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:-2.7648,-.1286,.0007;-3.0784,.7756,.0491;-1.7987,-.0869,.0011;.0687,-.5099,-.024;.1472,-1.1157,.7183;.1435,-1.0369,-.8244;2.7002,.6075,.0212;1.7575,.3925,.0148;2.7635,1.5622,.0729; 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 74.7853532308 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 4.381e-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:-2.7648,-.1286,.0007;-3.0784,.7756,.0491;-1.7987,-.0869,.0011;.0687,-.5099,-.024;.1472,-1.1157,.7183;.1435,-1.0369,-.8244;2.7002,.6075,.0212;1.7575,.3925,.0148;2.7635,1.5622,.0729; 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 708 GEPOL Volume 374.4448 GEPOL Surface-area 340.3834 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.0s) Overall time for CPCM initialization 0.0s -228.83707386 74.78535323 -303.62242709 -463.84161802 160.21919093 -0.04498570 -456.32628698 227.48921313 2.00592494 15.000000531721 15.000000531721 30.000001063443 -15.043774894633 -1.331712309528 -16.375487204162 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 -530.7171 -529.5964 -529.5935 -30.6658 -29.6482 -29.6031 -16.4385 -15.7425 -15.6197 -12.7593 -11.9214 -11.6095 -10.4130 -9.6940 -9.6925 3.4151 4.8698 5.2369 6.2227 8.1282 8.2639 23.2912 24.0253 24.4628 26.4177 26.6629 26.7968 27.0923 27.2424 27.4724 28.2341 29.3344 31.7083 32.4246 33.4804 34.4828 46.0493 47.9122 47.9183 48.1452 48.9680 49.0496 49.1195 49.1346 50.1129 50.1159 53.5296 54.1574 64.6986 68.1854 68.4557 72.5282 73.6122 73.8419 686.2759 690.8569 692.7039 -0.0000000 0 1 2 3 4 5 6 7 8 O H H O H H O H H -0.945825 0.447428 0.445322 -0.851715 0.478923 0.478899 -0.945821 0.445402 0.447387 0 1 2 3 4 5 6 7 8 O H H O H H O H H 8.9458 0.5526 0.5547 8.8517 0.5211 0.5211 8.9458 0.5546 0.5526 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9458 0.4474 0.4453 -0.8517 0.4789 0.4789 -0.9458 0.4454 0.4474 1.5199 0.7856 0.8208 1.7346 0.7548 0.7548 1.5199 0.8207 0.7856 1.5199 0.7856 0.8208 1.7346 0.7548 0.7548 1.5199 0.8207 0.7856 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7881 0.7193 0.1038 0.7537 0.7537 0.1037 0.7193 0.7882 0 1 0 2 2 3 3 4 3 5 3 7 6 7 6 8 -0.001558350 -228.825145341442 -0.06138 0.01920 -0.04218 0.46005 -0.13993 0.32012 0.02974 -0.00644 0.02331 0.32373 0.82285 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:-2.7916,-.1279,.0001;-3.0464,.7972,.0501;-1.8217,-.1343,-.0011;.0649,-.488,-.0216;.146,-1.1053,.7126;.1428,-1.0234,-.8177;2.7259,.615,.0219;1.7923,.3519,.0138;2.7264,1.5747,.0716; 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 74.4624076311 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 4.311e-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:-2.7916,-.1279,.0001;-3.0464,.7972,.0501;-1.8217,-.1343,-.0011;.0649,-.488,-.0216;.146,-1.1053,.7126;.1428,-1.0234,-.8177;2.7259,.615,.0219;1.7923,.3519,.0138;2.7264,1.5747,.0716; 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 707 GEPOL Volume 374.4272 GEPOL Surface-area 340.2077 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.0s) Overall time for CPCM initialization 0.0s -228.83775183 74.46240763 -303.30015947 -463.15480569 159.85464623 -0.04577837 -456.29489841 227.45714657 2.00606974 14.999998109954 14.999998109954 29.999996219908 -15.039295933199 -1.331238941441 -16.370534874640 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 -530.7381 -529.6022 -529.6015 -30.6786 -29.6271 -29.5853 -16.3587 -15.6640 -15.5371 -12.8186 -11.9804 -11.6498 -10.4078 -9.6889 -9.6886 3.3828 4.8445 5.2184 6.1945 8.0868 8.2610 23.1735 24.0266 24.3796 26.5040 26.6762 26.7979 27.0264 27.2006 27.6551 28.3561 29.2624 31.6610 32.2140 34.0245 34.4545 46.0321 47.7849 47.9920 48.1790 48.9055 48.9852 49.1565 49.1702 50.1037 50.1062 53.4770 54.3311 64.7157 67.9457 68.4797 72.4440 73.6456 73.6870 686.2448 691.0150 692.7127 -0.0000000 0 1 2 3 4 5 6 7 8 O H H O H H O H H -0.944416 0.446973 0.443898 -0.849874 0.478466 0.478438 -0.944370 0.443857 0.447029 0 1 2 3 4 5 6 7 8 O H H O H H O H H 8.9444 0.5530 0.5561 8.8499 0.5215 0.5216 8.9444 0.5561 0.5530 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9444 0.4470 0.4439 -0.8499 0.4785 0.4784 -0.9444 0.4439 0.4470 1.5217 0.7857 0.8226 1.7387 0.7549 0.7549 1.5218 0.8226 0.7856 1.5217 0.7857 0.8226 1.7387 0.7549 0.7549 1.5218 0.8226 0.7856 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.7888 0.7200 0.1051 0.7545 0.7544 0.1050 0.7201 0.7888 0 1 0 2 2 3 3 4 3 5 3 7 6 7 6 8 -0.001555560 -228.825907493174 -0.04917 0.01940 -0.02976 0.38502 -0.13974 0.24528 0.02379 -0.00634 0.01745 0.24770 0.62960 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:-2.8216,-.1299,.0003;-2.9975,.8197,.0487;-1.8501,-.1947,-.0033;.0591,-.4542,-.0161;.1426,-1.0896,.7049;.1404,-.9971,-.8086;2.7562,.6213,.0238;1.8369,.3006,.0124;2.6727,1.5838,.0676; 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 74.1053369073 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 4.266e-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 0.007 sec Total time needed 0.009 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:-2.8216,-.1299,.0003;-2.9975,.8197,.0487;-1.8501,-.1947,-.0033;.0591,-.4542,-.0161;.1426,-1.0896,.7049;.1404,-.9971,-.8086;2.7562,.6213,.0238;1.8369,.3006,.0124;2.6727,1.5838,.0676; 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 705 GEPOL Volume 375.2092 GEPOL Surface-area 341.4288 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.0s) Overall time for CPCM initialization 0.0s -228.83797680 74.10533691 -302.94331371 -462.41860677 159.47529306 -0.04698632 -456.27164762 227.43367082 2.00617457 15.000003121748 15.000003121748 30.000006243495 -15.034178995425 -1.330624714847 -16.364803710271 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 -530.7893 -529.6761 -529.6683 -30.7011 -29.6095 -29.5704 -16.2557 -15.5461 -15.4138 -12.9011 -12.0796 -11.7315 -10.4096 -9.7030 -9.6989 3.3307 4.7875 5.1765 6.1552 7.9856 8.2075 23.0184 23.9518 24.1923 26.5600 26.6476 26.7809 26.9024 27.1439 27.8990 28.5428 29.2819 31.5961 31.8235 34.3320 34.8219 46.0031 47.6366 48.0936 48.2241 48.8037 48.8901 49.2065 49.2196 50.0718 50.0780 53.2933 54.4442 64.7643 67.5325 68.2426 72.2930 73.3679 73.5968 686.1798 691.0703 692.5932 -0.0000000 0 1 2 3 4 5 6 7 8 O H H O H H O H H -0.942652 0.446474 0.442667 -0.849199 0.477997 0.477970 -0.942394 0.442463 0.446674 0 1 2 3 4 5 6 7 8 O H H O H H O H H 8.9427 0.5535 0.5573 8.8492 0.5220 0.5220 8.9424 0.5575 0.5533 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9427 0.4465 