Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 O H H H O H O H H H O H 1 2 2 2 1 2 1 2 2 2 1 2 63.9976 AuxInfo=1/0/N:1;11;5;7/rA:12nOHHHOHOHHHOH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;/rC:1.9022,.05,-.0419;1.2647,.7978,.0091;2.3763,.1637,-.8669;.1634,-2.3758,.8671;-1.9021,-.0501,-.0419;-1.2645,-.7979,.0087;-.0501,1.902,.0419;-.1642,2.3769,.8664;-2.3765,-.1636,-.8668;-.7978,1.2644,-.0089;.0501,-1.902,.0419;.7979,-1.2645,-.009; 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 284 RIJ-ON(X) (HFX calculated with O(N)) on functions 284 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 40 Dim 76 ENuc 143.8586230959 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.455e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.014 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 2 cpcm smd true smdsolvent "WATER" 63.9976 AuxInfo=1/0/N:1;11;5;7/rA:12nOHHHOHOHHHOH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;/rC:1.9022,.05,-.0419;1.2647,.7978,.0091;2.3763,.1637,-.8669;.1634,-2.3758,.8671;-1.9021,-.0501,-.0419;-1.2645,-.7979,.0087;-.0501,1.902,.0419;-.1642,2.3769,.8664;-2.3765,-.1636,-.8668;-.7978,1.2644,-.0089;.0501,-1.902,.0419;.7979,-1.2645,-.009; 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 904 GEPOL Volume 473.9875 GEPOL Surface-area 400.1068 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -305.13926367 143.85862310 -448.99788677 -706.94606973 257.94818297 -0.03540612 -608.43881508 303.29955141 2.00606566 20.000020604672 20.000020604672 40.000041209345 -20.055757170451 -1.785467943240 -21.841225113691 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -529.9806 -529.9796 -529.9795 -529.9768 -30.4058 -29.9470 -29.9468 -29.4976 -16.2401 -15.8960 -15.8958 -15.6681 -13.1779 -12.2027 -12.2025 -11.3503 -9.9794 -9.9675 -9.9673 -9.8844 3.5997 4.8758 4.8759 5.5912 7.9737 9.0554 9.0557 9.7896 22.7420 23.7618 23.8858 23.8864 25.1836 25.7302 25.9905 25.9905 27.2619 28.1720 28.1727 29.1079 31.5870 32.0606 32.0614 33.4113 33.7758 33.7762 34.1856 37.7990 46.0947 48.2051 48.5232 48.5235 48.6067 48.7016 48.7018 48.7762 49.1873 49.1877 49.3287 49.6136 51.4116 53.9174 53.9284 53.9292 68.4990 69.4843 69.4913 69.4920 74.0563 75.1512 75.1522 75.6804 686.4633 693.3264 693.3277 696.0657 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 O H H H O H O H H H O H -0.919285 0.460267 0.459046 0.459041 -0.919315 0.460270 -0.919327 0.459034 0.459034 0.460257 -0.919291 0.460268 0 1 2 3 4 5 6 7 8 9 10 11 O H H H O H O H H H O H 8.9193 0.5397 0.5410 0.5410 8.9193 0.5397 8.9193 0.5410 0.5410 0.5397 8.9193 0.5397 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 -0.9193 0.4603 0.4590 0.4590 -0.9193 0.4603 -0.9193 0.4590 0.4590 0.4603 -0.9193 0.4603 1.6196 0.8154 0.7740 0.7740 1.6196 0.8154 1.6195 0.7740 0.7740 0.8154 1.6196 0.8154 1.6196 0.8154 0.7740 0.7740 1.6196 0.8154 1.6195 0.7740 0.7740 0.8154 1.6196 0.8154 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6530 0.7746 0.1613 0.1613 0.7746 0.6530 0.7746 0.1614 0.1614 0.7746 0.6530 0.6530 0 1 0 2 0 11 1 6 3 10 4 5 4 8 4 9 5 10 6 7 6 9 10 11 -0.003111168 -305.113465895163 -0.00066 0.00014 -0.00052 0.00095 -0.00013 0.00082 -0.00024 -0.00001 -0.00025 0.00100 0.00255 