Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 O H H O H H O H H 1 2 2 1 2 2 1 2 2 47.9982 AuxInfo=1/0/N:1;4;7/rA:9nOHHOHHOHH/rB:s1;s1;;s4;s4;;s7;s7;/rC:-1.3515,.5332,-.0679;-.984,-.3723,-.0486;-1.5749,.7183,.8493;.0189,-1.8875,-.0406;.8476,-1.464,.2077;.1339,-2.0883,-.9751;1.3039,1.5172,-.2026;1.3735,2.172,.4962;.3706,1.2415,-.1774; 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 213 RIJ-ON(X) (HFX calculated with O(N)) on functions 213 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 30 Dim 57 ENuc 80.4968948789 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 4.133e-02 Time for diagonalization 0.002 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 0.008 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" 47.9982 AuxInfo=1/0/N:1;4;7/rA:9nOHHOHHOHH/rB:s1;s1;;s4;s4;;s7;s7;/rC:-1.3515,.5332,-.0679;-.984,-.3723,-.0486;-1.5749,.7183,.8493;.0189,-1.8875,-.0406;.8476,-1.464,.2077;.1339,-2.0883,-.9751;1.3039,1.5172,-.2026;1.3735,2.172,.4962;.3706,1.2415,-.1774; 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 695 GEPOL Volume 372.4846 GEPOL Surface-area 337.2579 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.0s) Overall time for CPCM initialization 0.0s -228.84190556 80.49689488 -309.33880044 -475.26868268 165.92988225 -0.04099235 -456.30665156 227.46474600 2.00605439 14.999994409153 14.999994409153 29.999988818307 -15.037815414986 -1.332423591890 -16.370239006876 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 2.0000 2.0000 2.0000 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 -530.4820 -530.0219 -529.5880 -30.5019 -29.9704 -29.5290 -16.0792 -15.8287 -15.4195 -12.7443 -12.1833 -11.8950 -10.2869 -9.9084 -9.6551 3.3926 4.7725 5.3707 6.3251 8.0621 8.8110 22.8598 23.4002 24.6359 25.5229 26.2143 26.6665 27.1844 27.9382 28.1611 28.7394 30.8458 31.8664 32.5126 33.5065 35.4241 46.4452 47.8317 48.1905 48.4813 48.6998 48.8477 49.0220 49.3827 49.5987 50.1057 52.5546 54.8764 64.9702 67.8597 68.9551 72.6209 73.8757 74.0697 686.6666 690.4672 694.1362 -0.0000000 0 1 2 3 4 5 6 7 8 O H H O H H O H H -0.911988 0.456142 0.456497 -0.870726 0.465759 0.470190 -0.948009 0.444696 0.437439 0 1 2 3 4 5 6 7 8 O H H O H H O H H 8.9120 0.5439 0.5435 8.8707 0.5342 0.5298 8.9480 0.5553 0.5626 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9120 0.4561 0.4565 -0.8707 0.4658 0.4702 -0.9480 0.4447 0.4374 1.6216 0.8141 0.7762 1.6751 0.7714 0.7630 1.5191 0.7873 0.8368 1.6216 0.8141 0.7762 1.6751 0.7714 0.7630 1.5191 0.7873 0.8368 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6825 0.7778 0.1343 0.1329 0.7628 0.7653 0.7912 0.7037 0 1 0 2 0 8 1 3 3 4 3 5 6 7 6 8 -0.001823482 -228.828770031686 0.18672 -0.08853 0.09819 -0.09864 -0.31870 -0.41733 0.81100 0.01045 0.82145 0.92660 2.35522 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 O H H O H H O H H 1 2 2 1 2 2 1 2 2 47.9982 AuxInfo=1/0/N:1;4;7/rA:9nOHHOHHOHH/rB:s1;s1;;s4;s4;;s7;s7;/rC:-1.3488,.5353,-.0678;-.9832,-.371,-.052;-1.5732,.717,.8497;.0174,-1.8842,-.0377;.8511,-1.4696,.2089;.1318,-2.0941,-.9704;1.2983,1.538,-.2191;1.3737,2.1548,.5149;.3708,1.2438,-.1855; 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 213 RIJ-ON(X) (HFX calculated with O(N)) on functions 213 