0.4427 -0.8492 0.4780 0.4780 -0.9424 0.4425 0.4467 1.5243 0.7857 0.8237 1.7407 0.7550 0.7550 1.5246 0.8238 0.7855 1.5243 0.7857 0.8237 1.7407 0.7550 0.7550 1.5246 0.8238 0.7855 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.7897 0.7212 0.1054 0.7554 0.7553 0.1050 0.7217 0.7895 0 1 0 2 2 3 3 4 3 5 3 7 6 7 6 8 -0.001555870 -228.826198467137 -0.03518 0.02007 -0.01510 0.28972 -0.13845 0.15126 0.00462 -0.00619 -0.00156 0.15202 0.38641 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:-2.8161,-.1349,.0001;-3.0046,.8062,.0462;-1.8477,-.1832,-.0015;.0587,-.4502,-.0144;.1418,-1.0879,.7045;.1396,-.9912,-.8083;2.7513,.6149,.0217;1.8301,.314,.0149;2.6856,1.5721,.0663; 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 74.3015469857 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 4.223e-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:-2.8161,-.1349,.0001;-3.0046,.8062,.0462;-1.8477,-.1832,-.0015;.0587,-.4502,-.0144;.1418,-1.0879,.7045;.1396,-.9912,-.8083;2.7513,.6149,.0217;1.8301,.314,.0149;2.6856,1.5721,.0663; 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 706 GEPOL Volume 374.4507 GEPOL Surface-area 340.5531 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.0s) Overall time for CPCM initialization 0.0s -228.83805482 74.30154699 -303.13960181 -462.78133879 159.64173698 -0.04659698 -456.30237444 227.46431961 2.00603934 15.000001523063 15.000001523063 30.000003046126 -15.038879941633 -1.331056084725 -16.369936026358 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 -530.7808 -529.6218 -529.6200 -30.7004 -29.6677 -29.6251 -16.2509 -15.5942 -15.4618 -12.9020 -12.0867 -11.7455 -10.4117 -9.7062 -9.7024 3.3547 4.8481 5.2263 6.1572 8.0537 8.2784 23.0110 23.9558 24.2097 26.5718 26.7628 26.7886 27.0621 27.1608 27.9078 28.5576 29.3016 31.5991 31.9596 34.4051 34.7397 46.0352 47.6498 48.0887 48.2287 48.7710 48.8630 49.1824 49.1971 50.0500 50.0569 53.3504 54.4749 64.7548 67.7871 68.4922 72.2992 73.6285 73.7992 686.2286 691.1697 692.6954 0.0000000 0 1 2 3 4 5 6 7 8 O H H O H H O H H -0.942288 0.446218 0.442682 -0.849190 0.477868 0.477828 -0.942049 0.442536 0.446395 0 1 2 3 4 5 6 7 8 O H H O H H O H H 8.9423 0.5538 0.5573 8.8492 0.5221 0.5222 8.9420 0.5575 0.5536 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9423 0.4462 0.4427 -0.8492 0.4779 0.4778 -0.9420 0.4425 0.4464 1.5249 0.7858 0.8239 1.7405 0.7551 0.7551 1.5252 0.8240 0.7857 1.5249 0.7858 0.8239 1.7405 0.7551 0.7551 1.5252 0.8240 0.7857 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.7901 0.7217 0.1054 0.7555 0.7554 0.1050 0.7222 0.7899 0 1 0 2 2 3 3 4 3 5 3 7 6 7 6 8 -0.001558454 -228.826302780457 -0.03593 0.01945 -0.01648 0.30822 -0.13347 0.17475 0.00597 -0.00566 0.00031 0.17553 0.44616 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:-2.8201,-.1339,.0008;-2.995,.8099,.0438;-1.8521,-.1941,-.0003;.0582,-.4466,-.0119;.1406,-1.0877,.7038;.1384,-.9835,-.8085;2.7552,.6171,.0235;1.8372,.3054,.0155;2.6761,1.5735,.0631; 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 74.2609506895 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 4.220e-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 0.007 sec Total time needed 0.009 