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:-1.216,-.2563,1.9959;-2.0058,.2271,2.264;-1.4032,-.5446,1.0777;-.008,.9782,1.7399;-.8714,1.8797,-1.475;.09,-1.8361,-.4839;-1.5084,-.9941,-.619;-1.2502,-.2082,-1.1635;1.8135,.594,-.7044;1.6455,-.3615,-.5897;-2.2845,-1.3787,-1.0377;1.4824,.9938,.1295;-.5408,1.1131,-1.9557;.3671,.974,-1.5908;.6664,1.6658,1.5415;1.2815,1.6293,2.2813;1.0235,-2.0919,-.3511;1.1057,-2.1862,.6026; 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 299.7435988704 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.360e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.042 sec Total time needed 0.047 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:-1.216,-.2563,1.9959;-2.0058,.2271,2.264;-1.4032,-.5446,1.0777;-.008,.9782,1.7399;-.8714,1.8797,-1.475;.09,-1.8361,-.4839;-1.5084,-.9941,-.619;-1.2502,-.2082,-1.1635;1.8135,.594,-.7044;1.6455,-.3615,-.5897;-2.2845,-1.3787,-1.0377;1.4824,.9938,.1295;-.5408,1.1131,-1.9557;.3671,.974,-1.5908;.6664,1.6658,1.5415;1.2815,1.6293,2.2813;1.0235,-2.0919,-.3511;1.1057,-2.1862,.6026; 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 1325 GEPOL Volume 706.8210 GEPOL Surface-area 582.1888 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -457.71822486 299.74359887 -757.46182373 -1227.67814060 470.21631687 -0.05805544 -912.58227754 454.86405268 2.00627478 30.000014353909 30.000014353909 60.000028707818 -30.068284575873 -2.678852263036 -32.747136838909 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 -530.3429 -530.1087 -530.1058 -530.0580 -529.9842 -529.7095 -30.5396 -30.1525 -30.0396 -30.0051 -29.6792 -29.3799 -16.3395 -15.9237 -15.8070 -15.7550 -15.7355 -15.5594 -13.1033 -12.8086 -12.4091 -12.2184 -11.9783 -11.5423 -10.2139 -10.0454 -10.0040 -9.9358 -9.8642 -9.6715 2.9946 4.5882 4.7064 4.9448 5.4490 6.7373 7.9525 8.2152 8.7309 9.3331 9.5807 9.6860 22.5307 22.9416 23.5031 23.5806 23.8667 24.3759 24.8931 25.4380 25.8187 26.5117 26.8421 26.9762 27.3098 28.0884 28.2964 28.7838 28.9903 30.5610 31.1324 31.2910 31.7311 32.1715 32.7031 33.4158 33.6846 34.2739 34.5505 36.0762 38.0723 39.4154 46.7672 47.5560 48.1488 48.2344 48.3932 48.4657 48.5278 48.6141 48.6227 48.7475 48.7848 48.8798 49.0879 49.2169 49.3635 49.4086 49.5993 50.1662 51.5532 53.3133 53.4825 53.9887 54.2294 55.7732 67.9109 68.3928 68.6252 69.3830 69.9390 70.7367 73.5289 73.8749 74.4137 74.9286 75.2789 75.4059 687.2754 688.9219 692.7856 694.7542 694.8099 696.5889 -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 -0.913031 0.460139 0.465545 0.456807 0.458928 0.459496 -0.900372 0.469717 -0.950227 0.442531 0.472226 0.448814 -0.912133 0.455294 -0.917764 0.457414 -0.910261 0.456877 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 8.9130 0.5399 0.5345 0.5432 0.5411 0.5405 8.9004 0.5303 8.9502 0.5575 0.5278 0.5512 8.9121 0.5447 8.9178 0.5426 8.9103 0.5431 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 -0.9130 0.4601 0.4655 0.4568 0.4589 0.4595 -0.9004 0.4697 -0.9502 0.4425 0.4722 0.4488 -0.9121 0.4553 -0.9178 0.4574 -0.9103 0.4569 1.6299 0.7728 0.8059 0.8189 0.7742 0.8111 1.6860 0.8044 1.5892 0.8304 0.7629 0.8263 1.6323 0.8221 1.6185 0.7750 1.6269 0.7761 1.6299 0.7728 0.8059 