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:-1.5404,.7135,.1247;-.6339,1.0563,.1338;-1.8844,.976,-.7346;.1563,-1.6724,-.1367;.1781,-2.0423,.7493;-.5952,-1.0606,-.1154;1.4149,.9524,.1636;1.2347,.0035,.0693;1.7446,1.2118,-.7039; 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 82.4031885714 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 4.816e-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 0.009 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:-1.5404,.7135,.1247;-.6339,1.0563,.1338;-1.8844,.976,-.7346;.1563,-1.6724,-.1367;.1781,-2.0423,.7493;-.5952,-1.0606,-.1154;1.4149,.9524,.1636;1.2347,.0035,.0693;1.7446,1.2118,-.7039; 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 684 GEPOL Volume 372.6526 GEPOL Surface-area 325.6651 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.0s) Overall time for CPCM initialization 0.0s -228.84365855 82.40318857 -311.24684712 -478.98445612 167.73760900 -0.03511636 -456.28756263 227.44390408 2.00615428 15.000005721051 15.000005721051 30.000011442102 -15.032266712480 -1.332049619379 -16.364316331859 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 -530.1141 -530.0989 -530.0679 -30.2991 -29.9363 -29.8929 -16.1039 -15.6773 -15.5934 -12.4658 -12.3462 -12.0420 -10.2047 -9.9491 -9.9227 3.4273 5.0239 5.0585 7.3560 7.6500 7.7798 23.0081 24.0011 24.2084 25.8435 26.2771 26.9167 27.2701 28.1566 28.2415 28.2682 31.2621 31.4183 33.1477 34.4214 34.6346 47.3472 47.5059 48.0202 48.6248 48.6395 48.7916 49.4334 49.4933 49.6653 51.2722 51.3664 55.2924 66.2977 66.5193 66.8741 72.6960 73.1456 73.2059 688.1626 688.3278 693.3412 -0.0000000 0 1 2 3 4 5 6 7 8 O H H O H H O H H -0.902317 0.444539 0.459253 -0.901766 0.459125 0.445425 -0.906056 0.444249 0.457549 0 1 2 3 4 5 6 7 8 O H H O H H O H H 8.9023 0.5555 0.5407 8.9018 0.5409 0.5546 8.9061 0.5558 0.5425 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9023 0.4445 0.4593 -0.9018 0.4591 0.4454 -0.9061 0.4442 0.4575 1.6183 0.8196 0.7741 1.6219 0.7736 0.8198 1.6119 0.8215 0.7755 1.6183 0.8196 0.7741 1.6219 0.7736 0.8198 1.6119 0.8215 0.7755 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7206 0.7770 0.1030 0.7771 0.7178 0.1076 0.7151 0.7788 0 1 0 2 0 5 3 4 3 5 3 7 6 7 6 8 -0.001937470 -228.828753586385 -0.01462 -0.01482 -0.02945 0.13129 -0.00722 0.12406 -0.75308 -0.01522 -0.76830 0.77881 1.97959 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:-1.5381,.7194,.124;-.6305,1.0592,.1411;-1.8675,.9678,-.7448;.1511,-1.6743,-.1403;.1841,-2.0403,.7485;-.5947,-1.055,-.1093;1.4253,.9444,.1703;1.2276,-.0002,.0664;1.7175,1.2169,-.7057; 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 82.3834615401 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 4.799e-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:-1.5381,.7194,.124;-.6305,1.0592,.1411;-1.8675,.9678,-.7448;.1511,-1.6743,-.1403;.1841,-2.0403,.7485;-.5947,-1.055,-.1093;1.4253,.9444,.1703;1.2276,-.0002,.0664;1.7175,1.2169,-.7057; 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 690 GEPOL Volume 372.7524 GEPOL Surface-area 325.8108 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.0s) Overall time for CPCM initialization 0.0s -228.84372130 82.38346154 -311.22718284 -478.92220099 167.69501815 -0.03555924 -456.28639266 227.44267137 2.00616001 15.000004385774 15.000004385774 30.000008771548 -15.031883416217 -1.331998564728 -16.363881980946 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 -530.1230 -530.1191 -530.0676 -30.3030 -29.9408 -29.8953 -16.0964 -15.6770 -15.6066 -12.4696 -12.3329 -12.0667 -10.2031 -9.9588 -9.9283 3.4135 5.0132 5.0748 7.3371 7.6386 7.7974 22.9946 23.9741 24.2421 25.8428 26.2801 26.9040 27.2658 28.1484 28.2296 28.2660 31.2371 31.3815 33.1868 34.4907 34.6846 47.3549 47.5033 48.0138 48.6300 48.6417 48.7920 49.4574 49.5160 49.6767 51.2315 51.2810 55.3206 66.3175 66.5023 66.8594 72.6272 73.1530 73.2055 688.1334 688.3529 693.3627 -0.0000000 0 1 2 3 4 5 6 7 8 O H H O H H O H H -0.901441 0.444220 0.459464 -0.901773 0.459304 0.445386 -0.906348 0.443765 0.457423 0 1 2 3 4 5 6 7 8 O H H O H H O H H 8.9014 0.5558 0.5405 8.9018 0.5407 0.5546 8.9063 0.5562 0.5426 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9014 0.4442 0.4595 -0.9018 0.4593 0.4454 -0.9063 0.4438 0.4574 1.6196 0.8198 0.7738 1.6222 0.7735 0.8200 1.6112 0.8223 0.7756 1.6196 0.8198 0.7738 1.6222 0.7735 0.8200 1.6112 0.8223 0.7756 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.7213 0.7768 0.1036 0.7770 0.7171 0.1086 0.7147 0.7789 0 1 0 2 0 5 3 4 3 5 3 7 6 7 6 8 -0.001942302 -228.828834845165 -0.03328 -0.01871 -0.05199 0.14096 -0.00770 0.13326 -0.75905 -0.01620 -0.77524 0.78833 2.00377 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:-1.5339,.721,.1226;-.6287,1.0663,.1555;-1.8465,.9604,-.755;.1484,-1.6696,-.1428;.1895,-2.0364,.7462;-.6009,-1.0542,-.1059;1.4217,.939,.1705;1.2305,-.0067,.0675;1.6946,1.2182,-.7085; 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 82.5323677301 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 4.785e-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 0.008 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:-1.5339,.721,.1226;-.6287,1.0663,.1555;-1.8465,.9604,-.755;.1484,-1.6696,-.1428;.1895,-2.0364,.7462;-.6009,-1.0542,-.1059;1.4217,.939,.1705;1.2305,-.0067,.0675;1.6946,1.2182,-.7085; 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 688 GEPOL Volume 372.5236 GEPOL Surface-area 325.5998 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.0s) Overall time for CPCM initialization 0.0s -228.84388666 82.53236773 -311.37625439 -479.22049760 167.84424322 -0.03543939 -456.28611373 227.44222707 2.00616271 15.000002153610 15.000002153610 30.000004307221 -15.031936470838 -1.332128555693 -16.364065026530 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 -530.1198 -530.1149 -530.0518 -30.3020 -29.9336 -29.8895 -16.0785 -15.6763 -15.6171 -12.4700 -12.3298 -12.0628 -10.2106 -9.9482 -9.9129 3.4222 5.0105 5.0936 7.3526 7.6356 7.8065 22.9799 23.9810 24.2480 25.7987 26.2708 26.9081 27.2747 28.1591 28.2251 28.2776 31.2980 31.4476 33.1452 34.5237 34.7001 47.3808 47.5179 48.0303 48.6407 48.6506 48.7984 49.4550 49.5109 49.6776 51.1641 51.2464 55.3324 66.2489 66.5067 66.9074 72.6479 73.0804 73.2468 688.1316 688.3644 693.4026 0.0000000 0 1 2 3 4 5 6 7 8 O H H O H H O H H -0.901364 0.444478 0.459321 -0.901976 0.459206 0.445575 -0.906472 0.443987 0.457244 0 1 2 3 4 5 6 7 8 O H H O H H O H H 8.9014 0.5555 0.5407 8.9020 0.5408 0.5544 8.9065 0.5560 0.5428 