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:-1.3395,-2.0419,-.9369;-1.0761,-1.7444,-.036;-2.2359,-1.7125,-1.0478;-1.2723,1.1934,1.4596;-.5701,-1.8801,2.1524;.8933,-.9002,-2.7543;.8852,1.4239,-.7816;1.4178,2.0747,-1.25;1.8133,.1405,1.4077;1.633,.7905,2.0922;.5946,.7648,-1.4639;1.5917,.6117,.575;-.6294,-1.1548,1.5218;.2686,-.7561,1.5022;-1.08,2.0934,1.1731;-.4407,1.9676,.4519;.0888,-.4171,-2.5431;-.4341,-1.0351,-1.9762; 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 290.8895520797 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 3.214e-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:-1.3395,-2.0419,-.9369;-1.0761,-1.7444,-.036;-2.2359,-1.7125,-1.0478;-1.2723,1.1934,1.4596;-.5701,-1.8801,2.1524;.8933,-.9002,-2.7543;.8852,1.4239,-.7816;1.4178,2.0747,-1.25;1.8133,.1405,1.4077;1.633,.7905,2.0922;.5946,.7648,-1.4639;1.5917,.6117,.575;-.6294,-1.1548,1.5218;.2686,-.7561,1.5022;-1.08,2.0934,1.1731;-.4407,1.9676,.4519;.0888,-.4171,-2.5431;-.4341,-1.0351,-1.9762; 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 1338 GEPOL Volume 712.5213 GEPOL Surface-area 598.7645 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -457.71153812 290.88955208 -748.60109020 -1210.04126658 461.44017638 -0.05672002 -912.58697876 454.87544063 2.00623489 29.999999842459 29.999999842459 59.999999684918 -30.070756624922 -2.676044446197 -32.746801071119 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 -530.2506 -530.1986 -530.0710 -530.0580 -530.0552 -529.5946 -30.4974 -30.2129 -30.1522 -29.7338 -29.6576 -29.5330 -16.1298 -15.9395 -15.9113 -15.8396 -15.8304 -15.4154 -13.2174 -13.0499 -12.2430 -12.1152 -11.8277 -11.3727 -10.1610 -10.1228 -9.9966 -9.9602 -9.9341 -9.6500 2.9885 4.3463 4.4607 5.3714 5.4855 5.8658 7.6599 7.9842 8.5276 8.9592 9.6927 9.9568 22.2622 22.9471 23.1728 23.9904 24.0648 24.7426 25.1303 25.5222 25.5979 26.2360 26.5838 26.9227 27.5815 27.6113 27.9579 28.1598 29.0339 30.0578 30.3426 31.4871 31.9549 32.4885 32.6516 32.7605 33.5293 33.8319 34.1264 36.1600 36.8698 37.8463 47.0649 47.5681 47.7414 48.1586 48.3160 48.5048 48.5294 48.5859 48.6840 48.6902 48.7766 48.8642 48.9802 49.2788 49.4078 49.4557 50.0151 50.2337 51.3935 52.0283 53.5879 53.9648 54.1809 55.5174 67.6847 68.0886 68.7351 68.9714 69.3467 69.8778 73.5555 74.0477 74.5529 75.1451 75.5402 76.3075 687.8998 688.2125 691.5556 694.7178 694.9234 695.9235 -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 -0.915674 0.463469 0.459382 0.433605 0.464292 0.459588 -0.903902 0.467551 -0.914260 0.455017 0.471199 0.464697 -0.906143 0.458784 -0.948667 0.444496 -0.916662 0.463227 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 8.9157 0.5365 0.5406 0.5664 0.5357 0.5404 8.9039 0.5324 8.9143 0.5450 0.5288 0.5353 8.9061 0.5412 8.9487 0.5555 8.9167 0.5368 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 -0.9157 0.4635 0.4594 0.4336 0.4643 0.4596 -0.9039 0.4676 -0.9143 0.4550 0.4712 0.4647 -0.9061 0.4588 -0.9487 0.4445 -0.9167 0.4632 1.6286 0.8116 0.7725 0.8126 0.7690 0.7729 1.6790 0.7662 1.6287 0.7792 0.8044 0.8081 1.6484 0.8160 1.5222 0.8249 1.6285 0.8123 1.6286 0.8116 0.7725 0.8126 0.7690 0.7729 1.6790 