0.8189 0.7742 0.8111 1.6860 0.8044 1.5892 0.8304 0.7629 0.8263 1.6323 0.8221 1.6185 0.7750 1.6269 0.7761 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7738 0.6682 0.1581 0.1346 0.6597 0.7740 0.1263 0.6831 0.6261 0.7598 0.1751 0.6930 0.6733 0.1740 0.1383 0.1515 0.6495 0.7763 0.7766 0 1 0 2 0 3 2 6 3 14 4 12 5 6 5 16 6 7 6 10 7 12 8 9 8 11 8 13 9 16 11 14 12 13 14 15 16 17 -0.006052724 -457.676023660979 -1.93742 -0.31169 -2.24910 0.08777 -0.11190 -0.02414 1.61490 0.03387 1.64876 2.78881 7.08860 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:-1.2195,-.2521,1.9967;-2.0082,.2315,2.2611;-1.405,-.5437,1.0797;-.0077,.9797,1.7417;-.8744,1.8794,-1.4791;.0924,-1.8375,-.4853;-1.5084,-.9961,-.6192;-1.2513,-.211,-1.1645;1.8131,.5959,-.7039;1.6466,-.3602,-.5918;-2.2852,-1.3805,-1.0367;1.4827,.9926,.1314;-.5415,1.1131,-1.9577;.365,.9758,-1.5907;.6687,1.6663,1.5465;1.2861,1.6193,2.2823;1.0256,-2.0934,-.3517;1.1082,-2.1816,.6028; 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 299.5857410682 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 3.369e-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 0.008 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:-1.2195,-.2521,1.9967;-2.0082,.2315,2.2611;-1.405,-.5437,1.0797;-.0077,.9797,1.7417;-.8744,1.8794,-1.4791;.0924,-1.8375,-.4853;-1.5084,-.9961,-.6192;-1.2513,-.211,-1.1645;1.8131,.5959,-.7039;1.6466,-.3602,-.5918;-2.2852,-1.3805,-1.0367;1.4827,.9926,.1314;-.5415,1.1131,-1.9577;.365,.9758,-1.5907;.6687,1.6663,1.5465;1.2861,1.6193,2.2823;1.0256,-2.0934,-.3517;1.1082,-2.1816,.6028; 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 1327 GEPOL Volume 706.9141 GEPOL Surface-area 582.4010 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -457.71811460 299.58574107 -757.30385567 -1227.34986663 470.04601096 -0.05811697 -912.59100013 454.87288553 2.00625500 30.000013593737 30.000013593737 60.000027187474 -30.069465949703 -2.678813756975 -32.748279706678 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 -530.3444 -530.1022 -530.1017 -530.0555 -529.9822 -529.7156 -30.5420 -30.1631 -30.0450 -30.0053 -29.6902 -29.3861 -16.3396 -15.9344 -15.8097 -15.7544 -15.7418 -15.5620 -13.1041 -12.8076 -12.4093 -12.2189 -11.9831 -11.5475 -10.2156 -10.0463 -10.0071 -9.9359 -9.8671 -9.6751 2.9941 4.5933 4.7106 4.9451 5.4556 6.7349 7.9478 8.2138 8.7300 9.3233 9.5729 9.6799 22.5400 22.9539 23.5047 23.5819 23.8737 24.3740 24.9031 25.4499 25.8269 26.5140 26.8505 26.9867 27.3233 28.0791 28.2905 28.7903 28.9875 30.5584 31.1196 31.2851 31.7182 32.1526 32.7004 33.4227 33.6897 34.2661 34.5398 36.0848 38.0675 39.4240 46.7637 47.5541 48.1456 48.2311 48.3857 48.4648 48.5236 48.6080 48.6194 48.7427 48.7856 48.8749 49.0853 49.2114 49.3622 49.4126 49.5969 50.1631 51.5435 53.3059 53.4875 54.0035 54.2373 55.7752 67.8982 68.4045 68.6443 69.3972 69.9398 70.7123 73.5295 73.8800 74.4163 74.9286 75.2522 75.3832 687.2758 688.9167 692.7744 694.7414 694.7883 696.5655 -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 -0.912924 0.460172 0.465471 0.456803 0.458900 0.459376 -0.900236 0.469599 -0.949996 0.442469 0.472203 0.448735 -0.912180 0.455279 -0.917733 0.457358 -0.910156 0.456863 