Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:-.4199,-.0437,-1.5348;.4312,1.1469,-1.0909;-.6352,-.0549,-2.4706;-1.31,.4992,1.4431;.3436,-1.2592,-1.0621;1.5801,-.8615,.5822;-2.3799,.0653,.054;-2.547,-.8518,.2905;1.0031,1.885,-.6825;.4286,2.284,-.0221;-1.6286,.0152,-.6385;1.7458,.6542,.502;.8803,-2.0152,-.6294;1.6391,-2.1366,-1.2069;-.6974,.7003,2.1777;.1648,.3812,1.8669;1.8956,-.0972,1.1083; 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 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 293.0883264416 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 2.772e-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 0.006 sec Total time needed 0.010 sec -1 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" 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:-.4199,-.0437,-1.5348;.4312,1.1469,-1.0909;-.6352,-.0549,-2.4706;-1.31,.4992,1.4431;.3436,-1.2592,-1.0621;1.5801,-.8615,.5822;-2.3799,.0653,.054;-2.547,-.8518,.2905;1.0031,1.885,-.6825;.4286,2.284,-.0221;-1.6286,.0152,-.6385;1.7458,.6542,.502;.8803,-2.0152,-.6294;1.6391,-2.1366,-1.2069;-.6974,.7003,2.1777;.1648,.3812,1.8669;1.8956,-.0972,1.1083; 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 1243 GEPOL Volume 681.7074 GEPOL Surface-area 556.7627 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.22908510 293.08832644 -750.31741154 -1225.70774013 475.39032858 -0.12713206 -911.69946728 454.47038218 2.00607015 30.000015009887 30.000015009887 60.000030019774 -30.030609990369 -2.684517030393 -32.715127020762 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 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -529.4495 -529.3379 -529.3277 -529.2997 -529.1312 -528.3888 -29.7018 -29.3352 -29.1815 -29.1502 -28.8717 -27.2811 -15.3663 -15.2391 -15.1956 -15.1806 -15.0418 -12.6862 -12.1454 -12.0118 -11.8873 -11.6397 -10.8427 -9.5195 -9.3522 -9.3444 -9.3060 -9.2629 -8.3444 -8.3306 3.4987 5.0343 5.1683 5.7115 6.5388 7.5621 9.1670 9.1823 9.8331 10.9046 11.0497 22.8915 23.2237 23.5530 23.6639 24.1456 24.9106 26.0247 26.0454 26.4320 26.7048 26.9308 27.4951 27.8014 28.2187 28.5544 29.3066 29.5379 31.1428 31.5942 32.4227 33.1228 33.3370 33.5943 34.1329 34.9223 35.6628 36.3927 39.4235 40.0075 47.7214 48.3682 48.7899 48.9786 49.1187 49.2181 49.3191 49.4282 49.5616 49.6329 49.7737 50.1180 50.2644 50.3294 50.5057 50.6416 50.8290 50.9545 51.3639 52.3718 53.1736 53.7981 55.1835 55.8669 56.2297 69.3840 69.8672 69.9954 70.4498 70.5370 71.8939 74.9765 75.2702 77.7184 78.8061 79.0651 687.1048 690.8255 694.7768 695.5369 696.1483 698.7835 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.974467 0.444122 0.413505 0.428264 0.445563 0.434297 -0.951086 0.438011 -0.950323 0.433488 0.447530 0.431303 -0.950972 0.439276 -0.990441 0.419078 -0.957150 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9745 0.5559 0.5865 0.5717 0.5544 0.5657 8.9511 0.5620 8.9503 0.5665 0.5525 0.5687 8.9510 0.5607 8.9904 0.5809 8.9571 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 -0.9745 0.4441 0.4135 0.4283 0.4456 0.4343 -0.9511 0.4380 -0.9503 0.4335 0.4475 0.4313 -0.9510 0.4393 -0.9904 0.4191 -0.9571 1.6020 0.8358 0.8078 0.8508 0.8323 0.8432 1.5631 0.7913 1.5622 0.8013 0.8306 0.8431 1.5627 0.7906 1.4694 0.8545 1.5616 1.6020 0.8358 0.8078 0.8508 0.8323 0.8432 1.5631 0.7913 1.5622 0.8013 0.8306 0.8431 1.5627 0.7906 1.4694 0.8545 1.5616 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2440 0.7972 0.2487 0.2498 0.5878 0.1580 0.6959 0.5777 0.1581 0.6872 0.7905 0.5766 0.7871 0.1473 0.6961 0.7899 0.7240 0.1303 0 1 0 2 0 4 0 10 1 8 3 6 3 14 4 12 5 12 5 16 6 7 6 10 8 9 