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 O H H H O H O H H H O H 1 2 2 2 1 2 1 2 2 2 1 2 63.9976 AuxInfo=1/0/N:1;11;5;7/rA:12nOHHHOHOHHHOH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;/rC:1.9145,.0632,-.015;1.2581,.798,.0118;2.3594,.15,-.8639;.1497,-2.3589,.8641;-1.9145,-.0633,-.0151;-1.258,-.798,.0116;-.0633,1.9144,.015;-.1504,2.3598,.8636;-2.3594,-.1499,-.8639;-.798,1.2579,-.0117;.0632,-1.9143,.0151;.798,-1.2579,-.0117; 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 284 RIJ-ON(X) (HFX calculated with O(N)) on functions 284 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 40 Dim 76 ENuc 143.3071868215 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.541e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.095 sec Total time needed 0.111 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 2 cpcm smd true smdsolvent "WATER" 63.9976 AuxInfo=1/0/N:1;11;5;7/rA:12nOHHHOHOHHHOH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;/rC:1.9145,.0632,-.015;1.2581,.798,.0118;2.3594,.15,-.8639;.1497,-2.3589,.8641;-1.9145,-.0633,-.0151;-1.258,-.798,.0116;-.0633,1.9144,.015;-.1504,2.3598,.8636;-2.3594,-.1499,-.8639;-.798,1.2579,-.0117;.0632,-1.9143,.0151;.798,-1.2579,-.0117; 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 912 GEPOL Volume 477.8019 GEPOL Surface-area 404.0920 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -305.13987768 143.30718682 -448.44706450 -705.77150586 257.32444136 -0.03667057 -608.39510482 303.25522714 2.00621473 20.000013658966 20.000013658966 40.000027317933 -20.048652415638 -1.784522685440 -21.833175101078 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.0143 -530.0133 -530.0132 -530.0104 -30.3827 -29.9316 -29.9314 -29.4899 -16.1334 -15.8223 -15.8221 -15.6437 -13.1353 -12.2373 -12.2372 -11.4702 -9.9711 -9.9710 -9.9644 -9.8803 3.5439 4.8359 4.8359 5.5592 7.8593 8.9840 8.9842 9.6810 22.6945 23.8366 23.8860 23.8865 25.2280 25.7464 26.0104 26.0105 27.2785 28.1975 28.1979 29.2646 31.4780 31.8659 31.8662 33.4322 33.8537 33.9195 33.9200 38.0077 46.0394 48.1778 48.4722 48.4724 48.6363 48.7145 48.7149 48.7151 49.2150 49.2152 49.3094 49.5889 51.1888 53.9137 53.9142 53.9760 68.3138 69.1462 69.2456 69.2463 74.1354 74.9342 74.9352 75.1346 686.3710 693.3192 693.3201 696.0126 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 O H H H O H O H H H O H -0.917629 0.458887 0.458763 0.458761 -0.917654 0.458890 -0.917660 0.458753 0.458755 0.458881 -0.917635 0.458888 0 1 2 3 4 5 6 7 8 9 10 11 O H H H O H O H H H O H 8.9176 0.5411 0.5412 0.5412 8.9177 0.5411 8.9177 0.5412 0.5412 0.5411 8.9176 0.5411 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 -0.9176 0.4589 0.4588 0.4588 -0.9177 0.4589 -0.9177 0.4588 0.4588 0.4589 -0.9176 0.4589 1.6220 0.8167 0.7740 0.7740 1.6219 0.8167 1.6219 0.7741 0.7740 0.8167 1.6220 0.8167 1.6220 0.8167 0.7740 0.7740 1.6219 0.8167 1.6219 0.7741 0.7740 0.8167 1.6220 0.8167 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6546 0.7752 0.1612 0.1612 0.7752 0.6546 0.7752 0.1612 0.1613 0.7752 0.6546 0.6546 0 1 0 2 0 11 1 6 3 10 4 5 4 8 4 9 5 10 6 7 6 9 10 11 -0.003116219 -305.114182141096 -0.00051 0.00011 -0.00040 0.00075 -0.00011 0.00064 -0.00008 -0.00001 -0.00009 0.00076 0.00192 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 