0.7662 1.6287 0.7792 0.8044 0.8081 1.6484 0.8160 1.5222 0.8249 1.6285 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 0.6565 0.7743 0.1672 0.1546 0.7771 0.7686 0.7737 0.7640 0.6249 0.1427 0.1071 0.7755 0.6641 0.1573 0.1772 0.6560 0.7184 0.6459 0 1 0 2 0 17 1 12 3 14 4 12 5 16 6 7 6 10 6 11 6 15 8 9 8 11 8 13 10 16 12 13 14 15 16 17 -0.005645386 -457.673144770529 0.74361 0.13283 0.87644 -0.59418 -0.18444 -0.77862 0.01924 -0.15421 -0.13497 1.18008 2.99953 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:-1.3342,-2.0375,-.9361;-1.0769,-1.7409,-.0334;-2.2378,-1.7245,-1.0448;-1.2564,1.1962,1.4719;-.5721,-1.8775,2.1572;.8928,-.9019,-2.7576;.8826,1.4313,-.7872;1.425,2.075,-1.253;1.8021,.1326,1.4063;1.6419,.7839,2.0971;.5924,.7716,-1.4677;1.585,.6142,.5776;-.6307,-1.1557,1.5238;.2677,-.7604,1.5;-1.0961,2.0913,1.1564;-.4367,1.9654,.4546;.0918,-.414,-2.5424;-.4325,-1.0309,-1.9767; 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 290.9852967985 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 3.203e-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 0.014 sec Total time needed 0.020 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:-1.3342,-2.0375,-.9361;-1.0769,-1.7409,-.0334;-2.2378,-1.7245,-1.0448;-1.2564,1.1962,1.4719;-.5721,-1.8775,2.1572;.8928,-.9019,-2.7576;.8826,1.4313,-.7872;1.425,2.075,-1.253;1.8021,.1326,1.4063;1.6419,.7839,2.0971;.5924,.7716,-1.4677;1.585,.6142,.5776;-.6307,-1.1557,1.5238;.2677,-.7604,1.5;-1.0961,2.0913,1.1564;-.4367,1.9654,.4546;.0918,-.414,-2.5424;-.4325,-1.0309,-1.9767; 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 1337 GEPOL Volume 712.2846 GEPOL Surface-area 598.3413 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.71163938 290.98529680 -748.69693618 -1210.25063281 461.55369663 -0.05681437 -912.59241340 454.88077402 2.00622331 30.000004924693 30.000004924693 60.000009849386 -30.071730236282 -2.676179724877 -32.747909961159 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 -530.2353 -530.1822 -530.0692 -530.0641 -530.0538 -529.5945 -30.4964 -30.2144 -30.1485 -29.7336 -29.6541 -29.5432 -16.1366 -15.9516 -15.9027 -15.8333 -15.8275 -15.4221 -13.2162 -13.0560 -12.2347 -12.1225 -11.8229 -11.3691 -10.1621 -10.1220 -9.9953 -9.9552 -9.9302 -9.6537 2.9945 4.3475 4.4593 5.3654 5.4801 5.8893 7.6667 8.0142 8.5315 8.9919 9.7195 9.9767 22.2694 22.9439 23.1839 23.9929 24.0810 24.7323 25.1343 25.5189 25.5956 26.2428 26.6110 26.8820 27.5843 27.6253 27.9409 28.1575 29.0451 30.0898 30.3230 31.5028 31.9894 32.4968 32.6458 32.7521 33.5306 33.8210 34.1197 36.1578 36.8224 37.8723 47.0556 47.5556 47.7435 48.1602 48.3112 48.5054 48.5312 48.5878 48.6848 48.6895 48.7760 48.8722 48.9866 49.2698 49.4064 49.4325 50.0200 50.2615 51.4633 52.0722 53.5798 53.9989 54.1659 55.5705 67.7706 68.0521 68.7399 68.9749 69.4552 69.9203 73.6645 74.0020 74.6194 75.1442 75.6147 76.3849 687.9111 688.2309 691.6475 694.7493 694.9536 695.9257 -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 -0.916019 0.463577 0.459305 0.433274 0.463984 0.459514 -0.904163 0.467401 -0.913521 0.455787 0.471275 0.464715 -0.906851 0.459643 -0.949016 0.444459 -0.916806 