8 11 11 16 12 13 14 15 15 16 -0.005991605 -457.186961758931 -0.25560 0.14786 -0.10775 -0.91551 -0.03063 -0.94614 -2.27756 0.25291 -2.02465 2.23741 5.68703 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:-.42,-.0471,-1.5338;.4237,1.1492,-1.0892;-.6384,-.0581,-2.4687;-1.3113,.4958,1.447;.3414,-1.2638,-1.0601;1.583,-.8617,.5824;-2.3793,.0641,.0569;-2.5534,-.8557,.2759;1.0019,1.883,-.6821;.4317,2.2834,-.0187;-1.6282,.0249,-.6371;1.7476,.654,.5038;.8834,-2.0169,-.6295;1.641,-2.1346,-1.2094;-.6943,.7109,2.1744;.165,.3821,1.8669;1.9003,-.0982,1.1082; 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 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 293.0389162193 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 2.779e-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 0.013 sec Total time needed 0.018 sec -1 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" 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:-.42,-.0471,-1.5338;.4237,1.1492,-1.0892;-.6384,-.0581,-2.4687;-1.3113,.4958,1.447;.3414,-1.2638,-1.0601;1.583,-.8617,.5824;-2.3793,.0641,.0569;-2.5534,-.8557,.2759;1.0019,1.883,-.6821;.4317,2.2834,-.0187;-1.6282,.0249,-.6371;1.7476,.654,.5038;.8834,-2.0169,-.6295;1.641,-2.1346,-1.2094;-.6943,.7109,2.1744;.165,.3821,1.8669;1.9003,-.0982,1.1082; 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 1246 GEPOL Volume 682.1158 GEPOL Surface-area 557.2606 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.22903523 293.03891622 -750.26795145 -1225.61673777 475.34878631 -0.12705748 -911.69873437 454.46969914 2.00607155 30.000015676088 30.000015676088 60.000031352175 -30.030578959356 -2.684468980897 -32.715047940253 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 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -529.4478 -529.3385 -529.3278 -529.2959 -529.1331 -528.3871 -29.7001 -29.3322 -29.1818 -29.1502 -28.8728 -27.2809 -15.3681 -15.2377 -15.2057 -15.1743 -15.0421 -12.6848 -12.1448 -12.0113 -11.8896 -11.6336 -10.8406 -9.5206 -9.3523 -9.3418 -9.3026 -9.2672 -8.3469 -8.3256 3.4997 5.0359 5.1661 5.7140 6.5289 7.5586 9.1636 9.1798 9.8257 10.9022 11.0393 22.8961 23.2351 23.5560 23.6466 24.1464 24.8972 26.0246 26.0477 26.4258 26.6937 26.9496 27.4824 27.7964 28.2149 28.5630 29.3047 29.5303 31.1373 31.5892 32.4166 33.1417 33.3605 33.5715 34.1150 34.9505 35.6484 36.3855 39.4155 39.9999 47.7235 48.3731 48.7966 48.9699 49.1198 49.2128 49.3135 49.4271 49.5509 49.6277 49.7816 50.1200 50.2587 50.3280 50.5040 50.6581 50.8282 50.9568 51.3658 52.3731 53.1832 53.7988 55.1672 55.8579 56.2326 69.3892 69.8322 70.0025 70.4291 70.5180 71.8981 74.9853 75.2490 77.6928 78.7932 79.0719 687.1021 690.8192 694.7617 695.5101 696.1291 698.7678 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.974577 0.444140 0.413455 0.428554 0.445373 0.434229 -0.951212 0.438102 -0.950241 0.433318 0.447629 0.431207 -0.950912 0.439282 -0.990036 0.418979 -0.957291 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9746 0.5559 0.5865 0.5714 0.5546 0.5658 8.9512 0.5619 8.9502 0.5667 0.5524 0.5688 8.9509 0.5607 8.9900 0.5810 8.9573 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 -0.9746 0.4441 0.4135 0.4286 0.4454 0.4342 -0.9512 0.4381 -0.9502 0.4333 0.4476 0.4312 -0.9509 0.4393 -0.9900 0.4190 -0.9573 1.6020 0.8357 0.8078 0.8504 0.8326 0.8433 1.5630 0.7913 1.5623 0.8016 0.8305 0.8432 1.5628 0.7906 1.4700 0.8544 1.5611 1.6020 0.8357 0.8078 0.8504 0.8326 0.8433 1.5630 0.7913 1.5623 0.8016 0.8305 0.8432 1.5628 0.7906 1.4700 0.8544 1.5611 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.2436 0.7972 0.2488 0.2498 