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 30 Dim 57 ENuc 80.4504991824 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 4.117e-02 Time for diagonalization 0.001 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 0.007 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" 47.9982 AuxInfo=1/0/N:1;4;7/rA:9nOHHOHHOHH/rB:s1;s1;;s4;s4;;s7;s7;/rC:-1.3488,.5353,-.0678;-.9832,-.371,-.052;-1.5732,.717,.8497;.0174,-1.8842,-.0377;.8511,-1.4696,.2089;.1318,-2.0941,-.9704;1.2983,1.538,-.2191;1.3737,2.1548,.5149;.3708,1.2438,-.1855; 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 692 GEPOL Volume 372.0612 GEPOL Surface-area 336.7174 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.0s) Overall time for CPCM initialization 0.0s -228.84193909 80.45049918 -309.29243827 -475.17878990 165.88635163 -0.04135153 -456.30467527 227.46273617 2.00606342 14.999995378983 14.999995378983 29.999990757965 -15.037570359260 -1.332425647992 -16.369996007252 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 2.0000 2.0000 2.0000 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 -530.4812 -530.0176 -529.5972 -30.5024 -29.9675 -29.5207 -16.0774 -15.8296 -15.4069 -12.7527 -12.1759 -11.8975 -10.2868 -9.9021 -9.6561 3.3942 4.7601 5.3760 6.3172 8.0622 8.8333 22.8550 23.4109 24.5995 25.5173 26.2171 26.6708 27.1925 27.9239 28.1395 28.7626 30.8287 31.8569 32.4869 33.5056 35.4472 46.4464 47.8403 48.1906 48.4812 48.6962 48.8430 49.0187 49.3733 49.5997 50.1003 52.5911 54.8827 64.9663 67.8291 68.9575 72.6384 73.9309 74.0364 686.6612 690.4957 694.1467 -0.0000000 0 1 2 3 4 5 6 7 8 O H H O H H O H H -0.912162 0.456432 0.456435 -0.870629 0.465992 0.470264 -0.948334 0.444545 0.437456 0 1 2 3 4 5 6 7 8 O H H O H H O H H 8.9122 0.5436 0.5436 8.8706 0.5340 0.5297 8.9483 0.5555 0.5625 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9122 0.4564 0.4564 -0.8706 0.4660 0.4703 -0.9483 0.4445 0.4375 1.6216 0.8138 0.7763 1.6754 0.7710 0.7629 1.5187 0.7874 0.8370 1.6216 0.8138 0.7763 1.6754 0.7710 0.7629 1.5187 0.7874 0.8370 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.6820 0.7779 0.1346 0.1331 0.7630 0.7652 0.7914 0.7035 0 1 0 2 0 8 1 3 3 4 3 5 6 7 6 8 -0.001821582 -228.828805339950 0.19764 -0.08846 0.10918 -0.16432 -0.32444 -0.48876 0.84495 0.01231 0.85726 0.99283 2.52356 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 O H H O H H O H H 1 2 2 1 2 2 1 2 2 47.9982 AuxInfo=1/0/N:1;4;7/rA:9nOHHOHHOHH/rB:s1;s1;;s4;s4;;s7;s7;/rC:-1.3468,.5346,-.0683;-.9796,-.3711,-.0495;-1.5716,.7186,.8487;.017,-1.8853,-.0372;.8518,-1.4718,.2076;.1295,-2.0964,-.9698;1.2974,1.5394,-.2178;1.3719,2.1525,.5183;.3685,1.2495,-.1908; 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 213 RIJ-ON(X) (HFX calculated with O(N)) on functions 213 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 30 Dim 57 ENuc 80.4645871313 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 4.111e-02 Time for diagonalization 0.001 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.005 sec Total time needed 0.007 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" 47.9982 AuxInfo=1/0/N:1;4;7/rA:9nOHHOHHOHH/rB:s1;s1;;s4;s4;;s7;s7;/rC:-1.3468,.5346,-.0683;-.9796,-.3711,-.0495;-1.5716,.7186,.8487;.017,-1.8853,-.0372;.8518,-1.4718,.2076;.1295,-2.0964,-.9698;1.2974,1.5394,-.2178;1.3719,2.1525,.5183;.3685,1.2495,-.1908; 