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9014 0.4445 0.4593 -0.9020 0.4592 0.4456 -0.9065 0.4440 0.4572 1.6203 0.8197 0.7739 1.6224 0.7736 0.8199 1.6115 0.8224 0.7758 1.6203 0.8197 0.7739 1.6224 0.7736 0.8199 1.6115 0.8224 0.7758 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.7209 0.7768 0.1043 0.7770 0.7165 0.1093 0.7141 0.7789 0 1 0 2 0 5 3 4 3 5 3 7 6 7 6 8 -0.001949286 -228.828875133673 -0.02807 -0.01838 -0.04645 0.13890 -0.00791 0.13100 -0.74996 -0.01679 -0.76675 0.77924 1.98068 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:-1.5256,.7331,.1221;-.6168,1.0657,.1998;-1.7721,.9352,-.791;.136,-1.6594,-.1504;.2035,-2.0223,.7399;-.6109,-1.0405,-.0924;1.4218,.9207,.1765;1.2241,-.0228,.0637;1.6144,1.2283,-.7182; 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 82.8241458283 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 4.731e-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 0.008 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:-1.5256,.7331,.1221;-.6168,1.0657,.1998;-1.7721,.9352,-.791;.136,-1.6594,-.1504;.2035,-2.0223,.7399;-.6109,-1.0405,-.0924;1.4218,.9207,.1765;1.2241,-.0228,.0637;1.6144,1.2283,-.7182; 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 372.1408 GEPOL Surface-area 324.8698 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.0s) Overall time for CPCM initialization 0.0s -228.84430417 82.82414583 -311.66845000 -479.76690583 168.09845583 -0.03605354 -456.25989820 227.41559403 2.00628238 14.999999809920 14.999999809920 29.999999619841 -15.028572674785 -1.332168873551 -16.360741548336 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 -530.1206 -530.1174 -530.0478 -30.2936 -29.9021 -29.8587 -16.0158 -15.6677 -15.6075 -12.4672 -12.3106 -12.0940 -10.2091 -9.9387 -9.8936 3.4001 4.9934 5.1162 7.3245 7.6389 7.8432 22.9021 23.9275 24.3156 25.7050 26.2423 26.8926 27.2485 28.1135 28.2034 28.3872 31.3589 31.5847 33.0934 34.6682 34.7931 47.4401 47.5194 48.0560 48.6687 48.6759 48.8173 49.5104 49.5346 49.6958 50.9553 51.1849 55.4057 66.1032 66.5147 66.8998 72.5470 72.9858 73.1497 688.1321 688.3960 693.5551 0.0000000 0 1 2 3 4 5 6 7 8 O H H O H H O H H -0.900295 0.444248 0.458933 -0.901750 0.459257 0.445316 -0.906686 0.444089 0.456886 0 1 2 3 4 5 6 7 8 O H H O H H O H H 8.9003 0.5558 0.5411 8.9018 0.5407 0.5547 8.9067 0.5559 0.5431 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9003 0.4442 0.4589 -0.9018 0.4593 0.4453 -0.9067 0.4441 0.4569 1.6229 0.8206 0.7742 1.6239 0.7735 0.8206 1.6125 0.8231 0.7761 1.6229 0.8206 0.7742 1.6239 0.7735 0.8206 1.6125 0.8231 0.7761 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.7195 0.7769 0.1069 0.1016 0.7767 0.7145 0.1122 0.7118 0.7789 0 1 0 2 0 5 1 6 3 4 3 5 3 7 6 7 6 8 -0.001973650 -228.828902413072 -0.01857 -0.01942 -0.03799 0.12886 -0.01024 0.11862 -0.74445 -0.01510 -0.75955 0.76969 1.95641 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:-1.5262,.7289,.1214;-.617,1.06,.1875;-1.7879,.9445,-.7798;.1392,-1.6634,-.1473;.1985,-2.0254,.7425;-.6057,-1.0426,-.0962;1.42,.9267,.1741;1.2196,-.0167,.0624;1.634,1.2261,-.7145; 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 82.8173872760 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 