0.5882 0.1580 0.6956 0.5780 0.1580 0.6875 0.7905 0.5763 0.7870 0.1471 0.6964 0.7899 0.7246 0.1296 0 1 0 2 0 4 0 10 1 8 3 6 3 14 4 12 5 12 5 16 6 7 6 10 8 9 8 11 11 16 12 13 14 15 15 16 -0.005988849 -457.186948058435 -0.28001 0.14724 -0.13277 -0.91870 -0.03123 -0.94993 -2.27952 0.25410 -2.02542 2.24106 5.69631 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:-.4205,-.0461,-1.5333;.4285,1.1474,-1.0893;-.6413,-.0567,-2.4675;-1.3084,.5035,1.4412;.3451,-1.2617,-1.0622;1.5861,-.8624,.5818;-2.38,.0642,.0562;-2.5618,-.8536,.2769;1.0007,1.8847,-.6804;.4272,2.2796,-.0165;-1.628,.0176,-.6362;1.7501,.6532,.5029;.8831,-2.017,-.6308;1.642,-2.1364,-1.2087;-.6967,.7058,2.1767;.1658,.3875,1.8681;1.9023,-.0986,1.1078; 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 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 292.9713333300 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 2.770e-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 0.009 sec Total time needed 0.014 sec -1 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" 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:-.4205,-.0461,-1.5333;.4285,1.1474,-1.0893;-.6413,-.0567,-2.4675;-1.3084,.5035,1.4412;.3451,-1.2617,-1.0622;1.5861,-.8624,.5818;-2.38,.0642,.0562;-2.5618,-.8536,.2769;1.0007,1.8847,-.6804;.4272,2.2796,-.0165;-1.628,.0176,-.6362;1.7501,.6532,.5029;.8831,-2.017,-.6308;1.642,-2.1364,-1.2087;-.6967,.7058,2.1767;.1658,.3875,1.8681;1.9023,-.0986,1.1078; 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 1246 GEPOL Volume 682.1068 GEPOL Surface-area 557.2279 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.22900064 292.97133333 -750.20033397 -1225.47599176 475.27565779 -0.12708730 -911.69958961 454.47058897 2.00606951 30.000016185709 30.000016185709 60.000032371417 -30.030712510126 -2.684428197480 -32.715140707606 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 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -529.4510 -529.3395 -529.3272 -529.2917 -529.1353 -528.3861 -29.7005 -29.3336 -29.1823 -29.1515 -28.8763 -27.2806 -15.3692 -15.2392 -15.2073 -15.1764 -15.0446 -12.6831 -12.1435 -12.0141 -11.8872 -11.6303 -10.8419 -9.5212 -9.3549 -9.3480 -9.3073 -9.2604 -8.3440 -8.3281 3.4967 5.0305 5.1675 5.7153 6.5349 7.5499 9.1577 9.1745 9.8262 10.8988 11.0559 22.8934 23.2454 23.5529 23.6716 24.1502 24.9095 26.0311 26.0531 26.4305 26.6994 26.9274 27.4923 27.7973 28.2152 28.5490 29.2972 29.5227 31.1173 31.5893 32.4090 33.1327 33.3341 33.5888 34.1291 34.9380 35.6681 36.3544 39.4163 40.0012 47.7070 48.3663 48.7900 48.9734 49.1176 49.2164 49.3058 49.4280 49.5541 49.6271 49.7829 50.1192 50.2600 50.3293 50.5066 50.6776 50.8340 50.9504 51.3735 52.3642 53.1945 53.7967 55.1877 55.8662 56.2226 69.3708 69.8115 69.9783 70.4862 70.5324 71.8999 74.9522 75.2740 77.7052 78.7869 79.0780 687.0978 690.8223 694.7643 695.4980 696.1331 698.7718 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.974567 0.444027 0.413460 0.428663 0.445467 0.434153 -0.951389 0.438049 -0.950284 0.433347 0.447631 0.431241 -0.950964 0.439257 -0.989885 0.418921 -0.957125 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9746 0.5560 0.5865 0.5713 0.5545 0.5658 8.9514 0.5620 8.9503 0.5667 0.5524 0.5688 8.9510 0.5607 8.9899 0.5811 8.9571 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 -0.9746 0.4440 0.4135 0.4287 0.4455 0.4342 -0.9514 0.4380 -0.9503 0.4333 0.4476 0.4312 -0.9510 0.4393 -0.9899 0.4189 -0.9571 1.6019 0.8359 0.8078 0.8504 0.8325 0.8433 1.5625 0.7914 1.5622 0.8016 0.8304 0.8430 1.5626 0.7906 1.4702 0.8545 1.5610 1.6019 0.8359 0.8078 0.8504 0.8325 0.8433 