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 8.9129 0.5398 0.5345 0.5432 0.5411 0.5406 8.9002 0.5304 8.9500 0.5575 0.5278 0.5513 8.9122 0.5447 8.9177 0.5426 8.9102 0.5431 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 -0.9129 0.4602 0.4655 0.4568 0.4589 0.4594 -0.9002 0.4696 -0.9500 0.4425 0.4722 0.4487 -0.9122 0.4553 -0.9177 0.4574 -0.9102 0.4569 1.6299 0.7728 0.8060 0.8188 0.7742 0.8112 1.6861 0.8046 1.5892 0.8304 0.7629 0.8264 1.6320 0.8222 1.6186 0.7750 1.6269 0.7761 1.6299 0.7728 0.8060 0.8188 0.7742 0.8112 1.6861 0.8046 1.5892 0.8304 0.7629 0.8264 1.6320 0.8222 1.6186 0.7750 1.6269 0.7761 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.7738 0.6687 0.1578 0.1343 0.6600 0.7741 0.1260 0.6835 0.6269 0.7599 0.1745 0.6933 0.6737 0.1735 0.1380 0.1512 0.6500 0.7764 0.7766 0 1 0 2 0 3 2 6 3 14 4 12 5 6 5 16 6 7 6 10 7 12 8 9 8 11 8 13 9 16 11 14 12 13 14 15 16 17 -0.006046656 -457.676004382120 -1.93670 -0.31177 -2.24846 0.08026 -0.11232 -0.03206 1.60603 0.03442 1.64045 2.78347 7.07502 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:-1.2282,-.2453,1.9977;-2.0133,.2429,2.2593;-1.4118,-.5351,1.0808;-.0051,.9779,1.7494;-.8788,1.8791,-1.4863;.097,-1.8409,-.4861;-1.5089,-1.0018,-.6206;-1.2545,-.2169,-1.1657;1.8135,.5997,-.7044;1.6487,-.356,-.5902;-2.2867,-1.3857,-1.0365;1.484,.9977,.13;-.5445,1.1129,-1.9629;.3606,.9761,-1.5952;.6744,1.6618,1.5566;1.295,1.6029,2.2879;1.031,-2.0931,-.3535;1.1147,-2.1789,.6013; 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 299.2236990464 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 3.391e-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 0.012 sec Total time needed 0.017 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:-1.2282,-.2453,1.9977;-2.0133,.2429,2.2593;-1.4118,-.5351,1.0808;-.0051,.9779,1.7494;-.8788,1.8791,-1.4863;.097,-1.8409,-.4861;-1.5089,-1.0018,-.6206;-1.2545,-.2169,-1.1657;1.8135,.5997,-.7044;1.6487,-.356,-.5902;-2.2867,-1.3857,-1.0365;1.484,.9977,.13;-.5445,1.1129,-1.9629;.3606,.9761,-1.5952;.6744,1.6618,1.5566;1.295,1.6029,2.2879;1.031,-2.0931,-.3535;1.1147,-2.1789,.6013; 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 1325 GEPOL Volume 707.3644 GEPOL Surface-area 583.1528 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.71796977 299.22369905 -756.94166881 -1226.62030415 469.67863534 -0.05822330 -912.59877685 454.88080708 2.00623716 30.000015972426 30.000015972426 60.000031944853 -30.070425815993 -2.678643306043 -32.749069122036 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 -530.3469 -530.1027 -530.0994 -530.0592 -529.9793 -529.7149 -30.5429 -30.1731 -30.0489 -30.0091 -29.7022 -29.3931 -16.3392 -15.9438 -15.8096 -15.7545 -15.7487 -15.5656 -13.0991 -12.8087 -12.4085 -12.2187 -11.9844 -11.5577 -10.2189 -10.0490 -10.0118 -9.9397 -9.8672 -9.6773 2.9926 4.5962 4.7125 4.9405 5.4581 6.7312 7.9365 8.2074 8.7186 9.3078 9.5551 9.6704 22.5574 22.9762 23.5151 23.5910 23.8806 24.3704 24.9234 25.4646 25.8431 26.5254 26.8569 27.0039 27.3388 28.0650 28.2713 28.7778 29.0023 30.5355 31.1128 31.2777 31.6813 32.1134 32.6894 33.4142 33.6854 34.2468 34.5122 36.0664 38.0514 39.4340 46.7473 47.5514 48.1402 48.2261 48.3763 48.4654 48.5160 48.6021 48.6149 48.7370 