0.86360 1.04364 2.65273 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 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.13,-1.2564,-.4764;-.1679,-1.256,-.5217;-1.3151,-1.0809,.4706;.1952,1.2048,-2.1422;-1.4744,.1288,-1.4917;1.4074,-1.8389,1.5127;-1.3639,-.8284,2.2423;-1.7104,-1.6564,2.5887;1.5236,1.1784,.6188;1.4238,1.159,-.3602;-.3877,-.9229,2.308;.7267,1.6257,.9217;-1.5225,.9064,-2.0909;-1.7373,.5335,-2.9518;1.1709,1.3185,-2.0873;1.3087,2.2635,-2.2091;1.3576,-1.0769,2.0987;1.475,-.2984,1.5059; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 285.1201784597 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 3.442e-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 0.008 sec Total time needed 0.013 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" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.13,-1.2564,-.4764;-.1679,-1.256,-.5217;-1.3151,-1.0809,.4706;.1952,1.2048,-2.1422;-1.4744,.1288,-1.4917;1.4074,-1.8389,1.5127;-1.3639,-.8284,2.2423;-1.7104,-1.6564,2.5887;1.5236,1.1784,.6188;1.4238,1.159,-.3602;-.3877,-.9229,2.308;.7267,1.6257,.9217;-1.5225,.9064,-2.0909;-1.7373,.5335,-2.9518;1.1709,1.3185,-2.0873;1.3087,2.2635,-2.2091;1.3576,-1.0769,2.0987;1.475,-.2984,1.5059; 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 1335 GEPOL Volume 715.1607 GEPOL Surface-area 605.1063 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -457.71154724 285.12017846 -742.83172570 -1198.25610983 455.42438413 -0.06239833 -912.58336590 454.87181866 2.00624292 30.000002678088 30.000002678088 60.000005356175 -30.069173644277 -2.675455072979 -32.744628717256 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.0896 -530.0496 -530.0476 -530.0319 -530.0227 -530.0157 -30.4213 -30.1892 -30.1792 -29.7710 -29.7483 -29.5441 -16.0442 -15.9814 -15.8054 -15.7241 -15.6846 -15.6121 -12.9929 -12.7419 -12.5639 -12.1834 -11.8635 -11.7652 -10.0776 -10.0659 -9.9802 -9.9275 -9.8563 -9.8101 2.8253 4.2071 4.8647 4.9853 5.4375 6.0592 7.7389 8.1202 8.3361 9.0151 9.4762 9.9262 22.3932 22.4190 23.1276 23.5702 24.2297 24.7605 25.2251 25.6688 25.9234 26.0654 26.3370 26.7567 27.6167 27.6694 27.8814 28.4736 29.0478 29.9390 31.0903 31.3670 31.6700 32.0240 32.3560 32.8072 33.3385 33.8485 34.3863 35.4470 36.6016 38.3953 45.9585 47.7768 48.1560 48.2311 48.3800 48.4131 48.5384 48.5888 48.6965 48.7462 48.8317 48.8550 48.9057 48.9887 49.2638 49.4292 49.5154 49.6111 51.3294 52.2658 53.1033 53.8910 54.5109 54.9033 67.6251 68.0187 68.2152 68.8472 69.3730 69.8862 73.8614 74.3937 74.5318 74.8562 74.9754 74.9992 686.3717 690.3120 690.5178 694.6529 695.1717 696.1008 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.913170 0.454185 0.454547 0.456418 0.461034 0.457418 -0.915300 0.457648 -0.916687 0.460215 0.454942 0.456809 -0.914033 0.458624 -0.915979 0.457848 -0.917398 0.462878 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.9132 0.5458 0.5455 0.5436 0.5390 0.5426 8.9153 0.5424 8.9167 0.5398 0.5451 0.5432 8.9140 0.5414 8.9160 0.5422 8.9174 0.5371 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 -0.9132 0.4542 0.4545 0.4564 0.4610 0.4574 -0.9153 0.4576 -0.9167 0.4602 0.4549 0.4568 -0.9140 0.4586 -0.9160 0.4578 -0.9174 0.4629 1.6264 0.7837 0.8222 0.8196 0.8125 0.7766 1.6234 0.7752 1.6229 0.8169 0.8200 0.7757 1.6286 0.7739 1.6238 0.7747 1.6239 0.8104 1.6264 0.7837 0.8222 0.8196 0.8125 0.7766 1.6234 0.7752 1.6229 0.8169 0.8200 0.7757 1.6286 0.7739 1.6238 0.7747 1.6239 0.8104 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.7702 0.6690 0.1511 0.1541 0.1611 0.6574 0.6621 0.7741 0.7764 0.6628 0.6581 0.7750 0.1526 0.1588 0.1556 0.7755 0.7755 0.6575 0 1 0 2 0 4 2 6 3 12 3 14 4 12 5 16 6 7 6 10 8 9 8 11 8 17 9 14 10 16 12 13 14 15 16 17 -0.005555377 -457.673760419592 -0.27254 -0.01190 -0.28443 -0.51720 0.00335 -0.51385 -0.81539 -0.04154 -0.85692 1.03887 2.64061 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 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.1388,-1.2527,-.4722;-.1772,-1.2703,-.5212;-1.3187,-1.0745,.4754;.1989,1.1999,-2.1356;-1.4694,.1271,-1.4834;1.4034,-1.8296,1.4981;-1.3637,-.8322,2.2396;-1.7091,-1.6623,2.5805;1.5244,1.1898,.6177;1.424,1.1652,-.3598;-.3878,-.9273,2.3026;.7263,1.6291,.9258;-1.5165,.9034,-2.0841;-1.7319,.5308,-2.9439;1.1745,1.3151,-2.0815;1.3129,2.2571,-2.2164;1.3579,-1.0735,2.0908;1.4704,-.2918,1.5037; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 