O H H H O H O H H H O H 1 2 2 2 1 2 1 2 2 2 1 2 63.9976 AuxInfo=1/0/N:1;11;5;7/rA:12nOHHHOHOHHHOH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;/rC:1.9278,.085,.0238;1.2546,.8069,.0134;2.328,.1249,-.8572;.1247,-2.3277,.8574;-1.9279,-.0849,.0237;-1.2546,-.8068,.0134;-.085,1.9279,-.0239;-.1251,2.3283,.857;-2.328,-.1249,-.8573;-.8069,1.2546,-.0135;.0849,-1.9277,-.0237;.8068,-1.2545,-.0134; 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 284 RIJ-ON(X) (HFX calculated with O(N)) on functions 284 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 40 Dim 76 ENuc 142.6673912700 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.667e-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 0.046 sec Total time needed 0.050 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 2 cpcm smd true smdsolvent "WATER" 63.9976 AuxInfo=1/0/N:1;11;5;7/rA:12nOHHHOHOHHHOH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;/rC:1.9278,.085,.0238;1.2546,.8069,.0134;2.328,.1249,-.8572;.1247,-2.3277,.8574;-1.9279,-.0849,.0237;-1.2546,-.8068,.0134;-.085,1.9279,-.0239;-.1251,2.3283,.857;-2.328,-.1249,-.8573;-.8069,1.2546,-.0135;.0849,-1.9277,-.0237;.8068,-1.2545,-.0134; 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 920 GEPOL Volume 481.8302 GEPOL Surface-area 408.4683 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -305.13996657 142.66739127 -447.80735784 -704.39638701 256.58902917 -0.03852831 -608.33892550 303.19895893 2.00640176 20.000006716931 20.000006716931 40.000013433862 -20.039130673569 -1.783265874243 -21.822396547812 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.0596 -530.0586 -530.0586 -530.0558 -30.3586 -29.9165 -29.9165 -29.4831 -15.9343 -15.6967 -15.6965 -15.6214 -13.0867 -12.3060 -12.3059 -11.6477 -9.9745 -9.9745 -9.9620 -9.8671 3.4676 4.7784 4.7785 5.5185 7.7085 8.8601 8.8602 9.5381 22.6128 23.8179 23.8621 23.8623 25.2656 25.8325 26.0496 26.0497 27.3551 28.2542 28.2544 29.4821 31.3016 31.6196 31.6197 33.3886 33.4752 34.1171 34.1174 38.3863 45.9703 48.1308 48.3743 48.3744 48.6457 48.6953 48.7661 48.7662 49.2675 49.2676 49.3008 49.5646 50.7736 53.8158 53.8159 54.0952 68.1238 68.6362 68.8979 68.8982 73.9146 74.5470 74.5472 74.6050 686.2722 693.2352 693.2354 695.9299 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 O H H H O H O H H H O H -0.914946 0.456823 0.458129 0.458131 -0.914958 0.456827 -0.914955 0.458122 0.458126 0.456823 -0.914949 0.456826 0 1 2 3 4 5 6 7 8 9 10 11 O H H H O H O H H H O H 8.9149 0.5432 0.5419 0.5419 8.9150 0.5432 8.9150 0.5419 0.5419 0.5432 8.9149 0.5432 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 -0.9149 0.4568 0.4581 0.4581 -0.9150 0.4568 -0.9150 0.4581 0.4581 0.4568 -0.9149 0.4568 1.6254 0.8183 0.7742 0.7742 1.6254 0.8183 1.6254 0.7742 0.7742 0.8183 1.6254 0.8183 1.6254 0.8183 0.7742 0.7742 1.6254 0.8183 1.6254 0.7742 0.7742 0.8183 1.6254 0.8183 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.6579 0.7762 0.1602 0.1602 0.7762 0.6579 0.7762 0.1602 0.1602 0.7762 0.6579 0.6579 0 1 0 2 0 11 1 6 3 10 4 5 4 8 4 9 5 10 6 7 6 9 10 11 -0.003125619 -305.114388513060 -0.00024 0.00005 -0.00018 0.00035 -0.00006 0.00029 -0.00000 -0.00001 -0.00002 0.00034 0.00088 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 