48.7833 48.8716 49.0810 49.2022 49.3538 49.4121 49.5937 50.1644 51.5555 53.3103 53.4953 54.0222 54.2588 55.7780 67.8771 68.3895 68.6432 69.3917 69.9360 70.6915 73.5049 73.8815 74.4013 74.8991 75.1907 75.3598 687.2639 688.9028 692.7408 694.7169 694.7433 696.5139 -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 -0.912580 0.460321 0.465165 0.456707 0.458901 0.459218 -0.899799 0.469303 -0.949873 0.442354 0.472170 0.448580 -0.912151 0.455134 -0.917731 0.457296 -0.909930 0.456915 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 8.9126 0.5397 0.5348 0.5433 0.5411 0.5408 8.8998 0.5307 8.9499 0.5576 0.5278 0.5514 8.9122 0.5449 8.9177 0.5427 8.9099 0.5431 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 -0.9126 0.4603 0.4652 0.4567 0.4589 0.4592 -0.8998 0.4693 -0.9499 0.4424 0.4722 0.4486 -0.9122 0.4551 -0.9177 0.4573 -0.9099 0.4569 1.6302 0.7726 0.8063 0.8189 0.7742 0.8113 1.6863 0.8049 1.5890 0.8304 0.7629 0.8266 1.6317 0.8223 1.6184 0.7750 1.6270 0.7760 1.6302 0.7726 0.8063 0.8189 0.7742 0.8113 1.6863 0.8049 1.5890 0.8304 0.7629 0.8266 1.6317 0.8223 1.6184 0.7750 1.6270 0.7760 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.7737 0.6698 0.1574 0.1337 0.6605 0.7742 0.1255 0.6843 0.6286 0.7600 0.1731 0.6938 0.6745 0.1724 0.1376 0.1506 0.6513 0.7765 0.7766 0 1 0 2 0 3 2 6 3 14 4 12 5 6 5 16 6 7 6 10 7 12 8 9 8 11 8 13 9 16 11 14 12 13 14 15 16 17 -0.006030436 -457.676029680294 -1.93514 -0.31328 -2.24842 0.07852 -0.11432 -0.03580 1.60061 0.03608 1.63669 2.78126 7.06940 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:-1.2349,-.2371,1.9988;-2.0205,.2533,2.2557;-1.416,-.5333,1.0837;-.0038,.9792,1.7549;-.8849,1.8783,-1.4934;.1018,-1.8417,-.4874;-1.5098,-1.0058,-.6208;-1.2565,-.2222,-1.167;1.814,.6037,-.7045;1.6505,-.3529,-.5966;-2.2879,-1.3902,-1.0358;1.485,.9954,.1327;-.5468,1.1122,-1.9676;.3575,.9791,-1.5979;.6808,1.6588,1.5654;1.3032,1.5887,2.2945;1.0359,-2.0927,-.3541;1.1195,-2.1753,.6009; 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 298.8912840859 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 3.411e-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 0.007 sec Total time needed 0.012 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 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:-1.2349,-.2371,1.9988;-2.0205,.2533,2.2557;-1.416,-.5333,1.0837;-.0038,.9792,1.7549;-.8849,1.8783,-1.4934;.1018,-1.8417,-.4874;-1.5098,-1.0058,-.6208;-1.2565,-.2222,-1.167;1.814,.6037,-.7045;1.6505,-.3529,-.5966;-2.2879,-1.3902,-1.0358;1.485,.9954,.1327;-.5468,1.1122,-1.9676;.3575,.9791,-1.5979;.6808,1.6588,1.5654;1.3032,1.5887,2.2945;1.0359,-2.0927,-.3541;1.1195,-2.1753,.6009; 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 707.7552 GEPOL Surface-area 583.6615 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -457.71786069 298.89128409 -756.60914478 -1225.95431392 469.34516915 -0.05830459 -912.59511647 454.87725578 2.00624477 30.000016059428 30.000016059428 60.000032118855 -30.070052459957 -2.678425807335 -32.748478267292 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 -530.3475 -530.1026 -530.0964 -530.0618 -529.9756 -529.7139 -30.5388 -30.1706 -30.0470 -30.0106 -29.7029 -29.3953 -16.3351 -15.9423 -15.8060 -15.7545 -15.7487 -15.5638 -13.0956 -12.8063 -12.4059 -12.2145 -11.9848 -11.5602 -10.2201 -10.0483 -10.0118 -9.9409 -9.8665 -9.6786 2.9891 4.5957 4.7101 4.9335 5.4534 6.7243 7.9251 8.1966 8.7066 9.2931 9.5372 9.6677 22.5763 22.9978 23.5212 23.5944 23.8821 24.3656 24.9382 25.4672 25.8573 26.5250 26.8658 27.0178 27.3369 28.0504 28.2562 28.7816 28.9977 30.5205 31.0937 31.2637 31.6509 32.0771 32.6826 33.4038 33.6802 34.2319 34.4898 36.0602 38.0328 39.4372 46.7381 47.5444 48.1455 48.2242 48.3728 48.4673 48.5126 48.5994 48.6175 48.7349 48.7842 48.8735 49.0805 49.1964 49.3522 49.4124 49.5943 50.1700 51.5605 53.3187 53.5044 54.0413 54.2777 55.7711 67.8560 68.3608 68.6214 69.3567 69.9133 70.6778 73.4923 73.8442 74.3771 74.8676 75.1581 75.3316 687.2554 688.8849 692.7085 694.6872 694.7203 696.4731 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 -0.912207 0.460489 0.464899 0.456685 0.458886 0.459050 -0.899474 0.468994 -0.949730 0.442268 0.472118 0.448361 -0.912027 0.454946 -0.917698 0.457226 -0.909724 0.456937 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 8.9122 0.5395 0.5351 0.5433 0.5411 0.5409 8.8995 0.5310 8.9497 0.5577 0.5279 0.5516 8.9120 0.5451 8.9177 0.5428 8.9097 0.5431 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 -0.9122 0.4605 0.4649 0.4567 0.4589 0.4591 -0.8995 0.4690 -0.9497 0.4423 0.4721 0.4484 -0.9120 0.4549 -0.9177 0.4572 -0.9097 0.4569 1.6306 0.7725 0.8065 0.8189 0.7742 0.8114 1.6864 0.8052 1.5888 0.8304 0.7630 0.8268 1.6315 0.8224 1.6184 0.7751 1.6271 0.7760 1.6306 0.7725 0.8065 0.8189 0.7742 0.8114 1.6864 0.8052 1.5888 0.8304 0.7630 0.8268 1.6315 0.8224 1.6184 0.7751 1.6271 0.7760 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.7735 0.6707 0.1572 0.1331 0.6608 0.7743 0.1249 0.6850 0.6300 0.7601 0.1720 0.6943 0.6750 0.1713 0.1371 0.1504 0.6525 0.7766 0.7766 0 1 0 2 0 3 2 6 3 14 4 12 5 6 5 16 6 7 6 10 7 12 8 9 8 11 8 13 9 16 11 14 12 13 14 15 16 17 -0.006016399 -457.676052700373 -1.93984 -0.31475 -2.25459 0.06672 -0.11598 -0.04926 1.58964 0.03788 1.62752 2.78108 7.06894 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:-1.2429,-.23,1.9996;-2.0278,.2666,2.2518;-1.4213,-.5279,1.0845;-.0018,.9781,1.76;-.8917,1.8766,-1.5012;.1063,-1.8429,-.4878;-1.5101,-1.0099,-.6208;-1.2587,-.2269,-1.1681;1.8129,.6074,-.7055;1.6526,-.3494,-.5958;-2.2882,-1.3954,-1.035;1.4846,.9991,.1321;-.5499,1.1104,-1.9734;.3537,.9808,-1.6011;.6879,1.6542,1.5762;1.3142,1.5689,2.3015;1.0409,-2.0919,-.3553;1.1265,-2.1704,.5999; 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 298.5637698493 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 3.427e-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 0.016 sec Total time needed 0.021 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 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:-1.2429,-.23,1.9996;-2.0278,.2666,2.2518;-1.4213,-.5279,1.0845;-.0018,.9781,1.76;-.8917,1.8766,-1.5012;.1063,-1.8429,-.4878;-1.5101,-1.0099,-.6208;-1.2587,-.2269,-1.1681;1.8129,.6074,-.7055;1.6526,-.3494,-.5958;-2.2882,-1.3954,-1.035;1.4846,.9991,.1321;-.5499,1.1104,-1.9734;.3537,.9808,-1.6011;.6879,1.6542,1.5762;1.3142,1.5689,2.3015;1.0409,-2.0919,-.3553;1.1265,-2.1704,.5999; 