285.4072022415 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 3.418e-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 0.011 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" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.1388,-1.2527,-.4722;-.1772,-1.2703,-.5212;-1.3187,-1.0745,.4754;.1989,1.1999,-2.1356;-1.4694,.1271,-1.4834;1.4034,-1.8296,1.4981;-1.3637,-.8322,2.2396;-1.7091,-1.6623,2.5805;1.5244,1.1898,.6177;1.424,1.1652,-.3598;-.3878,-.9273,2.3026;.7263,1.6291,.9258;-1.5165,.9034,-2.0841;-1.7319,.5308,-2.9439;1.1745,1.3151,-2.0815;1.3129,2.2571,-2.2164;1.3579,-1.0735,2.0908;1.4704,-.2918,1.5037; 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 1330 GEPOL Volume 714.6055 GEPOL Surface-area 604.5400 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -457.71169080 285.40720224 -743.11889304 -1198.81797959 455.69908655 -0.06255999 -912.60373548 454.89204468 2.00619850 30.000006585684 30.000006585684 60.000013171368 -30.071938330490 -2.675862016913 -32.747800347403 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.0891 -530.0357 -530.0323 -530.0305 -530.0286 -530.0199 -30.4331 -30.2020 -30.1859 -29.7715 -29.7587 -29.5482 -16.0593 -15.9917 -15.8231 -15.7345 -15.6970 -15.6314 -12.9969 -12.7375 -12.5654 -12.1866 -11.8680 -11.7603 -10.0779 -10.0661 -9.9768 -9.9275 -9.8521 -9.8182 2.8330 4.2169 4.8790 4.9841 5.4445 6.0930 7.7861 8.1246 8.3660 9.0336 9.5331 9.9621 22.3908 22.4365 23.1135 23.5639 24.2269 24.7615 25.2244 25.6596 25.9176 26.0727 26.3559 26.7619 27.5956 27.6745 27.8877 28.4692 29.0506 29.9396 31.1312 31.3909 31.6796 32.0771 32.3808 32.8405 33.3454 33.8797 34.4032 35.5066 36.5507 38.4194 45.9888 47.7937 48.1593 48.2317 48.3848 48.4067 48.5348 48.5948 48.6914 48.7377 48.8266 48.8461 48.9020 48.9846 49.2693 49.4266 49.5182 49.6024 51.3360 52.2735 53.1258 53.8792 54.4784 54.8924 67.6920 68.1014 68.2407 68.9239 69.4367 69.8835 73.9042 74.4854 74.6257 74.9494 75.0501 75.1593 686.3927 690.3520 690.5902 694.6879 695.2585 696.1407 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.913752 0.454492 0.455139 0.456622 0.461571 0.457580 -0.914916 0.457946 -0.917572 0.460463 0.455183 0.456692 -0.914914 0.458436 -0.916290 0.457962 -0.917157 0.462515 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.9138 0.5455 0.5449 0.5434 0.5384 0.5424 8.9149 0.5421 8.9176 0.5395 0.5448 0.5433 8.9149 0.5416 8.9163 0.5420 8.9172 0.5375 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 -0.9138 0.4545 0.4551 0.4566 0.4616 0.4576 -0.9149 0.4579 -0.9176 0.4605 0.4552 0.4567 -0.9149 0.4584 -0.9163 0.4580 -0.9172 0.4625 1.6262 0.7833 0.8218 0.8195 0.8122 0.7765 1.6245 0.7749 1.6216 0.8170 0.8197 0.7758 1.6277 0.7741 1.6236 0.7747 1.6242 0.8111 1.6262 0.7833 0.8218 0.8195 0.8122 0.7765 1.6245 0.7749 1.6216 0.8170 0.8197 0.7758 1.6277 0.7741 1.6236 0.7747 1.6242 0.8111 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.7701 0.6669 0.1526 0.1556 0.1618 0.6565 0.6603 0.7740 0.7761 0.6625 0.6572 0.7750 0.1528 0.1597 0.1556 0.7756 0.7754 0.6580 0 1 0 2 0 4 2 6 3 12 3 14 4 12 5 16 6 7 6 10 8 9 8 11 8 17 9 14 10 16 12 13 14 15 16 17 -0.005561611 -457.673807703059 -0.27791 -0.01567 -0.29358 -0.53798 -0.00265 -0.54064 -0.82811 -0.03629 -0.86441 1.06098 2.69679 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 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.1517,-1.2496,-.4678;-.1906,-1.2893,-.5198;-1.3264,-1.0729,.4818;.2038,1.1939,-2.1276;-1.4637,.1253,-1.4706;1.3976,-1.8189,1.4729;-1.3653,-.8374,2.2358;-1.7059,-1.6719,2.5706;1.5235,1.206,.6204;1.4265,1.1792,-.3574;-.3887,-.9267,2.2985;.7227,1.6379,.9308;-1.5081,.9006,-2.0741;-1.7242,.5273,-2.9333;1.1799,1.308,-2.0753;1.3219,2.2468,-2.2288;1.3556,-1.072,2.0777;1.4724,-.2828,1.5023; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 285.6692223852 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 3.398e-02 Time for diagonalization 0.004 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 0.011 