0.463442 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 8.9160 0.5364 0.5407 0.5667 0.5360 0.5405 8.9042 0.5326 8.9135 0.5442 0.5287 0.5353 8.9069 0.5404 8.9490 0.5555 8.9168 0.5366 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 -0.9160 0.4636 0.4593 0.4333 0.4640 0.4595 -0.9042 0.4674 -0.9135 0.4558 0.4713 0.4647 -0.9069 0.4596 -0.9490 0.4445 -0.9168 0.4634 1.6280 0.8115 0.7727 0.8132 0.7693 0.7730 1.6781 0.7664 1.6302 0.7783 0.8044 0.8078 1.6477 0.8151 1.5215 0.8251 1.6283 0.8121 1.6280 0.8115 0.7727 0.8132 0.7693 0.7730 1.6781 0.7664 1.6302 0.7783 0.8044 0.8078 1.6477 0.8151 1.5215 0.8251 1.6283 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 0.6560 0.7744 0.1671 0.1550 0.7771 0.7690 0.7738 0.7642 0.6250 0.1419 0.1070 0.7752 0.6645 0.1584 0.1771 0.6542 0.7185 0.6459 0 1 0 2 0 17 1 12 3 14 4 12 5 16 6 7 6 10 6 11 6 15 8 9 8 11 8 13 10 16 12 13 14 15 16 17 -0.005643961 -457.673232204177 0.80018 0.14207 0.94225 -0.60401 -0.18531 -0.78932 0.06964 -0.14882 -0.07917 1.23171 3.13077 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:-1.3265,-2.034,-.9345;-1.0738,-1.7376,-.0305;-2.2379,-1.74,-1.0391;-1.2457,1.1995,1.4803;-.576,-1.8746,2.1649;.8915,-.9012,-2.7623;.88,1.4429,-.7933;1.4352,2.0787,-1.2543;1.7889,.1211,1.4027;1.6504,.7733,2.0992;.5951,.7805,-1.4727;1.5735,.6111,.5782;-.6335,-1.157,1.5273;.2642,-.7602,1.5038;-1.0931,2.0899,1.1533;-.449,1.9598,.4405;.0943,-.4091,-2.5417;-.4298,-1.0249,-1.9754; 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 291.1270004522 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 3.197e-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:-1.3265,-2.034,-.9345;-1.0738,-1.7376,-.0305;-2.2379,-1.74,-1.0391;-1.2457,1.1995,1.4803;-.576,-1.8746,2.1649;.8915,-.9012,-2.7623;.88,1.4429,-.7933;1.4352,2.0787,-1.2543;1.7889,.1211,1.4027;1.6504,.7733,2.0992;.5951,.7805,-1.4727;1.5735,.6111,.5782;-.6335,-1.157,1.5273;.2642,-.7602,1.5038;-1.0931,2.0899,1.1533;-.449,1.9598,.4405;.0943,-.4091,-2.5417;-.4298,-1.0249,-1.9754; 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 1337 GEPOL Volume 712.0022 GEPOL Surface-area 597.7895 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.71173035 291.12700045 -748.83873080 -1210.55730535 461.71857454 -0.05666119 -912.59766220 454.88593185 2.00621210 30.000008861615 30.000008861615 60.000017723231 -30.072598572430 -2.676338400475 -32.748936972905 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 -530.2297 -530.1675 -530.0893 -530.0610 -530.0502 -529.5796 -30.4947 -30.2117 -30.1470 -29.7372 -29.6480 -29.5537 -16.1437 -15.9603 -15.8911 -15.8326 -15.8251 -15.4438 -13.2115 -13.0620 -12.2257 -12.1325 -11.8119 -11.3640 -10.1606 -10.1197 -9.9955 -9.9560 -9.9283 -9.6540 3.0034 4.3495 4.4607 5.3521 5.4748 5.9038 7.6698 8.0576 8.5344 9.0175 9.7476 9.9902 22.2921 22.9392 23.1970 23.9947 24.0808 24.7346 25.1297 25.5011 25.5922 26.2485 26.5953 26.8910 27.5913 27.6308 27.9128 28.1648 29.0625 30.1189 30.2995 31.5395 32.0149 32.5052 32.6501 32.7809 33.5314 33.8128 34.1182 36.1350 36.7984 37.8418 47.0534 47.5551 47.7532 48.1642 48.3091 48.5078 48.5324 48.5940 48.6865 48.6927 48.7759 48.8808 48.9861 