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 1332 GEPOL Volume 708.2571 GEPOL Surface-area 584.3243 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -457.71777712 298.56376985 -756.28154697 -1225.29885383 469.01730686 -0.05846335 -912.58708165 454.86930453 2.00626218 30.000016926356 30.000016926356 60.000033852713 -30.069016759420 -2.678187369546 -32.747204128966 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 -530.3492 -530.1058 -530.0955 -530.0635 -529.9763 -529.7158 -30.5337 -30.1631 -30.0434 -30.0112 -29.6989 -29.3960 -16.3303 -15.9338 -15.8007 -15.7536 -15.7450 -15.5616 -13.0900 -12.8022 -12.4056 -12.2114 -11.9835 -11.5642 -10.2210 -10.0473 -10.0110 -9.9433 -9.8644 -9.6796 2.9837 4.5914 4.7054 4.9234 5.4438 6.7182 7.9130 8.1831 8.6956 9.2774 9.5222 9.6569 22.5852 23.0236 23.5275 23.5972 23.8845 24.3558 24.9491 25.4615 25.8709 26.5270 26.8696 27.0351 27.3265 28.0345 28.2382 28.7773 29.0046 30.5044 31.0826 31.2510 31.6197 32.0391 32.6709 33.3887 33.6667 34.2166 34.4662 36.0484 38.0186 39.4467 46.7254 47.5411 48.1494 48.2213 48.3725 48.4698 48.5095 48.5998 48.6199 48.7362 48.7839 48.8763 49.0807 49.1924 49.3526 49.4151 49.5907 50.1687 51.5708 53.3153 53.5101 54.0541 54.2826 55.7721 67.8410 68.3283 68.5884 69.2960 69.8858 70.6475 73.4689 73.8152 74.3502 74.8343 75.0982 75.3075 687.2446 688.8645 692.6822 694.6609 694.6999 696.4357 -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 -0.911966 0.460588 0.464687 0.456593 0.458854 0.458887 -0.899154 0.468740 -0.949529 0.442181 0.472093 0.448179 -0.911958 0.454837 -0.917685 0.457194 -0.909527 0.456985 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 8.9120 0.5394 0.5353 0.5434 0.5411 0.5411 8.8992 0.5313 8.9495 0.5578 0.5279 0.5518 8.9120 0.5452 8.9177 0.5428 8.9095 0.5430 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 -0.9120 0.4606 0.4647 0.4566 0.4589 0.4589 -0.8992 0.4687 -0.9495 0.4422 0.4721 0.4482 -0.9120 0.4548 -0.9177 0.4572 -0.9095 0.4570 1.6308 0.7724 0.8067 0.8189 0.7742 0.8115 1.6866 0.8054 1.5887 0.8304 0.7630 0.8269 1.6313 0.8225 1.6183 0.7751 1.6272 0.7759 1.6308 0.7724 0.8067 0.8189 0.7742 0.8115 1.6866 0.8054 1.5887 0.8304 0.7630 0.8269 1.6313 0.8225 1.6183 0.7751 1.6272 0.7759 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.7735 0.6713 0.1570 0.1327 0.6611 0.7744 0.1245 0.6856 0.6311 0.7601 0.1712 0.6946 0.6755 0.1705 0.1368 0.1501 0.6533 0.7766 0.7766 0 1 0 2 0 3 2 6 3 14 4 12 5 6 5 16 6 7 6 10 7 12 8 9 8 11 8 13 9 16 11 14 12 13 14 15 16 17 -0.006003622 -457.676072593254 -1.93854 -0.31499 -2.25353 0.06368 -0.11816 -0.05448 1.58090 0.03821 1.61911 2.77540 7.05452 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:-1.2429,-.23,1.9996;-2.0278,.2666,2.2518;-1.4213,-.5279,1.0845;-.0018,.9781,1.76;-.8917,1.8766,-1.5012;.1063,-1.8429,-.4878;-1.5101,-1.0099,-.6208;-1.2587,-.2269,-1.1681;1.8129,.6074,-.7055;1.6526,-.3494,-.5958;-2.2882,-1.3954,-1.035;1.4846,.9991,.1321;-.5499,1.1104,-1.9734;.3537,.9808,-1.6011;.6879,1.6542,1.5762;1.3142,1.5689,2.3015;1.0409,-2.0919,-.3553;1.1265,-2.1704,.5999; 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 298.5637698493 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 