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" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.1517,-1.2496,-.4678;-.1906,-1.2893,-.5198;-1.3264,-1.0729,.4818;.2038,1.1939,-2.1276;-1.4637,.1253,-1.4706;1.3976,-1.8189,1.4729;-1.3653,-.8374,2.2358;-1.7059,-1.6719,2.5706;1.5235,1.206,.6204;1.4265,1.1792,-.3574;-.3887,-.9267,2.2985;.7227,1.6379,.9308;-1.5081,.9006,-2.0741;-1.7242,.5273,-2.9333;1.1799,1.308,-2.0753;1.3219,2.2468,-2.2288;1.3556,-1.072,2.0777;1.4724,-.2828,1.5023; 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 1326 GEPOL Volume 714.2371 GEPOL Surface-area 604.0296 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -457.71186155 285.66922239 -743.38108394 -1199.35363141 455.97254747 -0.06253743 -912.60913807 454.89727652 2.00618730 30.000010240207 30.000010240207 60.000020480414 -30.072653500943 -2.676152612797 -32.748806113740 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.0890 -530.0436 -530.0312 -530.0290 -530.0262 -530.0191 -30.4369 -30.2063 -30.1829 -29.7657 -29.7562 -29.5416 -16.0608 -15.9925 -15.8331 -15.7407 -15.7023 -15.6420 -13.0036 -12.7363 -12.5651 -12.1878 -11.8662 -11.7482 -10.0756 -10.0657 -9.9698 -9.9271 -9.8485 -9.8179 2.8372 4.2195 4.8818 4.9744 5.4382 6.1313 7.8329 8.1086 8.3935 9.0404 9.5799 9.9897 22.3818 22.4506 23.0857 23.5545 24.2171 24.7535 25.2112 25.6401 25.9001 26.0648 26.3690 26.7575 27.5777 27.6604 27.8895 28.4709 29.0581 29.9279 31.1725 31.4231 31.6858 32.1107 32.3955 32.8616 33.3413 33.8973 34.4029 35.5766 36.4839 38.4613 46.0150 47.8094 48.1702 48.2353 48.4016 48.4047 48.5318 48.5988 48.6882 48.7347 48.8261 48.8462 48.9039 48.9852 49.2749 49.4211 49.5228 49.5966 51.3387 52.2854 53.1345 53.8625 54.4324 54.8463 67.7423 68.1596 68.2041 68.9660 69.4634 69.8534 73.9508 74.5567 74.6912 74.9504 75.1805 75.2809 686.4035 690.3840 690.6536 694.7146 695.3260 696.1560 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.914451 0.454786 0.455847 0.456904 0.462201 0.457757 -0.914388 0.458322 -0.918519 0.460517 0.455606 0.456564 -0.915996 0.458190 -0.916689 0.458081 -0.916889 0.462156 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.9145 0.5452 0.5442 0.5431 0.5378 0.5422 8.9144 0.5417 8.9185 0.5395 0.5444 0.5434 8.9160 0.5418 8.9167 0.5419 8.9169 0.5378 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 -0.9145 0.4548 0.4558 0.4569 0.4622 0.4578 -0.9144 0.4583 -0.9185 0.4605 0.4556 0.4566 -0.9160 0.4582 -0.9167 0.4581 -0.9169 0.4622 1.6260 0.7829 0.8213 0.8194 0.8118 0.7764 1.6261 0.7746 1.6201 0.8171 0.8193 0.7759 1.6266 0.7743 1.6233 0.7746 1.6247 0.8116 1.6260 0.7829 0.8213 0.8194 0.8118 0.7764 1.6261 0.7746 1.6201 0.8171 0.8193 0.7759 1.6266 0.7743 1.6233 0.7746 1.6247 0.8116 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.7700 0.6642 0.1547 0.1578 0.1628 0.6552 0.6576 0.7737 0.7757 0.6622 0.6561 0.7750 0.1528 0.1609 0.1555 0.7757 0.7753 0.6587 0 1 0 2 0 4 2 6 3 12 3 14 4 12 5 16 6 7 6 10 8 9 8 11 8 17 9 14 10 16 12 13 14 15 16 17 -0.005564773 -457.673850441883 -0.26861 -0.01958 -0.28818 -0.55221 -0.01035 -0.56256 -0.84376 -0.02780 -0.87157 1.07664 2.73660 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 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.1678,-1.2509,-.4628;-.208,-1.3096,-.5186;-1.3362,-1.0734,.489;.2112,1.1859,-2.1197;-1.458,.1213,-1.4571;1.3914,-1.8072,1.444;-1.3658,-.8429,2.2338;-1.7028,-1.6819,2.5626;1.5231,1.2276,.6273;1.4279,1.1974,-.3517;-.3884,-.9296,2.2925;.7179,1.652,.937;-1.4968,.8981,-2.0615;-1.7151,.5263,-2.9212;1.1881,1.2982,-2.0685;1.3342,2.2333,-2.2441;1.3552,-1.0689,2.0606;1.4695,-.2722,1.4949; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 285.8426849244 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 3.380e-02 Time for diagonalization 0.004 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 0.011 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" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.1678,-1.2509,-.4628;-.208,-1.3096,-.5186;-1.3362,-1.0734,.489;.2112,1.1859,-2.1197;-1.458,.1213,-1.4571;1.3914,-1.8072,1.444;-1.3658,-.8429,2.2338;-1.7028,-1.6819,2.5626;1.5231,1.2276,.6273;1.4279,1.1974,-.3517;-.3884,-.9296,2.2925;.7179,1.652,.937;-1.4968,.8981,-2.0615;-1.7151,.5263,-2.9212;1.1881,1.2982,-2.0685;1.3342,2.2333,-2.2441;1.3552,-1.0689,2.0606;1.4695,-.2722,1.4949; 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 1326 GEPOL Volume 714.0141 GEPOL Surface-area 603.6559 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.71201648 285.84268492 -743.55470141 -1199.71007805 456.15537665 -0.06278773 -912.60558810 454.89357161 2.00619583 30.000016596437 30.000016596437 60.000033192873 -30.072055820948 -2.676319317371 -32.748375138319 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.0899 -530.0590 -530.0371 -530.0330 -530.0214 -530.0169 -30.4379 -30.2055 -30.1775 -29.7622 -29.7456 -29.5312 -16.0511 -15.9835 -15.8366 -15.7422 -15.7004 -15.6433 -13.0086 -12.7347 -12.5654 -12.1909 -11.8708 -11.7405 -10.0749 -10.0601 -9.9624 -9.9255 -9.8469 -9.8212 2.8374 4.2168 4.8762 4.9638 5.4244 6.1706 7.8675 8.0903 8.4163 9.0420 9.6072 10.0082 22.3762 22.4597 23.0566 23.5376 24.2083 24.7469 25.2054 25.6214 25.8866 26.0666 26.3786 26.7471 27.5591 27.6534 27.8871 28.4822 29.0660 29.9044 31.2217 31.4414 31.6835 32.1318 32.3997 32.8806 33.3334 33.8929 34.3905 35.6364 36.4188 38.5213 46.0315 47.8251 48.1791 48.2391 48.4019 48.4071 48.5326 48.6096 48.6893 48.7351 48.8288 48.8489 48.9083 48.9892 49.2803 49.4211 49.5281 49.5934 51.3280 52.2849 53.1288 53.8407 54.3825 54.7934 67.7845 68.1551 68.2323 68.9894 69.4706 69.8216 73.9534 74.5855 74.7398 74.9192 75.2647 75.3582 686.4012 690.4085 690.7079 694.7425 695.3849 696.1790 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.914957 0.455104 0.456429 0.457216 0.462683 0.457854 -0.913866 0.458694 -0.918985 0.460354 0.455892 0.456479 -0.916883 0.457960 -0.917069 0.458124 -0.916805 0.461776 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.9150 0.5449 0.5436 0.5428 0.5373 0.5421 8.9139 0.5413 8.9190 0.5396 0.5441 0.5435 8.9169 0.5420 8.9171 0.5419 8.9168 0.5382 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 -0.9150 0.4551 0.4564 0.4572 0.4627 0.4579 -0.9139 0.4587 -0.9190 0.4604 0.4559 0.4565 -0.9169 0.4580 -0.9171 0.4581 -0.9168 0.4618 1.6260 0.7824 0.8208 0.8191 0.8114 0.7763 1.6275 0.7743 1.6193 0.8173 0.8190 0.7760 1.6258 0.7745 1.6230 0.7745 1.6249 0.8121 1.6260 0.7824 0.8208 0.8191 0.8114 0.7763 1.6275 0.7743 1.6193 0.8173 0.8190 0.7760 1.6258 0.7745 1.6230 0.7745 1.6249 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 0.7699 0.6617 0.1568 0.1598 0.1639 0.6538 0.6552 0.7735 0.7753 0.6619 0.6552 0.7751 0.1534 0.1619 0.1556 0.7758 0.7753 0.6587 0 1 0 2 0 4 2 6 3 12 3 14 4 12 5 16 6 7 6 10 8 9 8 11 8 17 9 14 10 16 12 13 14 15 16 17 -0.005565382 -457.673890034169 -0.27361 -0.02358 -0.29719 -0.56588 -0.01679 -0.58267 -0.87416 -0.01995 -0.89412 1.10782 2.81586 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 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.1843,-1.2564,-.4591;-.2261,-1.3302,-.5181;-1.3467,-1.0769,.4943;.2201,1.1771,-2.1116;-1.4538,.1175,-1.4458;1.386,-1.7946,1.4123;-1.3667,-.8487,2.2336;-1.6979,-1.691,2.5607;1.5217,1.2492,.6363;1.4274,1.2142,-.3437;-.3881,-.9308,2.2864;.7115,1.6686,.9412;-1.4848,.8971,-2.0492;-1.7061,.5282,-2.9099;1.1979,1.2871,-2.0619;1.3475,2.2183,-2.256;1.3536,-1.0655,2.0406;1.4683,-.2599,1.4861; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 285.9493094950 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 3.366e-02 Time for diagonalization 0.004 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 0.010 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" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.1843,-1.2564,-.4591;-.2261,-1.3302,-.5181;-1.3467,-1.0769,.4943;.2201,1.1771,-2.1116;-1.4538,.1175,-1.4458;1.386,-1.7946,1.4123;-1.3667,-.8487,2.2336;-1.6979,-1.691,2.5607;1.5217,1.2492,.6363;1.4274,1.2142,-.3437;-.3881,-.9308,2.2864;.7115,1.6686,.9412;-1.4848,.8971,-2.0492;-1.7061,.5282,-2.9099;1.1979,1.2871,-2.0619;1.3475,2.2183,-2.256;1.3536,-1.0655,2.0406;1.4683,-.2599,1.4861; 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 1329 GEPOL Volume 713.8957 GEPOL Surface-area 603.3433 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -457.71212746 285.94930949 -743.66143695 -1199.92936779 456.26793083 -0.06299117 -912.59836106 454.88623360 2.00621231 30.000018966300 30.000018966300 60.000037932600 -30.071029169563 -2.676398568282 -32.747427737845 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.0911 -530.0674 -530.0395 -530.0308 -530.0205 -530.0198 -30.4370 -30.2027 -30.1725 -29.7585 -29.7355 -29.5224 -16.0360 -15.9691 -15.8358 -15.7408 -15.6953 -15.6404 -13.0135 -12.7367 -12.5661 -12.1928 -11.8753 -11.7373 -10.0745 -10.0554 -9.9569 -9.9243 -9.8460 -9.8197 2.8365 4.2141 4.8658 4.9551 5.4133 6.2073 7.8893 8.0734 8.4368 9.0414 9.6127 10.0195 22.3737 22.4623 23.0345 23.5177 24.2023 24.7396 25.2010 25.6083 25.8810 26.0735 26.3865 26.7337 27.5495 27.6497 27.8885 28.4990 29.0848 29.8802 31.2657 31.4428 31.6823 32.1370 32.4064 32.8916 33.3256 33.8860 34.3759 35.6841 36.3626 38.5785 46.0409 47.8340 48.1843 48.2433 48.3988 48.4056 48.5328 48.6168 48.6910 48.7373 48.8317 48.8568 48.9133 48.9931 49.2843 49.4208 49.5323 49.5926 51.3198 52.2892 53.1157 53.8224 54.3489 54.7303 67.8011 68.1305 68.2640 68.9983 69.4759 69.8105 73.9493 74.5975 74.7658 74.9016 75.2382 75.4238 686.3984 690.4296 690.7418 694.7643 695.4137 696.1897 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.915189 0.455366 0.456741 0.457468 0.462931 0.457865 -0.913607 0.458885 -0.918873 0.460050 0.456097 0.456428 -0.917296 0.457817 -0.917370 0.458061 -0.916942 0.461567 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.9152 0.5446 0.5433 0.5425 0.5371 0.5421 8.9136 0.5411 8.9189 0.5400 0.5439 0.5436 8.9173 0.5422 8.9174 0.5419 8.9169 0.5384 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 -0.9152 0.4554 0.4567 0.4575 0.4629 0.4579 -0.9136 0.4589 -0.9189 0.4600 0.4561 0.4564 -0.9173 0.4578 -0.9174 0.4581 -0.9169 0.4616 1.6262 0.7820 0.8206 0.8188 0.8111 0.7764 1.6284 0.7741 1.6195 0.8175 0.8188 0.7760 1.6255 0.7746 1.6228 0.7746 1.6248 0.8123 1.6262 0.7820 0.8206 0.8188 0.8111 0.7764 1.6284 0.7741 1.6195 0.8175 0.8188 0.7760 1.6255 0.7746 1.6228 0.7746 1.6248 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 0.7698 0.6602 0.1582 0.1610 0.1648 0.6526 0.6535 0.7733 0.7751 0.6615 0.6548 0.7752 0.1542 0.1627 0.1557 0.7759 0.7754 0.6583 0 1 0 2 0 4 2 6 3 12 3 14 4 12 5 16 6 7 6 10 8 9 8 11 8 17 9 14 10 16 12 13 14 15 16 17 -0.005564089 -457.673922397859 -0.27717 -0.02591 -0.30308 -0.57041 -0.01986 -0.59027 -0.90277 -0.01528 -0.91805 1.13274 2.87919 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 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.2055,-1.2687,-.4577;-.2489,-1.3573,-.5188;-1.3617,-1.089,.4972;.2314,1.1658,-2.0997;-1.4506,.1143,-1.4353;1.3804,-1.777,1.3724;-1.3652,-.8539,2.2357;-1.6893,-1.6976,2.5669;1.5189,1.2756,.6513;1.4329,1.2338,-.3303;-.3854,-.9324,2.277;.6994,1.6893,.9418;-1.4707,.8984,-2.0349;-1.6955,.5349,-2.8976;1.2104,1.2714,-2.051;1.3649,2.1973,-2.2653;1.3528,-1.0587,2.0134;1.4611,-.2428,1.4712; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 286.0333217423 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 3.350e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.026 sec Total time needed 0.031 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.2055,-1.2687,-.4577;-.2489,-1.3573,-.5188;-1.3617,-1.089,.4972;.2314,1.1658,-2.0997;-1.4506,.1143,-1.4353;1.3804,-1.777,1.3724;-1.3652,-.8539,2.2357;-1.6893,-1.6976,2.5669;1.5189,1.2756,.6513;1.4329,1.2338,-.3303;-.3854,-.9324,2.277;.6994,1.6893,.9418;-1.4707,.8984,-2.0349;-1.6955,.5349,-2.8976;1.2104,1.2714,-2.051;1.3649,2.1973,-2.2653;1.3528,-1.0587,2.0134;1.4611,-.2428,1.4712; 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 1335 GEPOL Volume 713.7984 GEPOL Surface-area 603.0000 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.71221323 286.03332174 -743.74553497 -1200.09588926 456.35035428 -0.06334146 -912.59265885 454.88044562 2.00622530 30.000017105854 30.000017105854 60.000034211708 -30.070160705175 -2.676442744979 -32.746603450154 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.0952 -530.0681 -530.0334 -530.0316 -530.0269 -530.0244 -30.4364 -30.1999 -30.1722 -29.7560 -29.7289 -29.5174 -16.0192 -15.9537 -15.8286 -15.7368 -15.6890 -15.6383 -13.0185 -12.7411 -12.5689 -12.1951 -11.8846 -11.7406 -10.0707 -10.0473 -9.9550 -9.9240 -9.8505 -9.8200 2.8344 4.2112 4.8499 4.9473 5.4028 6.2521 7.9022 8.0681 8.4604 9.0436 9.5995 10.0314 22.3753 22.4576 23.0088 23.4971 24.1965 24.7307 25.2044 25.6024 25.8794 26.0994 26.3979 26.7179 27.5461 27.6595 27.8772 28.5210 29.1159 29.8502 31.3201 31.4418 31.6843 32.1402 32.3939 32.8970 33.3183 33.8697 34.3724 35.7148 36.3272 38.6673 46.0436 47.8415 48.1803 48.2482 48.3834 48.4039 48.5375 48.6231 48.6930 48.7455 48.8352 48.8664 48.9204 48.9948 49.2855 49.4245 49.5362 49.5939 51.3032 