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:-2.8201,-.1339,.0008;-2.995,.8099,.0438;-1.8521,-.1941,-.0003;.0582,-.4466,-.0119;.1406,-1.0877,.7038;.1384,-.9835,-.8085;2.7552,.6171,.0235;1.8372,.3054,.0155;2.6761,1.5735,.0631; 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 707 GEPOL Volume 374.5829 GEPOL Surface-area 340.8236 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.0s) Overall time for CPCM initialization 0.0s -228.83805330 74.26095069 -303.09900399 -462.70011697 159.60111298 -0.04677588 -456.30922165 227.47116835 2.00600905 15.000002659574 15.000002659574 30.000005319148 -15.039252169695 -1.331035541441 -16.370287711137 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 -530.7767 -529.6530 -529.6476 -30.6997 -29.6778 -29.6351 -16.2520 -15.5918 -15.4594 -12.8997 -12.1052 -11.7601 -10.4108 -9.7166 -9.7118 3.3490 4.8442 5.2259 6.1589 8.0393 8.2693 23.0167 23.9471 24.1874 26.5577 26.7527 26.7800 27.0418 27.1500 27.9355 28.5583 29.3115 31.6024 31.8903 34.3893 34.8761 46.0346 47.6426 48.1053 48.2300 48.7541 48.8507 49.1785 49.1935 50.0395 50.0472 53.3187 54.4895 64.7779 67.7306 68.4544 72.3063 73.5967 73.8089 686.2207 691.1561 692.6608 0.0000000 0 1 2 3 4 5 6 7 8 O H H O H H O H H -0.942523 0.446556 0.442624 -0.849182 0.477818 0.477749 -0.942318 0.442498 0.446779 0 1 2 3 4 5 6 7 8 O H H O H H O H H 8.9425 0.5534 0.5574 8.8492 0.5222 0.5223 8.9423 0.5575 0.5532 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9425 0.4466 0.4426 -0.8492 0.4778 0.4777 -0.9423 0.4425 0.4468 1.5249 0.7855 0.8240 1.7405 0.7552 0.7552 1.5251 0.8240 0.7853 1.5249 0.7855 0.8240 1.7405 0.7552 0.7552 1.5251 0.8240 0.7853 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7899 0.7218 0.1054 0.7555 0.7554 0.1049 0.7224 0.7897 0 1 0 2 2 3 3 4 3 5 3 7 6 7 6 8 -0.001558695 -228.826327670441 -0.03427 0.01932 -0.01495 0.29175 -0.13215 0.15960 -0.00620 -0.00574 -0.01194 0.16074 0.40857 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:-2.8192,-.1327,-.0003;-2.993,.8104,.0431;-1.8518,-.1954,.0002;.0583,-.4486,-.0106;.1401,-1.0885,.7054;.1379,-.9814,-.8096;2.7544,.6184,.0191;1.8375,.3036,.0187;2.6744,1.5741,.0637; 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 74.2760848508 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 4.219e-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:-2.8192,-.1327,-.0003;-2.993,.8104,.0431;-1.8518,-.1954,.0002;.0583,-.4486,-.0106;.1401,-1.0885,.7054;.1379,-.9814,-.8096;2.7544,.6184,.0191;1.8375,.3036,.0187;2.6744,1.5741,.0637; 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 708 GEPOL Volume 374.5458 GEPOL Surface-area 340.8361 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.0s) Overall time for CPCM initialization 0.0s -228.83805118 74.27608485 -303.11413603 -462.72775292 159.61361689 -0.04671241 -456.31297980 227.47492862 2.00599241 15.000002756546 15.000002756546 30.000005513093 -15.039846652036 -1.331082483983 -16.370929136019 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 -530.7747 -529.6480 -529.6425 -30.7006 -29.6807 -29.6388 -16.2754 -15.6009 -15.4687 -12.8870 -12.1021 -11.7552 -10.4109 -9.7160 -9.7128 3.3515 4.8490 5.2311 6.1654 8.0434 8.2741 23.0476 23.9531 24.1978 26.5430 26.7534 26.7816 27.0427 27.1536 27.9259 28.5270 29.3098 31.6127 31.8878 34.3991 34.8924 46.0383 47.6542 48.1104 48.2178 