4.732e-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:-1.5262,.7289,.1214;-.617,1.06,.1875;-1.7879,.9445,-.7798;.1392,-1.6634,-.1473;.1985,-2.0254,.7425;-.6057,-1.0426,-.0962;1.42,.9267,.1741;1.2196,-.0167,.0624;1.634,1.2261,-.7145; 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 371.8045 GEPOL Surface-area 324.4006 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.0s) Overall time for CPCM initialization 0.0s -228.84428439 82.81738728 -311.66167167 -479.74501705 168.08334538 -0.03588899 -456.28019383 227.43590944 2.00619240 14.999998775350 14.999998775350 29.999997550700 -15.031225116818 -1.332335822882 -16.363560939699 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 -530.1192 -530.1096 -530.0490 -30.3147 -29.9281 -29.8853 -16.0577 -15.6795 -15.6225 -12.4737 -12.3258 -12.0957 -10.2099 -9.9485 -9.9091 3.4170 5.0131 5.1349 7.3554 7.6563 7.8466 22.9206 23.9414 24.3200 25.7406 26.2558 26.9029 27.2751 28.1359 28.2083 28.3973 31.3610 31.5544 33.1550 34.6548 34.7780 47.4176 47.5103 48.0355 48.6490 48.6519 48.8004 49.4970 49.5255 49.6837 51.0384 51.2197 55.4107 66.2499 66.5457 66.9627 72.6172 73.0901 73.2227 688.1634 688.4128 693.5623 0.0000000 0 1 2 3 4 5 6 7 8 O H H O H H O H H -0.900668 0.444222 0.458902 -0.901747 0.459313 0.445343 -0.906445 0.443981 0.457098 0 1 2 3 4 5 6 7 8 O H H O H H O H H 8.9007 0.5558 0.5411 8.9017 0.5407 0.5547 8.9064 0.5560 0.5429 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9007 0.4442 0.4589 -0.9017 0.4593 0.4453 -0.9064 0.4440 0.4571 1.6223 0.8207 0.7741 1.6237 0.7734 0.8206 1.6129 0.8231 0.7759 1.6223 0.8207 0.7741 1.6237 0.7734 0.8206 1.6129 0.8231 0.7759 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.7193 0.7771 0.1066 0.1020 0.7768 0.7148 0.1119 0.7121 0.7788 0 1 0 2 0 5 1 6 3 4 3 5 3 7 6 7 6 8 -0.001969353 -228.828945274540 -0.02050 -0.01762 -0.03811 0.13448 -0.00927 0.12521 -0.74452 -0.01630 -0.76082 0.77199 1.96225 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:-1.5244,.7319,.1202;-.6138,1.0576,.1947;-1.7722,.9429,-.7848;.1377,-1.664,-.1461;.1981,-2.0246,.7435;-.6077,-1.0444,-.0959;1.4233,.9244,.1758;1.2175,-.0176,.0581;1.6161,1.2319,-.7155; 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 82.8324959518 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 4.729e-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:-1.5244,.7319,.1202;-.6138,1.0576,.1947;-1.7722,.9429,-.7848;.1377,-1.664,-.1461;.1981,-2.0246,.7435;-.6077,-1.0444,-.0959;1.4233,.9244,.1758;1.2175,-.0176,.0581;1.6161,1.2319,-.7155; 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 371.7740 GEPOL Surface-area 324.4349 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.0s) Overall time for CPCM initialization 0.0s -228.84429360 82.83249595 -311.67678955 -479.76784200 168.09105245 -0.03611754 -456.28933452 227.44504092 2.00615205 14.999999190687 14.999999190687 29.999998381374 -15.031959241490 -1.332368423931 -16.364327665421 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 -530.1298 -530.1282 -530.0632 -30.3254 -29.9426 -29.8885 -16.0560 -15.6914 -15.6239 -12.4814 -12.3295 -12.1124 -10.2152 -9.9551 -9.9157 3.4101 5.0150 5.1473 7.3484 7.6493 7.8478 22.9115 23.9203 24.3301 25.7358 26.2551 26.9023 27.2894 28.1200 28.1923 28.4082 31.3442 31.5642 33.1628 34.6883 34.8063 47.4237 47.4967 