49.2596 49.3882 49.4214 50.0271 50.2725 51.5352 52.1164 53.5658 54.0166 54.1751 55.5382 67.8626 68.0331 68.7455 68.9872 69.5647 69.9593 73.7777 73.9613 74.7158 75.1519 75.6704 76.3832 687.9259 688.2505 691.6800 694.8022 694.9964 695.9324 -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 -0.916421 0.463669 0.459174 0.433189 0.463646 0.459432 -0.904373 0.467343 -0.912444 0.456486 0.471338 0.464498 -0.908090 0.460534 -0.949235 0.444609 -0.916951 0.463597 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 8.9164 0.5363 0.5408 0.5668 0.5364 0.5406 8.9044 0.5327 8.9124 0.5435 0.5287 0.5355 8.9081 0.5395 8.9492 0.5554 8.9170 0.5364 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 -0.9164 0.4637 0.4592 0.4332 0.4636 0.4594 -0.9044 0.4673 -0.9124 0.4565 0.4713 0.4645 -0.9081 0.4605 -0.9492 0.4446 -0.9170 0.4636 1.6274 0.8114 0.7728 0.8134 0.7696 0.7730 1.6776 0.7665 1.6321 0.7776 0.8043 0.8080 1.6463 0.8143 1.5212 0.8251 1.6280 0.8120 1.6274 0.8114 0.7728 0.8134 0.7696 0.7730 1.6776 0.7665 1.6321 0.7776 0.8043 0.8080 1.6463 0.8143 1.5212 0.8251 1.6280 0.8120 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.6553 0.7745 0.1670 0.1556 0.7771 0.7693 0.7739 0.7642 0.6252 0.1413 0.1073 0.7748 0.6651 0.1601 0.1768 0.6517 0.7184 0.6458 0 1 0 2 0 17 1 12 3 14 4 12 5 16 6 7 6 10 6 11 6 15 8 9 8 11 8 13 10 16 12 13 14 15 16 17 -0.005644135 -457.673292291268 0.81379 0.15049 0.96429 -0.61827 -0.18334 -0.80161 0.08747 -0.14441 -0.05693 1.25526 3.19061 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:-1.3173,-2.0321,-.9312;-1.0687,-1.7359,-.0256;-2.2344,-1.7551,-1.0328;-1.2257,1.2011,1.4923;-.5812,-1.8721,2.1744;.8895,-.8977,-2.7673;.8782,1.4544,-.7986;1.4465,2.0831,-1.2539;1.7766,.1073,1.3967;1.6555,.7588,2.0972;.5974,.7909,-1.4784;1.5619,.603,.5761;-.6382,-1.1579,1.533;.2598,-.7588,1.509;-1.1064,2.0882,1.1378;-.4533,1.962,.4323;.0951,-.4031,-2.5419;-.4274,-1.0179,-1.9729; 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 291.1807679412 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 3.200e-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 0.016 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 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:-1.3173,-2.0321,-.9312;-1.0687,-1.7359,-.0256;-2.2344,-1.7551,-1.0328;-1.2257,1.2011,1.4923;-.5812,-1.8721,2.1744;.8895,-.8977,-2.7673;.8782,1.4544,-.7986;1.4465,2.0831,-1.2539;1.7766,.1073,1.3967;1.6555,.7588,2.0972;.5974,.7909,-1.4784;1.5619,.603,.5761;-.6382,-1.1579,1.533;.2598,-.7588,1.509;-1.1064,2.0882,1.1378;-.4533,1.962,.4323;.0951,-.4031,-2.5419;-.4274,-1.0179,-1.9729; 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 1342 GEPOL Volume 711.9607 GEPOL Surface-area 597.5093 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -457.71181981 291.18076794 -748.89258775 -1210.68074393 461.78815619 -0.05691990 -912.59448805 454.88266824 2.00621952 30.000009610956 30.000009610956 60.000019221913 -30.072191532184 -2.676378124210 -32.748569656394 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 -530.2285 -530.1594 -530.1058 -530.0598 -530.0435 -529.5936 -30.4933 -30.2061 -30.1493 -29.7393 -29.6394 -29.5445 -16.1487 -15.9643 -15.8823 -15.8376 -15.8243 -15.4354 -13.2105 -13.0658 -12.2204 -12.1418 -11.8009 -11.3601 -10.1612 -10.1152 -9.9976 -9.9559 -9.9273 -9.6542 3.0012 4.3438 4.4601 5.3512 5.4729 5.9065 7.6671 8.0736 8.5371 9.0358 9.7688 9.9920 22.3074 22.9337 23.2079 23.9808 24.1100 24.7280 25.1304 25.4860 25.5903 26.2581 26.5944 26.8657 27.5894 27.6201 27.8877 28.1649 29.0769 30.1181 30.2848 31.5653 32.0224 32.4956 32.6652 32.7892 33.5216 33.8080 34.1238 36.1257 36.7933 37.8632 47.0402 47.5543 47.7631 48.1686 48.3064 48.5081 48.5339 48.6033 48.6878 48.6988 48.7754 48.8866 48.9905 49.2626 49.3695 49.4209 50.0392 50.3081 51.5781 52.1403 53.5453 54.0159 54.1678 55.5328 67.8419 68.0108 68.7613 68.9994 69.6510 69.9736 73.8050 73.9336 74.7701 75.1493 75.7174 76.3688 687.9197 688.2633 691.7236 694.8287 695.0286 695.9245 -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 -0.916761 0.463670 0.459015 0.433023 0.463384 0.459375 -0.904555 0.467329 -0.911304 0.457355 0.471348 0.464406 -0.909259 0.461486 -0.949880 0.444766 -0.917058 0.463658 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 8.9168 0.5363 0.5410 0.5670 0.5366 0.5406 8.9046 0.5327 8.9113 0.5426 0.5287 0.5356 8.9093 0.5385 8.9499 0.5552 8.9171 0.5363 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 -0.9168 0.4637 0.4590 0.4330 0.4634 0.4594 -0.9046 0.4673 -0.9113 0.4574 0.4713 0.4644 -0.9093 0.4615 -0.9499 0.4448 -0.9171 0.4637 1.6268 0.8115 0.7730 0.8139 0.7699 0.7731 1.6771 0.7665 1.6342 0.7766 0.8041 0.8081 1.6451 0.8132 1.5203 0.8250 1.6278 0.8119 1.6268 0.8115 0.7730 0.8139 0.7699 0.7731 1.6771 0.7665 1.6342 0.7766 0.8041 0.8081 1.6451 0.8132 1.5203 0.8250 1.6278 0.8119 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.6546 0.7747 0.1669 0.1564 0.7767 0.7695 0.7740 0.7642 0.6254 0.1407 0.1075 0.7742 0.6656 0.1620 0.1765 0.6487 0.7181 0.6459 0 1 0 2 0 17 1 12 3 14 4 12 5 16 6 7 6 10 6 11 6 15 8 9 8 11 8 13 10 16 12 13 14 15 16 17 -0.005644004 -457.673337904101 0.86903 0.16262 1.03166 -0.62599 -0.18053 -0.80652 0.13216 -0.13801 -0.00585 1.30952 3.32853 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:-1.314,-2.0335,-.9282;-1.0672,-1.7375,-.0218;-2.2295,-1.7561,-1.0322;-1.2281,1.1997,1.4851;-.5834,-1.8709,2.1777;.8889,-.894,-2.7677;.8792,1.4553,-.7983;1.4475,2.0843,-1.2528;1.7752,.104,1.3938;1.6533,.7538,2.0939;.5956,.7939,-1.4792;1.5624,.6,.5735;-.6408,-1.156,1.5366;.2592,-.7596,1.5083;-1.1053,2.0874,1.1391;-.4519,1.966,.4319;.0936,-.4015,-2.5422;-.4268,-1.017,-1.9714; 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 291.2296703030 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 3.206e-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 0.011 sec Total time needed 0.016 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 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:-1.314,-2.0335,-.9282;-1.0672,-1.7375,-.0218;-2.2295,-1.7561,-1.0322;-1.2281,1.1997,1.4851;-.5834,-1.8709,2.1777;.8889,-.894,-2.7677;.8792,1.4553,-.7983;1.4475,2.0843,-1.2528;1.7752,.104,1.3938;1.6533,.7538,2.0939;.5956,.7939,-1.4792;1.5624,.6,.5735;-.6408,-1.156,1.5366;.2592,-.7596,1.5083;-1.1053,2.0874,1.1391;-.4519,1.966,.4319;.0936,-.4015,-2.5422;-.4268,-1.017,-1.9714; 