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:-2.4053,.1994,.0172;-2.8028,-.2673,.7609;-2.8173,-.204,-.755;.1412,-1.1171,-.0561;.821,-.4267,-.0303;-.6988,-.632,-.0336;2.2841,.8457,.0323;2.7683,.4862,.7832;2.7839,.5407,-.7327; 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 75.3391743596 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 4.429e-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:-2.4053,.1994,.0172;-2.8028,-.2673,.7609;-2.8173,-.204,-.755;.1412,-1.1171,-.0561;.821,-.4267,-.0303;-.6988,-.632,-.0336;2.2841,.8457,.0323;2.7683,.4862,.7832;2.7839,.5407,-.7327; 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 704 GEPOL Volume 376.5837 GEPOL Surface-area 342.4584 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.0s) Overall time for CPCM initialization 0.0s -228.83877981 75.33917436 -304.17795417 -465.36158448 161.18363031 -0.04688727 -456.30185266 227.46307285 2.00604805 14.999999065563 14.999999065563 29.999998131127 -15.037987195992 -1.331250883661 -16.369238079653 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 -530.3826 -530.3592 -529.2704 -30.3452 -30.3026 -29.2629 -15.9696 -15.9575 -15.3147 -12.6346 -12.4075 -11.6616 -10.1570 -10.1490 -9.4351 3.6387 4.0461 6.2895 6.3045 6.6621 9.2216 23.2542 23.5396 24.3841 25.7237 26.3801 26.7009 27.3558 27.7576 27.8188 29.0109 30.3611 30.9914 31.8606 31.8859 37.8294 46.2023 47.7137 48.0447 48.5847 48.6142 49.0028 49.1984 49.3355 49.4716 50.3273 54.1927 54.3647 65.1464 65.2181 69.7549 72.5895 72.6555 74.4194 686.5943 688.8833 694.2218 -0.0000000 0 1 2 3 4 5 6 7 8 O H H O H H O H H -0.873388 0.466971 0.466982 -0.981786 0.430653 0.433009 -0.874882 0.466241 0.466200 0 1 2 3 4 5 6 7 8 O H H O H H O H H 8.8734 0.5330 0.5330 8.9818 0.5693 0.5670 8.8749 0.5338 0.5338 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8734 0.4670 0.4670 -0.9818 0.4307 0.4330 -0.8749 0.4662 0.4662 1.6648 0.7661 0.7661 1.4777 0.8373 0.8364 1.6603 0.7668 0.7669 1.6648 0.7661 0.7661 1.4777 0.8373 0.8364 1.6603 0.7668 0.7669 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7679 0.7679 0.1187 0.7282 0.7222 0.1134 0.7687 0.7687 0 1 0 2 0 5 3 4 3 5 4 6 6 7 6 8 -0.001542609 -228.826902883773 0.01181 -0.04201 -0.03020 -0.29885 0.22102 -0.07784 0.00472 0.01206 0.01678 0.08516 0.21646 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:-2.4019,.1956,.0156;-2.8046,-.2625,.7603;-2.8218,-.202,-.7537;.143,-1.1176,-.0613;.8227,-.4277,-.0264;-.698,-.6347,-.0302;2.2798,.8401,.0312;2.7682,.4886,.7822;2.7868,.545,-.7317; 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 75.4247018885 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 4.422e-02 Time for diagonalization 0.003 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 0.011 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 47.9982 AuxInfo=1/0/N:1;4;7/rA:9nOHHOHHOHH/rB:s1;s1;;s4;s4;;s7;s7;/rC:-2.4019,.1956,.0156;-2.8046,-.2625,.7603;-2.8218,-.202,-.7537;.143,-1.1176,-.0613;.8227,-.4277,-.0264;-.698,-.6347,-.0302;2.2798,.8401,.0312;2.7682,.4886,.7822;2.7868,.545,-.7317; 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 704 GEPOL Volume 376.1523 GEPOL Surface-area 341.9151 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.0s) Overall time for CPCM initialization 