48.7587 48.8556 49.1741 49.1879 50.0418 50.0471 53.3242 54.4955 64.7898 67.7395 68.4676 72.3405 73.6172 73.8362 686.2239 691.1629 692.6616 -0.0000000 0 1 2 3 4 5 6 7 8 O H H O H H O H H -0.942479 0.446519 0.442636 -0.849495 0.477939 0.477885 -0.942225 0.442485 0.446737 0 1 2 3 4 5 6 7 8 O H H O H H O H H 8.9425 0.5535 0.5574 8.8495 0.5221 0.5221 8.9422 0.5575 0.5533 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9425 0.4465 0.4426 -0.8495 0.4779 0.4779 -0.9422 0.4425 0.4467 1.5249 0.7855 0.8240 1.7400 0.7551 0.7551 1.5252 0.8240 0.7853 1.5249 0.7855 0.8240 1.7400 0.7551 0.7551 1.5252 0.8240 0.7853 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.7899 0.7218 0.1054 0.7553 0.7552 0.1048 0.7224 0.7897 0 1 0 2 2 3 3 4 3 5 3 7 6 7 6 8 -0.001558901 -228.826334822778 -0.03483 0.01951 -0.01533 0.29012 -0.13301 0.15711 0.00411 -0.00497 -0.00086 0.15786 0.40124 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:-2.8192,-.1327,-.0003;-2.993,.8104,.0431;-1.8518,-.1954,.0002;.0583,-.4486,-.0106;.1401,-1.0885,.7054;.1379,-.9814,-.8096;2.7544,.6184,.0191;1.8375,.3036,.0187;2.6744,1.5741,.0637; 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 74.2760848508 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 4.219e-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 0.007 sec Total time needed 0.009 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:-2.8192,-.1327,-.0003;-2.993,.8104,.0431;-1.8518,-.1954,.0002;.0583,-.4486,-.0106;.1401,-1.0885,.7054;.1379,-.9814,-.8096;2.7544,.6184,.0191;1.8375,.3036,.0187;2.6744,1.5741,.0637; 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 708 GEPOL Volume 374.5458 GEPOL Surface-area 340.8361 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.0s) Overall time for CPCM initialization 0.0s -228.83803267 74.27608485 -303.11411752 -462.72671158 159.61259405 -0.04671294 -456.31169081 227.47365813 2.00599795 15.000002756646 15.000002756646 30.000005513292 -15.039812260516 -1.331081419574 -16.370893680091 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 -530.7697 -529.6475 -529.6387 -30.6986 -29.6796 -29.6376 -16.2740 -15.6001 -15.4678 -12.8851 -12.1010 -11.7542 -10.4091 -9.7157 -9.7111 3.3522 4.8497 5.2318 6.1665 8.0441 8.2749 23.0484 23.9536 24.1984 26.5441 26.7540 26.7825 27.0436 27.1544 27.9265 28.5276 29.3107 31.6145 31.8891 34.4002 34.8937 46.0396 47.6558 48.1116 48.2194 48.7596 48.8566 49.1747 49.1889 50.0420 50.0483 53.3252 54.4966 64.7913 67.7404 68.4685 72.3421 73.6180 73.8372 686.2274 691.1648 692.6645 -0.0000000 0 1 2 3 4 5 6 7 8 O H H O H H O H H -0.942457 0.446503 0.442616 -0.849443 0.477927 0.477872 -0.942234 0.442477 0.446738 0 1 2 3 4 5 6 7 8 O H H O H H O H H 8.9425 0.5535 0.5574 8.8494 0.5221 0.5221 8.9422 0.5575 0.5533 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9425 0.4465 0.4426 -0.8494 0.4779 0.4779 -0.9422 0.4425 0.4467 1.5249 0.7855 0.8241 1.7401 0.7551 0.7551 1.5252 0.8241 0.7853 1.5249 0.7855 0.8241 1.7401 0.7551 0.7551 1.5252 0.8241 0.7853 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7899 0.7218 0.1054 0.7553 0.7552 0.1049 0.7224 0.7897 0 1 0 2 2 3 3 4 3 5 3 7 6 7 6 8 -0.001558901 -228.826316318599 -0.03483 0.01950 -0.01533 0.29012 -0.13295 0.15717 0.00411 -0.00499 -0.00088 0.15792 0.40140