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 1341 GEPOL Volume 711.7355 GEPOL Surface-area 597.2455 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -457.71184720 291.22967030 -748.94151750 -1210.77107156 461.82955406 -0.05684710 -912.59997605 454.88812885 2.00620750 30.000009298321 30.000009298321 60.000018596642 -30.072920847627 -2.676450551955 -32.749371399582 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 -530.2286 -530.1562 -530.1099 -530.0609 -530.0403 -529.5867 -30.4960 -30.2036 -30.1565 -29.7451 -29.6406 -29.5488 -16.1509 -15.9619 -15.8867 -15.8488 -15.8247 -15.4450 -13.2134 -13.0632 -12.2205 -12.1448 -11.8019 -11.3591 -10.1631 -10.1148 -9.9988 -9.9551 -9.9280 -9.6544 3.0041 4.3477 4.4634 5.3586 5.4790 5.9198 7.6715 8.0688 8.5402 9.0317 9.7650 9.9841 22.3090 22.9364 23.2126 23.9907 24.1117 24.7294 25.1341 25.4878 25.5921 26.2593 26.6011 26.8712 27.5941 27.6170 27.8837 28.1624 29.0832 30.1034 30.2939 31.5617 32.0140 32.4992 32.6684 32.7926 33.5209 33.8191 34.1295 36.1500 36.7982 37.8908 47.0470 47.5585 47.7641 48.1681 48.3063 48.5062 48.5318 48.6018 48.6854 48.6970 48.7723 48.8835 48.9889 49.2578 49.3659 49.4184 50.0408 50.3229 51.5685 52.1386 53.5443 54.0044 54.1690 55.5084 67.8543 68.0277 68.7796 69.0062 69.6517 69.9809 73.8065 73.9598 74.7693 75.1406 75.7098 76.3474 687.9213 688.2661 691.7160 694.8297 695.0211 695.9175 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 -0.916820 0.463581 0.458964 0.432935 0.463337 0.459370 -0.904448 0.467342 -0.911374 0.457469 0.471344 0.464502 -0.909206 0.461574 -0.949947 0.444790 -0.917030 0.463616 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 8.9168 0.5364 0.5410 0.5671 0.5367 0.5406 8.9044 0.5327 8.9114 0.5425 0.5287 0.5355 8.9092 0.5384 8.9499 0.5552 8.9170 0.5364 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 -0.9168 0.4636 0.4590 0.4329 0.4633 0.4594 -0.9044 0.4673 -0.9114 0.4575 0.4713 0.4645 -0.9092 0.4616 -0.9499 0.4448 -0.9170 0.4636 1.6267 0.8117 0.7730 0.8140 0.7700 0.7731 1.6774 0.7665 1.6343 0.7765 0.8041 0.8081 1.6454 0.8131 1.5202 0.8250 1.6278 0.8119 1.6267 0.8117 0.7730 0.8140 0.7700 0.7731 1.6774 0.7665 1.6343 0.7765 0.8041 0.8081 1.6454 0.8131 1.5202 0.8250 1.6278 0.8119 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.6545 0.7747 0.1668 0.1567 0.7766 0.7695 0.7740 0.7642 0.6254 0.1408 0.1075 0.7741 0.6655 0.1622 0.1764 0.6483 0.7181 0.6460 0 1 0 2 0 17 1 12 3 14 4 12 5 16 6 7 6 10 6 11 6 15 8 9 8 11 8 13 10 16 12 13 14 15 16 17 -0.005645948 -457.673354431061 0.86889 0.16339 1.03229 -0.62303 -0.17932 -0.80234 0.11952 -0.13815 -0.01863 1.30756 3.32355 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:-1.314,-2.0335,-.9282;-1.0672,-1.7375,-.0218;-2.2295,-1.7561,-1.0322;-1.2281,1.1997,1.4851;-.5834,-1.8709,2.1777;.8889,-.894,-2.7677;.8792,1.4553,-.7983;1.4475,2.0843,-1.2528;1.7752,.104,1.3938;1.6533,.7538,2.0939;.5956,.7939,-1.4792;1.5624,.6,.5735;-.6408,-1.156,1.5366;.2592,-.7596,1.5083;-1.1053,2.0874,1.1391;-.4519,1.966,.4319;.0936,-.4015,-2.5422;-.4268,-1.017,-1.9714; 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 