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 693 GEPOL Volume 371.9578 GEPOL Surface-area 336.5567 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.0s) Overall time for CPCM initialization 0.0s -228.84197222 80.46458713 -309.30655935 -475.20706449 165.90050514 -0.04127962 -456.30669700 227.46472478 2.00605477 14.999995861524 14.999995861524 29.999991723048 -15.037769225692 -1.332461577162 -16.370230802854 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 2.0000 2.0000 2.0000 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 -530.4834 -530.0181 -529.5925 -30.5042 -29.9685 -29.5246 -16.0792 -15.8297 -15.4136 -12.7543 -12.1771 -11.8967 -10.2875 -9.9039 -9.6544 3.3975 4.7590 5.3824 6.3180 8.0649 8.8399 22.8550 23.4117 24.5961 25.5146 26.2171 26.6745 27.1921 27.9239 28.1330 28.7728 30.8451 31.8541 32.4879 33.5020 35.4492 46.4497 47.8395 48.1946 48.4787 48.6957 48.8419 49.0150 49.3697 49.5924 50.0993 52.5851 54.8769 64.9664 67.8304 68.9939 72.6331 73.9378 74.0670 686.6621 690.4994 694.1558 -0.0000000 0 1 2 3 4 5 6 7 8 O H H O H H O H H -0.912238 0.456465 0.456401 -0.870569 0.466048 0.470270 -0.948305 0.444466 0.437462 0 1 2 3 4 5 6 7 8 O H H O H H O H H 8.9122 0.5435 0.5436 8.8706 0.5340 0.5297 8.9483 0.5555 0.5625 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9122 0.4565 0.4564 -0.8706 0.4660 0.4703 -0.9483 0.4445 0.4375 1.6216 0.8138 0.7763 1.6755 0.7710 0.7629 1.5187 0.7874 0.8370 1.6216 0.8138 0.7763 1.6755 0.7710 0.7629 1.5187 0.7874 0.8370 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6818 0.7779 0.1347 0.1333 0.7629 0.7652 0.7914 0.7034 0 1 0 2 0 8 1 3 3 4 3 5 6 7 6 8 -0.001821351 -228.828828789063 0.19593 -0.08841 0.10752 -0.16321 -0.32486 -0.48807 0.84162 0.01188 0.85351 0.98906 2.51400 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 O H H O H H O H H 1 2 2 1 2 2 1 2 2 47.9982 AuxInfo=1/0/N:1;4;7/rA:9nOHHOHHOHH/rB:s1;s1;;s4;s4;;s7;s7;/rC:-1.3429,.5338,-.07;-.9744,-.3716,-.0502;-1.5681,.7185,.8468;.0145,-1.8884,-.0367;.8497,-1.4758,.208;.1269,-2.1006,-.9689;1.293,1.5492,-.2222;1.3734,2.1504,.5216;.3658,1.2546,-.1872; 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 213 RIJ-ON(X) (HFX calculated with O(N)) on functions 213 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 30 Dim 57 ENuc 80.4604552404 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 4.093e-02 Time for diagonalization 0.001 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.005 sec Total time needed 0.006 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" 47.9982 AuxInfo=1/0/N:1;4;7/rA:9nOHHOHHOHH/rB:s1;s1;;s4;s4;;s7;s7;/rC:-1.3429,.5338,-.07;-.9744,-.3716,-.0502;-1.5681,.7185,.8468;.0145,-1.8884,-.0367;.8497,-1.4758,.208;.1269,-2.1006,-.9689;1.293,1.5492,-.2222;1.3734,2.1504,.5216;.3658,1.2546,-.1872; 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 693 GEPOL Volume 371.8003 GEPOL Surface-area 336.2895 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -228.84196488 80.46045524 -309.30242012 -475.19563629 165.89321617 -0.04149575 -456.30894701 227.46698213 2.00604476 14.999996098505 14.999996098505 