0.0s -228.83879754 75.42470189 -304.26349943 -465.53861989 161.27512045 -0.04690481 -456.31276848 227.47397093 2.00599992 15.000000010407 15.000000010407 30.000000020814 -15.039574156182 -1.331432914850 -16.371007071032 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 -530.3762 -530.3545 -529.2593 -30.3616 -30.3183 -29.2557 -15.9865 -15.9682 -15.3209 -12.6500 -12.4109 -11.6458 -10.1600 -10.1508 -9.4287 3.6515 4.0561 6.3035 6.3139 6.6818 9.2543 23.2535 23.5398 24.3997 25.7187 26.3814 26.6882 27.3609 27.7677 27.8441 29.0086 30.4010 31.0067 31.8728 31.8966 37.8299 46.2091 47.7154 48.0448 48.5751 48.6061 49.0119 49.1714 49.3180 49.4737 50.3354 54.2277 54.4010 65.1859 65.2409 69.8423 72.6442 72.6994 74.4895 686.6109 688.9136 694.2737 -0.0000000 0 1 2 3 4 5 6 7 8 O H H O H H O H H -0.873418 0.467031 0.467028 -0.982729 0.430974 0.433145 -0.874669 0.466357 0.466281 0 1 2 3 4 5 6 7 8 O H H O H H O H H 8.8734 0.5330 0.5330 8.9827 0.5690 0.5669 8.8747 0.5336 0.5337 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8734 0.4670 0.4670 -0.9827 0.4310 0.4331 -0.8747 0.4664 0.4663 1.6648 0.7660 0.7660 1.4767 0.8372 0.8363 1.6610 0.7667 0.7668 1.6648 0.7660 0.7660 1.4767 0.8372 0.8363 1.6610 0.7667 0.7668 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.7678 0.7679 0.1187 0.7274 0.7220 0.1141 0.7686 0.7687 0 1 0 2 0 5 3 4 3 5 4 6 6 7 6 8 -0.001542754 -228.826879995895 0.00956 -0.04124 -0.03168 -0.27426 0.22319 -0.05106 0.02459 0.01271 0.03730 0.07073 0.17978 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:-2.4005,.1942,.0164;-2.8038,-.2616,.7605;-2.8236,-.1993,-.7519;.1454,-1.1176,-.0448;.8261,-.4277,-.0366;-.6966,-.635,-.0414;2.2759,.8371,.0322;2.7655,.4865,.7817;2.7857,.5483,-.7302; 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 75.4937686433 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 4.423e-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 0.007 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:-2.4005,.1942,.0164;-2.8038,-.2616,.7605;-2.8236,-.1993,-.7519;.1454,-1.1176,-.0448;.8261,-.4277,-.0366;-.6966,-.635,-.0414;2.2759,.8371,.0322;2.7655,.4865,.7817;2.7857,.5483,-.7302; 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 701 GEPOL Volume 375.8968 GEPOL Surface-area 341.6617 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.0s) Overall time for CPCM initialization 0.0s -228.83882372 75.49376864 -304.33259237 -465.67349280 161.34090043 -0.04692882 -456.31663430 227.47781058 2.00598306 15.000000398110 15.000000398110 30.000000796220 -15.040382266250 -1.331553891090 -16.371936157340 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 -530.3613 -530.3485 -529.2533 -30.3707 -30.3299 -29.2467 -15.9982 -15.9766 -15.3278 -12.6557 -12.4130 -11.6337 -10.1582 -10.1509 -9.4232 3.6618 4.0670 6.3190 6.3230 6.6970 9.2747 23.2554 23.5433 24.4216 25.7100 26.3868 26.6779 27.3628 27.7728 27.8586 29.0010 30.4410 31.0249 31.8862 31.9082 37.8344 46.2178 47.7149 48.0434 48.5701 48.5991 49.0261 49.1620 49.3126 49.4744 50.3453 54.2470 54.4044 65.2262 65.2636 69.8847 72.6915 72.7455 74.5300 686.6277 688.9405 694.3056 -0.0000000 0 1 2 3 4 5 6 7 8 O H H O H H O H H -0.873283 0.466926 0.466987 -0.983525 0.431333 0.433090 -0.874287 0.466384 0.466375 0 1 2 3 4 5 6 7 