48.0285 48.6425 48.6504 48.7981 49.4909 49.5308 49.6834 50.9847 51.2134 55.4127 66.2675 66.5388 66.9461 72.6126 73.1064 73.2080 688.1547 688.4031 693.5543 -0.0000000 0 1 2 3 4 5 6 7 8 O H H O H H O H H -0.901069 0.444070 0.459081 -0.901667 0.459496 0.445506 -0.906607 0.444003 0.457188 0 1 2 3 4 5 6 7 8 O H H O H H O H H 8.9011 0.5559 0.5409 8.9017 0.5405 0.5545 8.9066 0.5560 0.5428 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9011 0.4441 0.4591 -0.9017 0.4595 0.4455 -0.9066 0.4440 0.4572 1.6218 0.8210 0.7739 1.6240 0.7733 0.8203 1.6129 0.8231 0.7758 1.6218 0.8210 0.7739 1.6240 0.7733 0.8203 1.6129 0.8231 0.7758 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.7193 0.7769 0.1061 0.1023 0.7766 0.7150 0.1120 0.7119 0.7787 0 1 0 2 0 5 1 6 3 4 3 5 3 7 6 7 6 8 -0.001972712 -228.828960543770 -0.02912 -0.01757 -0.04669 0.13427 -0.01066 0.12361 -0.74898 -0.01632 -0.76531 0.77663 1.97403 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:-1.5244,.7319,.1202;-.6138,1.0576,.1947;-1.7722,.9429,-.7848;.1377,-1.664,-.1461;.1981,-2.0246,.7435;-.6077,-1.0444,-.0959;1.4233,.9244,.1758;1.2175,-.0176,.0581;1.6161,1.2319,-.7155; 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 82.8324959518 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 4.729e-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 0.005 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:-1.5244,.7319,.1202;-.6138,1.0576,.1947;-1.7722,.9429,-.7848;.1377,-1.664,-.1461;.1981,-2.0246,.7435;-.6077,-1.0444,-.0959;1.4233,.9244,.1758;1.2175,-.0176,.0581;1.6161,1.2319,-.7155; 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 371.7740 GEPOL Surface-area 324.4349 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.0s) Overall time for CPCM initialization 0.0s -228.84426294 82.83249595 -311.67675889 -479.76607544 168.08931655 -0.03611646 -456.28735169 227.44308875 2.00616055 14.999999190457 14.999999190457 29.999998380913 -15.031902174443 -1.332366463210 -16.364268637652 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 -530.1211 -530.1174 -530.0657 -30.3227 -29.9385 -29.8884 -16.0541 -15.6886 -15.6229 -12.4789 -12.3282 -12.1106 -10.2129 -9.9516 -9.9150 3.4115 5.0164 5.1476 7.3495 7.6510 7.8480 22.9124 23.9210 24.3312 25.7382 26.2571 26.9033 27.2916 28.1212 28.1935 28.4097 31.3456 31.5662 33.1644 34.6903 34.8076 47.4256 47.4987 48.0302 48.6448 48.6516 48.7995 49.4934 49.5325 49.6841 50.9862 51.2152 55.4145 66.2701 66.5412 66.9459 72.6144 73.1091 73.2081 688.1607 688.4072 693.5590 -0.0000000 0 1 2 3 4 5 6 7 8 O H H O H H O H H -0.900936 0.444024 0.459012 -0.901561 0.459462 0.445451 -0.906644 0.443996 0.457195 0 1 2 3 4 5 6 7 8 O H H O H H O H H 8.9009 0.5560 0.5410 8.9016 0.5405 0.5545 8.9066 0.5560 0.5428 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9009 0.4440 0.4590 -0.9016 0.4595 0.4455 -0.9066 0.4440 0.4572 1.6219 0.8210 0.7740 1.6241 0.7733 0.8204 1.6129 0.8231 0.7758 1.6219 0.8210 0.7740 1.6241 0.7733 0.8204 1.6128 0.8231 0.7758 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7194 0.7770 0.1061 0.1023 0.7766 0.7150 0.1121 0.7118 0.7787 0 1 0 2 0 5 1 6 3 4 3 5 3 7 6 7 6 8 -0.001972712 -228.828929889674 -0.02912 -0.01756 -0.04668 0.13427 -0.01070 0.12356 -0.74898 -0.01624 -0.76522 0.77653 1.97379