29.999992197011 -15.038196604406 -1.332530935235 -16.370727539641 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 2.0000 2.0000 2.0000 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 -530.4847 -530.0185 -529.5806 -30.5076 -29.9701 -29.5254 -16.0827 -15.8284 -15.4146 -12.7559 -12.1772 -11.8994 -10.2877 -9.9034 -9.6523 3.4010 4.7592 5.3918 6.3163 8.0783 8.8612 22.8555 23.4132 24.5902 25.5106 26.2283 26.6889 27.1900 27.9236 28.1383 28.7819 30.8671 31.8524 32.4840 33.5010 35.4701 46.4481 47.8399 48.2018 48.4746 48.7025 48.8384 49.0156 49.3639 49.5923 50.0970 52.5883 54.8691 64.9697 67.8807 69.0451 72.6324 73.9443 74.1121 686.6590 690.5420 694.1989 -0.0000000 0 1 2 3 4 5 6 7 8 O H H O H H O H H -0.912251 0.456503 0.456446 -0.870442 0.466207 0.470359 -0.948690 0.444241 0.437626 0 1 2 3 4 5 6 7 8 O H H O H H O H H 8.9123 0.5435 0.5436 8.8704 0.5338 0.5296 8.9487 0.5558 0.5624 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9123 0.4565 0.4564 -0.8704 0.4662 0.4704 -0.9487 0.4442 0.4376 1.6218 0.8139 0.7763 1.6758 0.7707 0.7629 1.5182 0.7876 0.8369 1.6218 0.8139 0.7763 1.6758 0.7707 0.7629 1.5182 0.7876 0.8369 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.6813 0.7778 0.1354 0.1338 0.7629 0.7652 0.7916 0.7029 0 1 0 2 0 8 1 3 3 4 3 5 6 7 6 8 -0.001820189 -228.828802677693 0.20316 -0.08945 0.11371 -0.17794 -0.32858 -0.50651 0.85566 0.01226 0.86792 1.01132 2.57057 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 O H H O H H O H H 1 2 2 1 2 2 1 2 2 47.9982 AuxInfo=1/0/N:1;4;7/rA:9nOHHOHHOHH/rB:s1;s1;;s4;s4;;s7;s7;/rC:-1.3386,.5348,-.0699;-.9727,-.3719,-.0529;-1.5631,.7175,.8474;.0124,-1.889,-.0353;.8502,-1.4803,.2073;.1228,-2.1052,-.967;1.2921,1.5568,-.2232;1.3692,2.1499,.5278;.3658,1.2576,-.1932; 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 213 RIJ-ON(X) (HFX calculated with O(N)) on functions 213 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 30 Dim 57 ENuc 80.4514490162 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 4.087e-02 Time for diagonalization 0.001 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.005 sec Total time needed 0.007 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" 47.9982 AuxInfo=1/0/N:1;4;7/rA:9nOHHOHHOHH/rB:s1;s1;;s4;s4;;s7;s7;/rC:-1.3386,.5348,-.0699;-.9727,-.3719,-.0529;-1.5631,.7175,.8474;.0124,-1.889,-.0353;.8502,-1.4803,.2073;.1228,-2.1052,-.967;1.2921,1.5568,-.2232;1.3692,2.1499,.5278;.3658,1.2576,-.1932; 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 691 GEPOL Volume 371.6814 GEPOL Surface-area 336.0507 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -228.84197754 80.45144902 -309.29342656 -475.17998750 165.88656094 -0.04152357 -456.30793490 227.46595736 2.00604935 14.999996534820 14.999996534820 29.999993069640 -15.038143797513 -1.332555856228 -16.370699653741 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 2.0000 2.0000 2.0000 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 -530.4852 -530.0219 -529.5709 -30.5079 -29.9690 -29.5155 -16.0817 -15.8290 -15.4101 -12.7603 -12.1766 -11.8938 -10.2875 -9.9016 -9.6452 3.4034 4.7554 5.3986 6.3137 8.0786 8.8711 22.8504 23.4135 24.5875 25.5058 26.2242 26.6945 27.1908 27.9109 28.1311 28.7946 30.8660 31.8459 32.4820 