8 O H H O H H O H H 8.8733 0.5331 0.5330 8.9835 0.5687 0.5669 8.8743 0.5336 0.5336 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8733 0.4669 0.4670 -0.9835 0.4313 0.4331 -0.8743 0.4664 0.4664 1.6650 0.7661 0.7660 1.4759 0.8372 0.8364 1.6620 0.7666 0.7666 1.6650 0.7661 0.7660 1.4759 0.8372 0.8364 1.6620 0.7666 0.7666 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.7680 0.7679 0.1187 0.7263 0.7220 0.1150 0.7686 0.7686 0 1 0 2 0 5 3 4 3 5 4 6 6 7 6 8 -0.001543579 -228.826874804300 0.00983 -0.03962 -0.02979 -0.26342 0.22439 -0.03903 -0.02110 0.01054 -0.01055 0.05022 0.12764 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:-2.4006,.1949,.0156;-2.8032,-.2613,.7607;-2.8232,-.2,-.7529;.1453,-1.1176,-.051;.8264,-.4284,-.0325;-.6963,-.635,-.0365;2.2756,.8376,.0316;2.7647,.4866,.7818;2.7856,.548,-.731; 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 75.4820376955 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 4.422e-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:-2.4006,.1949,.0156;-2.8032,-.2613,.7607;-2.8232,-.2,-.7529;.1453,-1.1176,-.051;.8264,-.4284,-.0325;-.6963,-.635,-.0365;2.2756,.8376,.0316;2.7647,.4866,.7818;2.7856,.548,-.731; 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 703 GEPOL Volume 375.9660 GEPOL Surface-area 341.7010 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.0s) Overall time for CPCM initialization 0.0s -228.83877724 75.48203770 -304.32081493 -465.65253752 161.33172258 -0.04694637 -456.31361047 227.47483323 2.00599602 15.000000389696 15.000000389696 30.000000779392 -15.040105709155 -1.331522854010 -16.371628563165 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 -530.3609 -530.3495 -529.2522 -30.3621 -30.3226 -29.2475 -15.9906 -15.9722 -15.3286 -12.6515 -12.4100 -11.6338 -10.1553 -10.1492 -9.4234 3.6588 4.0634 6.3139 6.3188 6.6963 9.2751 23.2561 23.5443 24.4194 25.7084 26.3846 26.6783 27.3648 27.7649 27.8538 29.0008 30.4366 31.0209 31.8821 31.9039 37.8391 46.2155 47.7186 48.0478 48.5747 48.6017 49.0263 49.1676 49.3165 49.4735 50.3449 54.2498 54.4096 65.2092 65.2502 69.8871 72.6727 72.7232 74.5322 686.6231 688.9379 694.3094 -0.0000000 0 1 2 3 4 5 6 7 8 O H H O H H O H H -0.873367 0.466976 0.467016 -0.983486 0.431312 0.433059 -0.874356 0.466431 0.466415 0 1 2 3 4 5 6 7 8 O H H O H H O H H 8.8734 0.5330 0.5330 8.9835 0.5687 0.5669 8.8744 0.5336 0.5336 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8734 0.4670 0.4670 -0.9835 0.4313 0.4331 -0.8744 0.4664 0.4664 1.6649 0.7661 0.7660 1.4759 0.8372 0.8365 1.6619 0.7666 0.7666 1.6649 0.7661 0.7660 1.4759 0.8372 0.8365 1.6619 0.7666 0.7666 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7679 0.7679 0.1187 0.7263 0.7220 0.1150 0.7685 0.7686 0 1 0 2 0 5 3 4 3 5 4 6 6 7 6 8 -0.001543613 -228.826825725985 0.01110 -0.03941 -0.02832 -0.26617 0.22421 -0.04196 -0.00229 0.01227 0.00998 0.05159 0.13114 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:-2.3949,.1919,.0134;-2.8026,-.2569,.7613;-2.8303,-.194,-.7538;.1473,-1.1214,-.0459;.8286,-.4318,-.0327;-.6945,-.6393,-.0367;2.2684,.831,.0303;2.7627,.4875,.7816;2.7895,.558,-.7321; 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 75.5430604434 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 