3.427e-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 0.030 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 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:-1.2429,-.23,1.9996;-2.0278,.2666,2.2518;-1.4213,-.5279,1.0845;-.0018,.9781,1.76;-.8917,1.8766,-1.5012;.1063,-1.8429,-.4878;-1.5101,-1.0099,-.6208;-1.2587,-.2269,-1.1681;1.8129,.6074,-.7055;1.6526,-.3494,-.5958;-2.2882,-1.3954,-1.035;1.4846,.9991,.1321;-.5499,1.1104,-1.9734;.3537,.9808,-1.6011;.6879,1.6542,1.5762;1.3142,1.5689,2.3015;1.0409,-2.0919,-.3553;1.1265,-2.1704,.5999; 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 1332 GEPOL Volume 708.2571 GEPOL Surface-area 584.3243 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -457.71780012 298.56376985 -756.28156997 -1225.29994975 469.01837978 -0.05846209 -912.58845910 454.87065897 2.00625923 30.000016926147 30.000016926147 60.000033852294 -30.069055641998 -2.678188508991 -32.747244150989 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 -530.3491 -530.1104 -530.0979 -530.0631 -529.9794 -529.7147 -30.5340 -30.1647 -30.0436 -30.0114 -29.7002 -29.3959 -16.3303 -15.9351 -15.8015 -15.7535 -15.7455 -15.5610 -13.0905 -12.8026 -12.4060 -12.2117 -11.9837 -11.5649 -10.2212 -10.0485 -10.0126 -9.9435 -9.8654 -9.6794 2.9835 4.5910 4.7050 4.9230 5.4432 6.7179 7.9128 8.1826 8.6956 9.2775 9.5221 9.6570 22.5853 23.0235 23.5276 23.5967 23.8845 24.3554 24.9489 25.4610 25.8708 26.5268 26.8695 27.0351 27.3260 28.0343 28.2379 28.7769 29.0045 30.5041 31.0822 31.2504 31.6194 32.0386 32.6704 33.3879 33.6660 34.2164 34.4660 36.0478 38.0182 39.4468 46.7252 47.5404 48.1485 48.2211 48.3720 48.4697 48.5093 48.5994 48.6194 48.7353 48.7835 48.8758 49.0810 49.1920 49.3519 49.4149 49.5907 50.1687 51.5702 53.3151 53.5097 54.0537 54.2826 55.7720 67.8409 68.3276 68.5876 69.2951 69.8855 70.6477 73.4688 73.8144 74.3499 74.8340 75.0979 75.3077 687.2440 688.8621 692.6816 694.6595 694.6978 696.4354 -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 -0.912009 0.460588 0.464708 0.456655 0.458867 0.458874 -0.899117 0.468725 -0.949502 0.442170 0.472088 0.448177 -0.911977 0.454823 -0.917715 0.457167 -0.909509 0.456989 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 8.9120 0.5394 0.5353 0.5433 0.5411 0.5411 8.8991 0.5313 8.9495 0.5578 0.5279 0.5518 8.9120 0.5452 8.9177 0.5428 8.9095 0.5430 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 -0.9120 0.4606 0.4647 0.4567 0.4589 0.4589 -0.8991 0.4687 -0.9495 0.4422 0.4721 0.4482 -0.9120 0.4548 -0.9177 0.4572 -0.9095 0.4570 1.6307 0.7724 0.8067 0.8189 0.7742 0.8115 1.6866 0.8054 1.5887 0.8304 0.7630 0.8269 1.6313 0.8225 1.6182 0.7751 1.6273 0.7759 1.6307 0.7724 0.8067 0.8189 0.7742 0.8115 1.6866 0.8054 1.5887 0.8304 0.7630 0.8269 1.6313 0.8225 1.6182 0.7751 1.6273 0.7759 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7735 0.6713 0.1569 0.1327 0.6611 0.7744 0.1244 0.6856 0.6312 0.7601 0.1711 0.6946 0.6755 0.1705 0.1368 0.1500 0.6533 0.7766 0.7766 0 1 0 2 0 3 2 6 3 14 4 12 5 6 5 16 6 7 6 10 7 12 8 9 8 11 8 13 9 16 11 14 12 13 14 15 16 17 -0.006003622 -457.676095599157 -1.93854 -0.31504 -2.25358 0.06368 -0.11829 -0.05461 1.58090 0.03812 1.61902 2.77540 7.05450