52.2994 53.0923 53.8120 54.3326 54.6428 67.8031 68.1364 68.2716 68.9828 69.4855 69.8329 73.9599 74.6026 74.7571 74.9350 75.1718 75.4471 686.3925 690.4599 690.7696 694.8053 695.4115 696.2016 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.914997 0.455652 0.456706 0.457679 0.462974 0.457750 -0.913772 0.458846 -0.918153 0.459789 0.456073 0.456516 -0.917167 0.457828 -0.917680 0.457948 -0.917546 0.461554 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.9150 0.5443 0.5433 0.5423 0.5370 0.5423 8.9138 0.5412 8.9182 0.5402 0.5439 0.5435 8.9172 0.5422 8.9177 0.5421 8.9175 0.5384 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 -0.9150 0.4557 0.4567 0.4577 0.4630 0.4577 -0.9138 0.4588 -0.9182 0.4598 0.4561 0.4565 -0.9172 0.4578 -0.9177 0.4579 -0.9175 0.4616 1.6267 0.7815 0.8206 0.8186 0.8111 0.7766 1.6282 0.7741 1.6209 0.8175 0.8189 0.7759 1.6259 0.7745 1.6225 0.7746 1.6240 0.8125 1.6267 0.7815 0.8206 0.8186 0.8111 0.7766 1.6282 0.7741 1.6209 0.8175 0.8189 0.7759 1.6259 0.7745 1.6225 0.7746 1.6240 0.8125 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.7698 0.6601 0.1588 0.1612 0.1655 0.6516 0.6530 0.7732 0.7751 0.6610 0.6546 0.7753 0.1561 0.1632 0.1562 0.7758 0.7755 0.6566 0 1 0 2 0 4 2 6 3 12 3 14 4 12 5 16 6 7 6 10 8 9 8 11 8 17 9 14 10 16 12 13 14 15 16 17 -0.005561170 -457.673957611542 -0.28505 -0.02698 -0.31203 -0.57319 -0.01786 -0.59105 -0.94379 -0.01739 -0.96118 1.17072 2.97573 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 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.2138,-1.2781,-.4589;-.2576,-1.3682,-.5207;-1.368,-1.095,.4952;.2367,1.161,-2.0933;-1.4511,.1133,-1.434;1.3786,-1.7667,1.3541;-1.3664,-.8586,2.2385;-1.6837,-1.7021,2.5764;1.518,1.2842,.6563;1.4332,1.2367,-.3247;-.3858,-.9318,2.2728;.6995,1.7035,.9403;-1.4662,.8998,-2.0298;-1.6917,.5407,-2.8941;1.2161,1.2639,-2.0456;1.3728,2.1876,-2.2646;1.35,-1.0542,2.0012;1.4593,-.2325,1.467; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 286.0333694823 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 3.340e-02 Time for diagonalization 0.004 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 0.018 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" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.2138,-1.2781,-.4589;-.2576,-1.3682,-.5207;-1.368,-1.095,.4952;.2367,1.161,-2.0933;-1.4511,.1133,-1.434;1.3786,-1.7667,1.3541;-1.3664,-.8586,2.2385;-1.6837,-1.7021,2.5764;1.518,1.2842,.6563;1.4332,1.2367,-.3247;-.3858,-.9318,2.2728;.6995,1.7035,.9403;-1.4662,.8998,-2.0298;-1.6917,.5407,-2.8941;1.2161,1.2639,-2.0456;1.3728,2.1876,-2.2646;1.35,-1.0542,2.0012;1.4593,-.2325,1.467; 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 1333 GEPOL Volume 713.7663 GEPOL Surface-area 602.9533 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -457.71222006 286.03336948 -743.74558954 -1200.08923637 456.34364683 -0.06335970 -912.59400688 454.88178683 2.00622235 30.000017264270 30.000017264270 60.000034528539 -30.070495493374 -2.676467870433 -32.746963363807 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.0956 -530.0568 -530.0333 -530.0281 -530.0222 -530.0214 -30.4367 -30.2011 -30.1760 -29.7576 -29.7299 -29.5202 -16.0157 -15.9496 -15.8278 -15.7343 -15.6907 -15.6464 -13.0184 -12.7457 -12.5686 -12.1933 -11.8835 -11.7456 -10.0709 -10.0467 -9.9568 -9.9244 -9.8511 -9.8147 2.8362 4.2124 4.8463 4.9454 5.4049 6.2695 7.9025 8.0769 8.4717 9.0480 9.5906 10.0411 22.3829 22.4614 23.0080 23.4857 24.2004 24.7269 25.2073 25.6050 25.8876 26.1136 26.4054 26.7164 27.5459 27.6658 27.8809 28.5227 29.1330 29.8374 31.3309 31.4434 31.6904 32.1475 32.3815 32.8970 33.3254 33.8796 34.3706 35.7257 36.3124 38.6921 46.0457 47.8401 48.1752 48.2503 48.3732 48.4048 48.5405 48.6231 48.6900 48.7460 48.8358 48.8677 48.9226 48.9919 49.2843 49.4259 49.5369 49.5952 51.3124 52.3158 53.0925 53.8154 54.3496 54.5999 67.7832 68.1528 68.2838 68.9799 69.5004 69.8621 73.9678 74.5938 74.7418 75.0065 75.1854 75.4161 686.4003 690.4782 690.7756 694.8189 695.3971 696.1983 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.914659 0.455729 0.456445 0.457750 0.462807 0.457623 -0.914159 0.458596 -0.917767 0.459823 0.455956 0.456580 -0.916717 0.457928 -0.917566 0.457884 -0.918014 0.461763 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.9147 