33.5048 35.4823 46.4502 47.8425 48.2065 48.4742 48.7001 48.8441 49.0144 49.3626 49.5854 50.1030 52.5974 54.8641 64.9658 67.8525 69.0599 72.6395 73.9610 74.1248 686.6571 690.5595 694.2049 0.0000000 0 1 2 3 4 5 6 7 8 O H H O H H O H H -0.912266 0.456569 0.456478 -0.870367 0.466326 0.470376 -0.948920 0.444246 0.437558 0 1 2 3 4 5 6 7 8 O H H O H H O H H 8.9123 0.5434 0.5435 8.8704 0.5337 0.5296 8.9489 0.5558 0.5624 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9123 0.4566 0.4565 -0.8704 0.4663 0.4704 -0.9489 0.4442 0.4376 1.6220 0.8138 0.7763 1.6761 0.7705 0.7628 1.5179 0.7876 0.8370 1.6220 0.8138 0.7763 1.6761 0.7705 0.7628 1.5179 0.7876 0.8370 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6810 0.7777 0.1357 0.1340 0.7629 0.7651 0.7916 0.7027 0 1 0 2 0 8 1 3 3 4 3 5 6 7 6 8 -0.001819325 -228.828798159619 0.20012 -0.09015 0.10997 -0.19772 -0.33135 -0.52908 0.85432 0.01295 0.86727 1.02185 2.59733 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 O H H O H H O H H 1 2 2 1 2 2 1 2 2 47.9982 AuxInfo=1/0/N:1;4;7/rA:9nOHHOHHOHH/rB:s1;s1;;s4;s4;;s7;s7;/rC:-1.3402,.5337,-.0702;-.9735,-.3725,-.0507;-1.5651,.7186,.8466;.0131,-1.8898,-.0363;.8498,-1.4795,.2074;.1239,-2.1026,-.9687;1.2932,1.5519,-.2205;1.3709,2.1542,.5233;.3659,1.256,-.1899; 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 213 RIJ-ON(X) (HFX calculated with O(N)) on functions 213 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 30 Dim 57 ENuc 80.4520171462 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 4.092e-02 Time for diagonalization 0.002 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 0.010 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" 47.9982 AuxInfo=1/0/N:1;4;7/rA:9nOHHOHHOHH/rB:s1;s1;;s4;s4;;s7;s7;/rC:-1.3402,.5337,-.0702;-.9735,-.3725,-.0507;-1.5651,.7186,.8466;.0131,-1.8898,-.0363;.8498,-1.4795,.2074;.1239,-2.1026,-.9687;1.2932,1.5519,-.2205;1.3709,2.1542,.5233;.3659,1.256,-.1899; 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 693 GEPOL Volume 371.7547 GEPOL Surface-area 336.2079 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -228.84199058 80.45201715 -309.29400773 -475.18147865 165.88747092 -0.04148111 -456.30730198 227.46531140 2.00605226 14.999996219426 14.999996219426 29.999992438852 -15.038053640919 -1.332539188769 -16.370592829688 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 2.0000 2.0000 2.0000 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 -530.4861 -530.0146 -529.5806 -30.5081 -29.9681 -29.5174 -16.0825 -15.8283 -15.4148 -12.7573 -12.1760 -11.8928 -10.2878 -9.9014 -9.6480 3.4022 4.7563 5.3936 6.3141 8.0790 8.8646 22.8541 23.4137 24.5958 25.5066 26.2211 26.6887 27.1888 27.9182 28.1292 28.7828 30.8668 31.8500 32.4827 33.5008 35.4726 46.4474 47.8406 48.2062 48.4738 48.7025 48.8474 49.0150 49.3632 49.5890 50.1036 52.5891 54.8647 64.9657 67.8647 69.0497 72.6332 73.9475 74.1173 686.6575 690.5457 694.2022 -0.0000000 0 1 2 3 4 5 6 7 8 O H H O H H O H H -0.912289 0.456583 0.456430 -0.870414 0.466288 0.470434 -0.949014 0.444231 0.437752 0 1 2 3 4 5 6 7 8 O H H O H H O H H 8.9123 0.5434 0.5436 8.8704 0.5337 0.5296 8.9490 0.5558 0.5622 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9123 0.4566 0.4564 -0.8704 