4.413e-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:-2.3949,.1919,.0134;-2.8026,-.2569,.7613;-2.8303,-.194,-.7538;.1473,-1.1214,-.0459;.8286,-.4318,-.0327;-.6945,-.6393,-.0367;2.2684,.831,.0303;2.7627,.4875,.7816;2.7895,.558,-.7321; 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 703 GEPOL Volume 375.7880 GEPOL Surface-area 341.3812 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.0s) Overall time for CPCM initialization 0.0s -228.83892191 75.54306044 -304.38198235 -465.79374751 161.41176515 -0.04704807 -456.30751929 227.46859738 2.00602424 15.000001578528 15.000001578528 30.000003157055 -15.039264443529 -1.331541391048 -16.370805834577 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 -530.3686 -530.3593 -529.2376 -30.3535 -30.3156 -29.2347 -15.9824 -15.9658 -15.3265 -12.6636 -12.4051 -11.6148 -10.1540 -10.1480 -9.4142 3.6588 4.0557 6.3036 6.3080 6.7111 9.3073 23.2483 23.5384 24.4187 25.6911 26.3706 26.6630 27.3671 27.7476 27.8710 29.0066 30.4741 31.0207 31.8693 31.8968 37.8184 46.2077 47.7343 48.0644 48.5783 48.6029 49.0340 49.1427 49.3043 49.4816 50.3544 54.2823 54.4639 65.1763 65.2105 69.9835 72.6291 72.6795 74.6038 686.6126 688.9480 694.3687 0.0000000 0 1 2 3 4 5 6 7 8 O H H O H H O H H -0.873330 0.467031 0.467079 -0.984533 0.431599 0.433052 -0.874074 0.466595 0.466581 0 1 2 3 4 5 6 7 8 O H H O H H O H H 8.8733 0.5330 0.5329 8.9845 0.5684 0.5669 8.8741 0.5334 0.5334 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8733 0.4670 0.4671 -0.9845 0.4316 0.4331 -0.8741 0.4666 0.4666 1.6650 0.7660 0.7660 1.4749 0.8372 0.8366 1.6627 0.7664 0.7665 1.6650 0.7660 0.7660 1.4749 0.8372 0.8366 1.6627 0.7664 0.7665 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.7678 0.7679 0.1189 0.7253 0.7219 0.1160 0.7683 0.7684 0 1 0 2 0 5 3 4 3 5 4 6 6 7 6 8 -0.001543660 -228.826892523504 0.00979 -0.03810 -0.02831 -0.23257 0.22859 -0.00398 -0.00678 0.01071 0.00393 0.02886 0.07336 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:-2.3969,.1943,.0145;-2.8016,-.2589,.7605;-2.8259,-.1953,-.7535;.1474,-1.1206,-.0478;.8285,-.4309,-.0315;-.6946,-.6384,-.0364;2.2703,.8345,.0305;2.7614,.4864,.7811;2.7857,.5539,-.7318; 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 75.5254286658 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 4.420e-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:-2.3969,.1943,.0145;-2.8016,-.2589,.7605;-2.8259,-.1953,-.7535;.1474,-1.1206,-.0478;.8285,-.4309,-.0315;-.6946,-.6384,-.0364;2.2703,.8345,.0305;2.7614,.4864,.7811;2.7857,.5539,-.7318; 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 702 GEPOL Volume 375.8359 GEPOL Surface-area 341.5012 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.0s) Overall time for CPCM initialization 0.0s -228.83888411 75.52542867 -304.36431277 -465.74781744 161.38350467 -0.04698911 -456.31366151 227.47477740 2.00599674 15.000001043883 15.000001043883 30.000002087766 -15.039931533246 -1.331550475677 -16.371482008923 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 -530.3701 -530.3598 -529.2469 -30.3646 -30.3269 -29.2400 -15.9932 -15.9777 -15.3270 -12.6594 -12.4106 -11.6262 -10.1578 -10.1523 -9.4185 3.6583 4.0600 6.3101 6.3147 6.7046 9.2900 23.2532 23.5426 24.4200 25.6968 26.3769 26.6676 27.3669 27.7544 27.8581 