O H H H O H O H H H O H 1 2 2 2 1 2 1 2 2 2 1 2 63.9976 AuxInfo=1/0/N:1;11;5;7/rA:12nOHHHOHOHHHOH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;/rC:1.924,.0774,.0171;1.2589,.8038,.0219;2.3356,.1344,-.8516;.1341,-2.3353,.8518;-1.924,-.0774,.0171;-1.2588,-.8038,.0218;-.0774,1.9239,-.0172;-.1347,2.336,.8513;-2.3357,-.1343,-.8517;-.8038,1.2588,-.0219;.0774,-1.9239,-.017;.8038,-1.2587,-.0218; 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 284 RIJ-ON(X) (HFX calculated with O(N)) on functions 284 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 40 Dim 76 ENuc 142.9560947067 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.633e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.034 sec Total time needed 0.038 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 2 cpcm smd true smdsolvent "WATER" 63.9976 AuxInfo=1/0/N:1;11;5;7/rA:12nOHHHOHOHHHOH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;/rC:1.924,.0774,.0171;1.2589,.8038,.0219;2.3356,.1344,-.8516;.1341,-2.3353,.8518;-1.924,-.0774,.0171;-1.2588,-.8038,.0218;-.0774,1.9239,-.0172;-.1347,2.336,.8513;-2.3357,-.1343,-.8517;-.8038,1.2588,-.0219;.0774,-1.9239,-.017;.8038,-1.2587,-.0218; 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 920 GEPOL Volume 480.3120 GEPOL Surface-area 406.8547 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -305.14006591 142.95609471 -448.09616062 -704.97998433 256.88382372 -0.03777469 -608.39813286 303.25806696 2.00620593 20.000010061192 20.000010061192 40.000020122384 -20.047328750707 -1.783983438735 -21.831312189442 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.0408 -530.0398 -530.0398 -530.0370 -30.3957 -29.9534 -29.9534 -29.5200 -16.0184 -15.7643 -15.7642 -15.6651 -13.1095 -12.2972 -12.2971 -11.6036 -9.9797 -9.9797 -9.9788 -9.8713 3.5125 4.8272 4.8273 5.5702 7.7828 8.9124 8.9124 9.5894 22.6272 23.8137 23.8823 23.8826 25.2825 25.8034 26.0561 26.0562 27.3889 28.2454 28.2456 29.4661 31.3497 31.6881 31.6882 33.4131 33.5957 34.1183 34.1186 38.3470 46.0195 48.1240 48.3822 48.3823 48.6395 48.6605 48.7356 48.7356 49.2460 49.2462 49.2913 49.5662 50.8555 53.8535 53.8538 54.0949 68.2493 68.8404 69.0616 69.0621 74.0415 74.7473 74.7476 74.8814 686.3383 693.2486 693.2489 695.9402 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 O H H H O H O H H H O H -0.915816 0.457475 0.458351 0.458351 -0.915825 0.457472 -0.915831 0.458347 0.458348 0.457471 -0.915815 0.457472 0 1 2 3 4 5 6 7 8 9 10 11 O H H H O H O H H H O H 8.9158 0.5425 0.5416 0.5416 8.9158 0.5425 8.9158 0.5417 0.5417 0.5425 8.9158 0.5425 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 -0.9158 0.4575 0.4584 0.4584 -0.9158 0.4575 -0.9158 0.4583 0.4583 0.4575 -0.9158 0.4575 1.6243 0.8180 0.7740 0.7740 1.6243 0.8180 1.6243 0.7740 0.7740 0.8180 1.6243 0.8180 1.6243 0.8180 0.7740 0.7740 1.6243 0.8180 1.6243 0.7740 0.7740 0.8180 1.6243 0.8180 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6579 0.7759 0.1599 0.1598 0.7759 0.6578 0.7759 0.1599 0.1599 0.7759 0.6578 0.6578 0 1 0 2 0 11 1 6 3 10 4 5 4 8 4 9 5 10 6 7 6 9 10 11 -0.003124369 -305.114532842074 -0.00049 0.00004 -0.00045 0.00065 -0.00004 0.00061 -0.00006 -0.00000 -0.00007 0.00076 0.00192 