0.5443 0.5436 0.5423 0.5372 0.5424 8.9142 0.5414 8.9178 0.5402 0.5440 0.5434 8.9167 0.5421 8.9176 0.5421 8.9180 0.5382 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 -0.9147 0.4557 0.4564 0.4577 0.4628 0.4576 -0.9142 0.4586 -0.9178 0.4598 0.4560 0.4566 -0.9167 0.4579 -0.9176 0.4579 -0.9180 0.4618 1.6270 0.7814 0.8208 0.8185 0.8112 0.7768 1.6273 0.7744 1.6216 0.8174 0.8190 0.7758 1.6265 0.7744 1.6227 0.7747 1.6236 0.8123 1.6270 0.7814 0.8208 0.8185 0.8112 0.7768 1.6273 0.7744 1.6216 0.8174 0.8190 0.7758 1.6265 0.7744 1.6227 0.7747 1.6236 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 0.7697 0.6612 0.1582 0.1604 0.1655 0.6516 0.6537 0.7732 0.7754 0.6608 0.6544 0.7753 0.1570 0.1634 0.1565 0.7758 0.7755 0.6555 0 1 0 2 0 4 2 6 3 12 3 14 4 12 5 16 6 7 6 10 8 9 8 11 8 17 9 14 10 16 12 13 14 15 16 17 -0.005557947 -457.673982112075 -0.27747 -0.02557 -0.30304 -0.55567 -0.01282 -0.56849 -0.95646 -0.02392 -0.98039 1.17310 2.98179 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 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.2107,-1.2792,-.462;-.2537,-1.3653,-.5218;-1.3672,-1.1006,.4916;.2356,1.1614,-2.0936;-1.454,.1173,-1.4373;1.3794,-1.7659,1.36;-1.3658,-.8586,2.241;-1.6847,-1.7004,2.5804;1.5198,1.2802,.6544;1.4352,1.232,-.3257;-.3857,-.9339,2.2752;.7036,1.7031,.9386;-1.4703,.9019,-2.0335;-1.6942,.5418,-2.8973;1.2146,1.2643,-2.0447;1.371,2.1886,-2.2597;1.3496,-1.0514,2.0037;1.457,-.2319,1.4669; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 285.9875955755 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 3.336e-02 Time for diagonalization 0.004 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 0.011 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" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.2107,-1.2792,-.462;-.2537,-1.3653,-.5218;-1.3672,-1.1006,.4916;.2356,1.1614,-2.0936;-1.454,.1173,-1.4373;1.3794,-1.7659,1.36;-1.3658,-.8586,2.241;-1.6847,-1.7004,2.5804;1.5198,1.2802,.6544;1.4352,1.232,-.3257;-.3857,-.9339,2.2752;.7036,1.7031,.9386;-1.4703,.9019,-2.0335;-1.6942,.5418,-2.8973;1.2146,1.2643,-2.0447;1.371,2.1886,-2.2597;1.3496,-1.0514,2.0037;1.457,-.2319,1.4669; 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 1336 GEPOL Volume 713.8406 GEPOL Surface-area 603.0905 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -457.71217800 285.98759558 -743.69977357 -1199.99459909 456.29482552 -0.06334472 -912.60517452 454.89299652 2.00619746 30.000023388618 30.000023388618 60.000046777236 -30.071858487880 -2.676490251342 -32.748348739222 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.0982 -530.0492 -530.0332 -530.0324 -530.0270 -530.0170 -30.4402 -30.2051 -30.1841 -29.7625 -29.7386 -29.5279 -16.0221 -15.9607 -15.8295 -15.7377 -15.6954 -15.6562 -13.0176 -12.7465 -12.5689 -12.1927 -11.8830 -11.7503 -10.0693 -10.0483 -9.9626 -9.9276 -9.8547 -9.8157 2.8378 4.2143 4.8497 4.9480 5.4097 6.2652 7.8969 8.0936 8.4652 9.0509 9.5863 10.0480 22.3891 22.4600 23.0142 23.4856 24.2073 24.7289 25.2085 25.6115 25.8901 26.1216 26.4054 26.7200 27.5524 27.6745 27.8742 28.5129 29.1308 29.8389 31.3273 31.4496 31.6879 32.1456 32.3656 32.8849 33.3345 33.8923 34.3773 35.7086 36.3262 38.6913 46.0428 47.8406 48.1683 48.2492 48.3677 48.4039 48.5412 48.6189 48.6872 48.7467 48.8370 48.8615 48.9179 48.9865 49.2819 49.4266 49.5336 49.5975 51.3117 52.3184 53.0965 53.8289 54.3781 54.6050 67.7587 68.1883 68.2819 68.9654 69.4973 69.8926 73.9791 74.5905 74.7007 75.0876 75.2476 75.3702 686.4036 690.4742 690.7716 694.8148 695.3789 696.1995 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.914313 0.455765 0.456089 0.457698 0.462629 0.457506 -0.914606 0.458352 -0.917773 0.460071 0.455877 0.456652 -0.916349 0.458091 -0.917351 0.458042 -0.918396 0.462016 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.9143 0.5442 0.5439 0.5423 0.5374 0.5425 8.9146 0.5416 8.9178 0.5399 0.5441 0.5433 8.9163 0.5419 8.9174 0.5420 8.9184 0.5380 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 -0.9143 0.4558 0.4561 0.4577 0.4626 0.4575 -0.9146 0.4584 -0.9178 0.4601 0.4559 0.4567 -0.9163 0.4581 -0.9174 0.4580 -0.9184 0.4620 1.6271 0.7814 0.8211 0.8186 0.8114 0.7768 1.6263 0.7746 1.6218 0.8173 0.8191 0.7757 1.6269 0.7743 1.6230 0.7745 1.6230 0.8122 1.6271 0.7814 0.8211 0.8186 0.8114 0.7768 