291.2296703030 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 3.206e-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:-1.314,-2.0335,-.9282;-1.0672,-1.7375,-.0218;-2.2295,-1.7561,-1.0322;-1.2281,1.1997,1.4851;-.5834,-1.8709,2.1777;.8889,-.894,-2.7677;.8792,1.4553,-.7983;1.4475,2.0843,-1.2528;1.7752,.104,1.3938;1.6533,.7538,2.0939;.5956,.7939,-1.4792;1.5624,.6,.5735;-.6408,-1.156,1.5366;.2592,-.7596,1.5083;-1.1053,2.0874,1.1391;-.4519,1.966,.4319;.0936,-.4015,-2.5422;-.4268,-1.017,-1.9714; 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 1341 GEPOL Volume 711.7355 GEPOL Surface-area 597.2455 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.71182558 291.22967030 -748.94149588 -1210.77005260 461.82855672 -0.05684794 -912.59854589 454.88672031 2.00621057 30.000009297510 30.000009297510 60.000018595020 -30.072881718634 -2.676449458984 -32.749331177618 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 -530.2287 -530.1615 -530.1009 -530.0610 -530.0373 -529.5820 -30.4955 -30.2044 -30.1546 -29.7436 -29.6401 -29.5471 -16.1508 -15.9630 -15.8861 -15.8467 -15.8243 -15.4435 -13.2125 -13.0633 -12.2206 -12.1428 -11.8014 -11.3582 -10.1627 -10.1150 -9.9972 -9.9549 -9.9270 -9.6523 3.0045 4.3479 4.4638 5.3596 5.4794 5.9206 7.6719 8.0690 8.5408 9.0321 9.7650 9.9842 22.3091 22.9369 23.2132 23.9912 24.1119 24.7298 25.1351 25.4887 25.5926 26.2600 26.6022 26.8724 27.5948 27.6169 27.8839 28.1629 29.0835 30.1039 30.2944 31.5619 32.0142 32.5001 32.6695 32.7933 33.5210 33.8197 34.1293 36.1504 36.7990 37.8916 47.0473 47.5591 47.7655 48.1684 48.3062 48.5067 48.5323 48.6022 48.6863 48.6976 48.7733 48.8840 48.9890 49.2595 49.3675 49.4190 50.0420 50.3230 51.5692 52.1384 53.5446 54.0043 54.1696 55.5092 67.8557 68.0291 68.7807 69.0067 69.6510 69.9809 73.8068 73.9615 74.7691 75.1414 75.7102 76.3476 687.9235 688.2661 691.7203 694.8330 695.0201 695.9185 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 -0.916784 0.463563 0.458965 0.432948 0.463373 0.459382 -0.904464 0.467352 -0.911242 0.457442 0.471342 0.464460 -0.909303 0.461573 -0.949911 0.444745 -0.917032 0.463589 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 8.9168 0.5364 0.5410 0.5671 0.5366 0.5406 8.9045 0.5326 8.9112 0.5426 0.5287 0.5355 8.9093 0.5384 8.9499 0.5553 8.9170 0.5364 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 -0.9168 0.4636 0.4590 0.4329 0.4634 0.4594 -0.9045 0.4674 -0.9112 0.4574 0.4713 0.4645 -0.9093 0.4616 -0.9499 0.4447 -0.9170 0.4636 1.6267 0.8117 0.7730 0.8140 0.7699 0.7731 1.6774 0.7665 1.6345 0.7765 0.8041 0.8082 1.6453 0.8131 1.5202 0.8250 1.6278 0.8120 1.6267 0.8117 0.7730 0.8140 0.7699 0.7731 1.6774 0.7665 1.6345 0.7765 0.8041 0.8082 1.6453 0.8131 1.5202 0.8250 1.6278 0.8120 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6546 0.7747 0.1668 0.1567 0.7766 0.7694 0.7740 0.7642 0.6254 0.1408 0.1075 0.7741 0.6656 0.1623 0.1764 0.6482 0.7181 0.6460 0 1 0 2 0 17 1 12 3 14 4 12 5 16 6 7 6 10 6 11 6 15 8 9 8 11 8 13 10 16 12 13 14 15 16 17 -0.005645948 -457.673332809834 0.86889 0.16333 1.03223 -0.62303 -0.17930 -0.80232 0.11952 -0.13804 -0.01852 1.30750 3.32340