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 O H H H O H O H H H O H 1 2 2 2 1 2 1 2 2 2 1 2 63.9976 AuxInfo=1/0/N:1;11;5;7/rA:12nOHHHOHOHHHOH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;/rC:1.9256,.0819,.0215;1.2586,.8062,.0182;2.3328,.1294,-.8493;.1291,-2.3325,.8495;-1.9256,-.0818,.0215;-1.2586,-.8061,.0181;-.0819,1.9256,-.0216;-.1296,2.3332,.849;-2.3328,-.1293,-.8494;-.8062,1.2586,-.0182;.0818,-1.9255,-.0214;.8062,-1.2585,-.0181; 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 284 RIJ-ON(X) (HFX calculated with O(N)) on functions 284 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 40 Dim 76 ENuc 142.8953395581 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.645e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.014 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 2 cpcm smd true smdsolvent "WATER" 63.9976 AuxInfo=1/0/N:1;11;5;7/rA:12nOHHHOHOHHHOH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;/rC:1.9256,.0819,.0215;1.2586,.8062,.0182;2.3328,.1294,-.8493;.1291,-2.3325,.8495;-1.9256,-.0818,.0215;-1.2586,-.8061,.0181;-.0819,1.9256,-.0216;-.1296,2.3332,.849;-2.3328,-.1293,-.8494;-.8062,1.2586,-.0182;.0818,-1.9255,-.0214;.8062,-1.2585,-.0181; 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 916 GEPOL Volume 480.6753 GEPOL Surface-area 407.3354 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -305.14004741 142.89533956 -448.03538696 -704.83344992 256.79806296 -0.03796358 -608.39474066 303.25469325 2.00621707 20.000008911385 20.000008911385 40.000017822771 -20.047174890613 -1.783907518060 -21.831082408672 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.0335 -530.0325 -530.0325 -530.0297 -30.3983 -29.9581 -29.9581 -29.5266 -16.0028 -15.7581 -15.7580 -15.6714 -13.0993 -12.3029 -12.3028 -11.6239 -9.9795 -9.9794 -9.9766 -9.8708 3.5108 4.8310 4.8310 5.5789 7.7769 8.9048 8.9049 9.5787 22.6393 23.8117 23.8907 23.8908 25.2969 25.8133 26.0731 26.0731 27.4134 28.2458 28.2459 29.4953 31.3290 31.6712 31.6713 33.4234 33.5648 34.1471 34.1473 38.3711 46.0203 48.1199 48.3712 48.3712 48.6340 48.6645 48.7385 48.7385 49.2503 49.2504 49.2863 49.5604 50.8185 53.8465 53.8467 54.1158 68.2560 68.8530 69.0703 69.0706 74.0380 74.7163 74.7165 74.8303 686.3486 693.2460 693.2461 695.9353 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 O H H H O H O H H H O H -0.915399 0.457160 0.458245 0.458246 -0.915406 0.457159 -0.915407 0.458242 0.458244 0.457157 -0.915399 0.457159 0 1 2 3 4 5 6 7 8 9 10 11 O H H H O H O H H H O H 8.9154 0.5428 0.5418 0.5418 8.9154 0.5428 8.9154 0.5418 0.5418 0.5428 8.9154 0.5428 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 -0.9154 0.4572 0.4582 0.4582 -0.9154 0.4572 -0.9154 0.4582 0.4582 0.4572 -0.9154 0.4572 1.6247 0.8183 0.7741 0.7741 1.6247 0.8183 1.6247 0.7741 0.7741 0.8183 1.6247 0.8183 1.6247 0.8183 0.7741 0.7741 1.6247 0.8183 1.6247 0.7741 0.7741 0.8183 1.6247 0.8183 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.6585 0.7760 0.1596 0.1596 0.7760 0.6585 0.7760 0.1596 0.1596 0.7760 0.6585 0.6585 0 1 0 2 0 11 1 6 3 10 4 5 4 8 4 9 5 10 6 7 6 9 10 11 -0.003124638 -305.114562702913 -0.00039 0.00002 -0.00037 0.00052 -0.00003 0.00049 -0.00005 0.00000 -0.00005 0.00062 0.00158 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 