1.6263 0.7746 1.6218 0.8173 0.8191 0.7757 1.6269 0.7743 1.6230 0.7745 1.6230 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 0.7698 0.6627 0.1572 0.1592 0.1650 0.6522 0.6550 0.7733 0.7756 0.6609 0.6543 0.7753 0.1575 0.1634 0.1566 0.7757 0.7754 0.6549 0 1 0 2 0 4 2 6 3 12 3 14 4 12 5 16 6 7 6 10 8 9 8 11 8 17 9 14 10 16 12 13 14 15 16 17 -0.005555805 -457.673991159295 -0.27663 -0.02355 -0.30017 -0.55607 -0.00786 -0.56393 -0.94937 -0.03211 -0.98148 1.17108 2.97665 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 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.2107,-1.2792,-.462;-.2537,-1.3653,-.5218;-1.3672,-1.1006,.4916;.2356,1.1614,-2.0936;-1.454,.1173,-1.4373;1.3794,-1.7659,1.36;-1.3658,-.8586,2.241;-1.6847,-1.7004,2.5804;1.5198,1.2802,.6544;1.4352,1.232,-.3257;-.3857,-.9339,2.2752;.7036,1.7031,.9386;-1.4703,.9019,-2.0335;-1.6942,.5418,-2.8973;1.2146,1.2643,-2.0447;1.371,2.1886,-2.2597;1.3496,-1.0514,2.0037;1.457,-.2319,1.4669; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 285.9875955755 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 3.336e-02 Time for diagonalization 0.004 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 0.011 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" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.2107,-1.2792,-.462;-.2537,-1.3653,-.5218;-1.3672,-1.1006,.4916;.2356,1.1614,-2.0936;-1.454,.1173,-1.4373;1.3794,-1.7659,1.36;-1.3658,-.8586,2.241;-1.6847,-1.7004,2.5804;1.5198,1.2802,.6544;1.4352,1.232,-.3257;-.3857,-.9339,2.2752;.7036,1.7031,.9386;-1.4703,.9019,-2.0335;-1.6942,.5418,-2.8973;1.2146,1.2643,-2.0447;1.371,2.1886,-2.2597;1.3496,-1.0514,2.0037;1.457,-.2319,1.4669; 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 1336 GEPOL Volume 713.8406 GEPOL Surface-area 603.0905 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.71214568 285.98759558 -743.69974125 -1199.99261083 456.29286958 -0.06334466 -912.60291574 454.89077006 2.00620231 30.000023388074 30.000023388074 60.000046776148 -30.071797225141 -2.676487898591 -32.748285123732 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.0961 -530.0471 -530.0291 -530.0278 -530.0235 -530.0127 -30.4386 -30.2036 -30.1822 -29.7611 -29.7366 -29.5262 -16.0207 -15.9593 -15.8282 -15.7364 -15.6942 -15.6548 -13.0165 -12.7452 -12.5679 -12.1916 -11.8816 -11.7490 -10.0685 -10.0468 -9.9609 -9.9264 -9.8535 -9.8138 2.8385 4.2151 4.8504 4.9488 5.4102 6.2660 7.8978 8.0946 8.4662 9.0519 9.5876 10.0491 22.3898 22.4606 23.0150 23.4863 24.2081 24.7299 25.2099 25.6123 25.8910 26.1227 26.4064 26.7211 27.5533 27.6755 27.8752 28.5138 29.1317 29.8399 31.3283 31.4508 31.6894 32.1467 32.3667 32.8864 33.3358 33.8936 34.3786 35.7100 36.3272 38.6923 46.0442 47.8416 48.1695 48.2505 48.3688 48.4052 48.5425 48.6202 48.6882 48.7478 48.8380 48.8623 48.9193 48.9876 49.2831 49.4279 49.5347 49.5988 51.3127 52.3195 53.0976 53.8301 54.3791 54.6061 67.7596 68.1897 68.2829 68.9666 69.4982 69.8941 73.9805 74.5916 74.7017 75.0890 75.2486 75.3715 686.4066 690.4766 690.7751 694.8183 695.3814 696.2028 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.914274 0.455742 0.456059 0.457671 0.462596 0.457481 -0.914593 0.458323 -0.917753 0.460082 0.455855 0.456641 -0.916267 0.458076 -0.917315 0.458037 -0.918366 0.462006 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.9143 0.5443 0.5439 0.5423 0.5374 0.5425 8.9146 0.5417 8.9178 0.5399 0.5441 0.5434 8.9163 0.5419 8.9173 0.5420 8.9184 0.5380 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 -0.9143 0.4557 0.4561 0.4577 0.4626 0.4575 -0.9146 0.4583 -0.9178 0.4601 0.4559 0.4566 -0.9163 0.4581 -0.9173 0.4580 -0.9184 0.4620 1.6272 0.7814 0.8211 0.8186 0.8115 0.7769 1.6263 0.7746 1.6218 0.8173 0.8191 0.7758 1.6270 0.7743 1.6231 0.7745 1.6230 0.8122 1.6272 0.7814 0.8211 0.8186 0.8115 0.7769 1.6263 0.7746 1.6218 0.8173 0.8191 0.7758 1.6270 0.7743 1.6231 0.7745 1.6230 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 0.7698 0.6628 0.1571 0.1591 0.1649 0.6522 0.6551 0.7733 0.7757 0.6610 0.6542 0.7753 0.1575 0.1634 0.1566 0.7757 0.7754 0.6549 0 1 0 2 0 4 2 6 3 12 3 14 4 12 5 16 6 7 6 10 8 9 8 11 8 17 9 14 10 16 12 13 14 15 16 17 -0.005555805 -457.673958839451 -0.27663 -0.02356 -0.30019 -0.55607 -0.00773 -0.56380 -0.94937 -0.03238 -0.98176 1.17125 2.97709