29.0032 30.4594 31.0178 31.8764 31.9006 37.8329 46.2109 47.7213 48.0516 48.5720 48.5959 49.0306 49.1547 49.3086 49.4781 50.3504 54.2665 54.4307 65.1996 65.2360 69.9305 72.6618 72.7122 74.5636 686.6152 688.9404 694.3383 0.0000000 0 1 2 3 4 5 6 7 8 O H H O H H O H H -0.873464 0.467024 0.467041 -0.984057 0.431533 0.433016 -0.874242 0.466604 0.466546 0 1 2 3 4 5 6 7 8 O H H O H H O H H 8.8735 0.5330 0.5330 8.9841 0.5685 0.5670 8.8742 0.5334 0.5335 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8735 0.4670 0.4670 -0.9841 0.4315 0.4330 -0.8742 0.4666 0.4665 1.6648 0.7660 0.7660 1.4753 0.8371 0.8365 1.6624 0.7664 0.7665 1.6648 0.7660 0.7660 1.4753 0.8371 0.8365 1.6624 0.7664 0.7665 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.7678 0.7679 0.1186 0.7256 0.7221 0.1157 0.7683 0.7684 0 1 0 2 0 5 3 4 3 5 4 6 6 7 6 8 -0.001544053 -228.826893253468 0.01001 -0.03803 -0.02802 -0.24935 0.22653 -0.02282 -0.00493 0.01096 0.00602 0.03664 0.09312 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:-2.3969,.1943,.0145;-2.8016,-.2589,.7605;-2.8259,-.1953,-.7535;.1474,-1.1206,-.0478;.8285,-.4309,-.0315;-.6946,-.6384,-.0364;2.2703,.8345,.0305;2.7614,.4864,.7811;2.7857,.5539,-.7318; 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 75.5254286658 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 4.420e-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:-2.3969,.1943,.0145;-2.8016,-.2589,.7605;-2.8259,-.1953,-.7535;.1474,-1.1206,-.0478;.8285,-.4309,-.0315;-.6946,-.6384,-.0364;2.2703,.8345,.0305;2.7614,.4864,.7811;2.7857,.5539,-.7318; 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 702 GEPOL Volume 375.8359 GEPOL Surface-area 341.5012 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.0s) Overall time for CPCM initialization 0.0s -228.83886824 75.52542867 -304.36429690 -465.74688592 161.38258902 -0.04698939 -456.31262495 227.47375672 2.00600118 15.000001044078 15.000001044078 30.000002088156 -15.039902357506 -1.331549373930 -16.371451731437 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 -530.3652 -530.3551 -529.2465 -30.3622 -30.3245 -29.2399 -15.9912 -15.9759 -15.3266 -12.6578 -12.4089 -11.6257 -10.1559 -10.1504 -9.4186 3.6593 4.0610 6.3111 6.3157 6.7049 9.2905 23.2541 23.5437 24.4205 25.6982 26.3787 26.6682 27.3671 27.7554 27.8594 29.0038 30.4608 31.0189 31.8782 31.9023 37.8336 46.2124 47.7231 48.0532 48.5737 48.5975 49.0309 49.1565 49.3100 49.4781 50.3503 54.2670 54.4322 65.2012 65.2376 69.9309 72.6634 72.7139 74.5639 686.6187 688.9447 694.3393 0.0000000 0 1 2 3 4 5 6 7 8 O H H O H H O H H -0.873406 0.466997 0.467018 -0.984061 0.431527 0.433007 -0.874190 0.466578 0.466529 0 1 2 3 4 5 6 7 8 O H H O H H O H H 8.8734 0.5330 0.5330 8.9841 0.5685 0.5670 8.8742 0.5334 0.5335 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8734 0.4670 0.4670 -0.9841 0.4315 0.4330 -0.8742 0.4666 0.4665 1.6648 0.7661 0.7660 1.4753 0.8372 0.8365 1.6625 0.7665 0.7665 1.6648 0.7661 0.7660 1.4753 0.8372 0.8365 1.6625 0.7665 0.7665 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7679 0.7679 0.1186 0.7256 0.7221 0.1157 0.7683 0.7685 0 1 0 2 0 5 3 4 3 5 4 6 6 7 6 8 -0.001544053 -228.826877382777 0.01001 -0.03801 -0.02800 -0.24935 0.22649 -0.02285 -0.00493 0.01088 0.00595 0.03663 0.09311