O H H H O H O H H H O H 1 2 2 2 1 2 1 2 2 2 1 2 63.9976 AuxInfo=1/0/N:1;11;5;7/rA:12nOHHHOHOHHHOH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;/rC:1.9263,.0826,.0216;1.2597,.8065,.0205;2.3306,.1289,-.8503;.1287,-2.3304,.8505;-1.9263,-.0825,.0215;-1.2597,-.8064,.0204;-.0825,1.9263,-.0217;-.1292,2.331,.85;-2.3307,-.1289,-.8503;-.8065,1.2597,-.0206;.0825,-1.9262,-.0215;.8064,-1.2597,-.0204; 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 284 RIJ-ON(X) (HFX calculated with O(N)) on functions 284 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 40 Dim 76 ENuc 142.8768862909 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.652e-02 Time for diagonalization 0.038 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.032 sec Total time needed 0.082 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 2 cpcm smd true smdsolvent "WATER" 63.9976 AuxInfo=1/0/N:1;11;5;7/rA:12nOHHHOHOHHHOH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;/rC:1.9263,.0826,.0216;1.2597,.8065,.0205;2.3306,.1289,-.8503;.1287,-2.3304,.8505;-1.9263,-.0825,.0215;-1.2597,-.8064,.0204;-.0825,1.9263,-.0217;-.1292,2.331,.85;-2.3307,-.1289,-.8503;-.8065,1.2597,-.0206;.0825,-1.9262,-.0215;.8064,-1.2597,-.0204; 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 923 GEPOL Volume 480.6655 GEPOL Surface-area 407.3365 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -305.14002180 142.87688629 -448.01690809 -704.79299240 256.77608431 -0.03799040 -608.40302517 303.26300337 2.00618941 20.000008641694 20.000008641694 40.000017283388 -20.048092958910 -1.783918094046 -21.832011052956 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.0347 -530.0337 -530.0337 -530.0309 -30.4022 -29.9634 -29.9634 -29.5332 -16.0044 -15.7652 -15.7651 -15.6843 -13.0949 -12.3036 -12.3035 -11.6276 -9.9821 -9.9810 -9.9810 -9.8698 3.5116 4.8336 4.8336 5.5831 7.7768 8.9030 8.9030 9.5751 22.6394 23.8175 23.8959 23.8961 25.2995 25.8157 26.0734 26.0734 27.4195 28.2409 28.2409 29.4939 31.3202 31.6583 31.6584 33.4200 33.5531 34.1666 34.1668 38.4055 46.0228 48.1187 48.3676 48.3677 48.6306 48.6614 48.7352 48.7352 49.2533 49.2534 49.2813 49.5618 50.7985 53.8496 53.8499 54.1337 68.2580 68.8304 69.0560 69.0561 74.0371 74.7240 74.7242 74.8498 686.3510 693.2312 693.2313 695.9197 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 O H H H O H O H H H O H -0.915393 0.457083 0.458313 0.458314 -0.915396 0.457081 -0.915398 0.458312 0.458312 0.457081 -0.915391 0.457082 0 1 2 3 4 5 6 7 8 9 10 11 O H H H O H O H H H O H 8.9154 0.5429 0.5417 0.5417 8.9154 0.5429 8.9154 0.5417 0.5417 0.5429 8.9154 0.5429 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 -0.9154 0.4571 0.4583 0.4583 -0.9154 0.4571 -0.9154 0.4583 0.4583 0.4571 -0.9154 0.4571 1.6246 0.8184 0.7740 0.7740 1.6246 0.8184 1.6246 0.7740 0.7740 0.8184 1.6246 0.8184 1.6246 0.8184 0.7740 0.7740 1.6246 0.8184 1.6246 0.7740 0.7740 0.8184 1.6246 0.8184 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.6590 0.7760 0.1592 0.1592 0.7760 0.6590 0.7760 0.1592 0.1592 0.7760 0.6590 0.6590 0 1 0 2 0 11 1 6 3 10 4 5 4 8 4 9 5 10 6 7 6 9 10 11 -0.003124425 -305.114571165400 -0.00037 0.00001 -0.00036 0.00047 -0.00001 0.00045 -0.00004 0.00000 -0.00004 0.00058 0.00147 