0.4663 0.4704 -0.9490 0.4442 0.4378 1.6219 0.8138 0.7763 1.6760 0.7706 0.7628 1.5178 0.7876 0.8368 1.6219 0.8138 0.7763 1.6760 0.7706 0.7628 1.5178 0.7876 0.8368 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6810 0.7778 0.1356 0.1340 0.7629 0.7651 0.7916 0.7026 0 1 0 2 0 8 1 3 3 4 3 5 6 7 6 8 -0.001819406 -228.828817579232 0.19946 -0.09048 0.10899 -0.18096 -0.32951 -0.51047 0.85071 0.01208 0.86279 1.00840 2.56314 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 O H H O H H O H H 1 2 2 1 2 2 1 2 2 47.9982 AuxInfo=1/0/N:1;4;7/rA:9nOHHOHHOHH/rB:s1;s1;;s4;s4;;s7;s7;/rC:-1.3402,.5337,-.0702;-.9735,-.3725,-.0507;-1.5651,.7186,.8466;.0131,-1.8898,-.0363;.8498,-1.4795,.2074;.1239,-2.1026,-.9687;1.2932,1.5519,-.2205;1.3709,2.1542,.5233;.3659,1.256,-.1899; 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 213 RIJ-ON(X) (HFX calculated with O(N)) on functions 213 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 30 Dim 57 ENuc 80.4520171462 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 4.092e-02 Time for diagonalization 0.001 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.005 sec Total time needed 0.007 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" 47.9982 AuxInfo=1/0/N:1;4;7/rA:9nOHHOHHOHH/rB:s1;s1;;s4;s4;;s7;s7;/rC:-1.3402,.5337,-.0702;-.9735,-.3725,-.0507;-1.5651,.7186,.8466;.0131,-1.8898,-.0363;.8498,-1.4795,.2074;.1239,-2.1026,-.9687;1.2932,1.5519,-.2205;1.3709,2.1542,.5233;.3659,1.256,-.1899; 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 693 GEPOL Volume 371.7547 GEPOL Surface-area 336.2079 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.0s) Overall time for CPCM initialization 0.0s -228.84200453 80.45201715 -309.29402167 -475.18156173 165.88754005 -0.04148131 -456.30743622 227.46543170 2.00605179 14.999996223985 14.999996223985 29.999992447971 -15.038038125342 -1.332538493261 -16.370576618603 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 2.0000 2.0000 2.0000 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 -530.4853 -530.0224 -529.5758 -30.5081 -29.9696 -29.5165 -16.0823 -15.8298 -15.4141 -12.7578 -12.1769 -11.8923 -10.2878 -9.9035 -9.6466 3.4022 4.7564 5.3937 6.3143 8.0784 8.8641 22.8539 23.4138 24.5957 25.5062 26.2215 26.6895 27.1888 27.9175 28.1296 28.7827 30.8661 31.8496 32.4821 33.5005 35.4724 46.4470 47.8407 48.2050 48.4739 48.7013 48.8482 49.0147 49.3642 49.5873 50.1047 52.5892 54.8641 64.9659 67.8641 69.0494 72.6334 73.9463 74.1178 686.6563 690.5476 694.1995 -0.0000000 0 1 2 3 4 5 6 7 8 O H H O H H O H H -0.912319 0.456575 0.456460 -0.870400 0.466288 0.470432 -0.949007 0.444230 0.437741 0 1 2 3 4 5 6 7 8 O H H O H H O H H 8.9123 0.5434 0.5435 8.8704 0.5337 0.5296 8.9490 0.5558 0.5623 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9123 0.4566 0.4565 -0.8704 0.4663 0.4704 -0.9490 0.4442 0.4377 1.6218 0.8139 0.7763 1.6760 0.7706 0.7628 1.5178 0.7876 0.8368 1.6218 0.8139 0.7763 1.6760 0.7706 0.7628 1.5178 0.7876 0.8368 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6810 0.7777 0.1356 0.1340 0.7629 0.7651 0.7916 0.7026 0 1 0 2 0 8 1 3 3 4 3 5 6 7 6 8 -0.001819406 -228.828831527858 0.19946 -0.09053 0.10894 -0.18096 -0.32961 -0.51057 0.85071 0.01205 0.86276 1.00841 2.56318