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 O H H H O H O H H H O H 1 2 2 2 1 2 1 2 2 2 1 2 63.9976 AuxInfo=1/0/N:1;11;5;7/rA:12nOHHHOHOHHHOH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;/rC:1.9263,.0826,.0216;1.2597,.8065,.0205;2.3306,.1289,-.8503;.1287,-2.3304,.8505;-1.9263,-.0825,.0215;-1.2597,-.8064,.0204;-.0825,1.9263,-.0217;-.1292,2.331,.85;-2.3307,-.1289,-.8503;-.8065,1.2597,-.0206;.0825,-1.9262,-.0215;.8064,-1.2597,-.0204; 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 284 RIJ-ON(X) (HFX calculated with O(N)) on functions 284 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 40 Dim 76 ENuc 142.8768862909 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.652e-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 0.031 sec Total time needed 0.035 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 2 cpcm smd true smdsolvent "WATER" 63.9976 AuxInfo=1/0/N:1;11;5;7/rA:12nOHHHOHOHHHOH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;/rC:1.9263,.0826,.0216;1.2597,.8065,.0205;2.3306,.1289,-.8503;.1287,-2.3304,.8505;-1.9263,-.0825,.0215;-1.2597,-.8064,.0204;-.0825,1.9263,-.0217;-.1292,2.331,.85;-2.3307,-.1289,-.8503;-.8065,1.2597,-.0206;.0825,-1.9262,-.0215;.8064,-1.2597,-.0204; 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 923 GEPOL Volume 480.6655 GEPOL Surface-area 407.3365 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -305.13999504 142.87688629 -448.01688134 -704.79141612 256.77453478 -0.03798918 -608.40118569 303.26119064 2.00619533 20.000008641711 20.000008641711 40.000017283422 -20.048042545895 -1.783916347580 -21.831958893475 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.0304 -530.0295 -530.0295 -530.0267 -30.4003 -29.9615 -29.9615 -29.5313 -16.0030 -15.7636 -15.7636 -15.6826 -13.0934 -12.3019 -12.3019 -11.6259 -9.9805 -9.9792 -9.9792 -9.8680 3.5126 4.8343 4.8343 5.5837 7.7777 8.9043 8.9043 9.5766 22.6401 23.8184 23.8970 23.8971 25.3011 25.8170 26.0746 26.0747 27.4208 28.2420 28.2420 29.4948 31.3218 31.6598 31.6599 33.4215 33.5545 34.1681 34.1683 38.4067 46.0245 48.1202 48.3690 48.3691 48.6320 48.6628 48.7367 48.7367 49.2547 49.2548 49.2828 49.5631 50.7998 53.8510 53.8513 54.1351 68.2594 68.8317 69.0573 69.0575 74.0385 74.7255 74.7257 74.8514 686.3548 693.2350 693.2351 695.9235 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 O H H H O H O H H H O H -0.915348 0.457061 0.458291 0.458292 -0.915352 0.457058 -0.915354 0.458290 0.458291 0.457058 -0.915346 0.457059 0 1 2 3 4 5 6 7 8 9 10 11 O H H H O H O H H H O H 8.9153 0.5429 0.5417 0.5417 8.9154 0.5429 8.9154 0.5417 0.5417 0.5429 8.9153 0.5429 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 -0.9153 0.4571 0.4583 0.4583 -0.9154 0.4571 -0.9154 0.4583 0.4583 0.4571 -0.9153 0.4571 1.6247 0.8185 0.7740 0.7740 1.6247 0.8185 1.6247 0.7740 0.7740 0.8185 1.6247 0.8185 1.6247 0.8185 0.7740 0.7740 1.6247 0.8185 1.6247 0.7740 0.7740 0.8185 1.6247 0.8185 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6590 0.7760 0.1592 0.1592 0.7760 0.6590 0.7760 0.1592 0.1592 0.7760 0.6590 0.6590 0 1 0 2 0 11 1 6 3 10 4 5 4 8 4 9 5 10 6 7 6 9 10 11 -0.003124425 -305.114544411709 -0.00037 0.00001 -0.00036 0.00047 -0.00001 0.00045 -0.00004 -0.00000 -0.00004 0.00058 0.00147