1.5625 0.7914 1.5622 0.8016 0.8304 0.8430 1.5626 0.7906 1.4702 0.8545 1.5610 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.2436 0.7972 0.2485 0.2502 0.5883 0.1580 0.6955 0.5781 0.1577 0.6878 0.7906 0.5759 0.7870 0.1468 0.6966 0.7900 0.7250 0.1290 0 1 0 2 0 4 0 10 1 8 3 6 3 14 4 12 5 12 5 16 6 7 6 10 8 9 8 11 11 16 12 13 14 15 15 16 -0.005986709 -457.186960527371 -0.27246 0.14787 -0.12460 -0.91202 -0.03089 -0.94292 -2.28461 0.25542 -2.02918 2.24103 5.69624 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:-.4205,-.0461,-1.5333;.4285,1.1474,-1.0893;-.6413,-.0567,-2.4675;-1.3084,.5035,1.4412;.3451,-1.2617,-1.0622;1.5861,-.8624,.5818;-2.38,.0642,.0562;-2.5618,-.8536,.2769;1.0007,1.8847,-.6804;.4272,2.2796,-.0165;-1.628,.0176,-.6362;1.7501,.6532,.5029;.8831,-2.017,-.6308;1.642,-2.1364,-1.2087;-.6967,.7058,2.1767;.1658,.3875,1.8681;1.9023,-.0986,1.1078; 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 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 292.9713333300 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 2.770e-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 0.006 sec Total time needed 0.009 sec -1 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" 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:-.4205,-.0461,-1.5333;.4285,1.1474,-1.0893;-.6413,-.0567,-2.4675;-1.3084,.5035,1.4412;.3451,-1.2617,-1.0622;1.5861,-.8624,.5818;-2.38,.0642,.0562;-2.5618,-.8536,.2769;1.0007,1.8847,-.6804;.4272,2.2796,-.0165;-1.628,.0176,-.6362;1.7501,.6532,.5029;.8831,-2.017,-.6308;1.642,-2.1364,-1.2087;-.6967,.7058,2.1767;.1658,.3875,1.8681;1.9023,-.0986,1.1078; 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 1246 GEPOL Volume 682.1068 GEPOL Surface-area 557.2279 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.22900254 292.97133333 -750.20033587 -1225.47606697 475.27573110 -0.12708796 -911.69960680 454.47060426 2.00606948 30.000016187097 30.000016187097 60.000032374195 -30.030714102234 -2.684428333402 -32.715142435635 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 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -529.4503 -529.3385 -529.3284 -529.2924 -529.1345 -528.3860 -29.7002 -29.3333 -29.1823 -29.1512 -28.8760 -27.2805 -15.3690 -15.2390 -15.2071 -15.1762 -15.0443 -12.6831 -12.1434 -12.0139 -11.8874 -11.6302 -10.8418 -9.5211 -9.3547 -9.3479 -9.3069 -9.2607 -8.3441 -8.3277 3.4969 5.0307 5.1679 5.7154 6.5348 7.5502 9.1579 9.1748 9.8264 10.8990 11.0557 22.8936 23.2456 23.5531 23.6718 24.1502 24.9096 26.0312 26.0534 26.4308 26.6995 26.9276 27.4925 27.7974 28.2153 28.5492 29.2975 29.5228 31.1175 31.5894 32.4093 33.1327 33.3342 33.5887 34.1291 34.9381 35.6681 36.3546 39.4165 40.0014 47.7072 48.3664 48.7902 48.9736 49.1177 49.2164 49.3059 49.4283 49.5542 49.6272 49.7829 50.1194 50.2602 50.3292 50.5067 50.6777 50.8341 50.9505 51.3737 52.3643 53.1947 53.7968 55.1878 55.8662 56.2228 69.3711 69.8117 69.9785 70.4864 70.5323 71.9000 74.9525 75.2741 77.7053 78.7870 79.0780 687.0978 690.8227 694.7643 695.4986 696.1330 698.7718 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.974565 0.444027 0.413460 0.428657 0.445464 0.434150 -0.951410 0.438066 -0.950274 0.433340 0.447620 0.431236 -0.950981 0.439265 -0.989865 0.418921 -0.957112 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9746 0.5560 0.5865 0.5713 0.5545 0.5659 8.9514 0.5619 8.9503 0.5667 0.5524 0.5688 8.9510 0.5607 8.9899 0.5811 8.9571 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 -0.9746 0.4440 0.4135 0.4287 0.4455 0.4341 -0.9514 0.4381 -0.9503 0.4333 0.4476 0.4312 -0.9510 0.4393 -0.9899 0.4189 -0.9571 1.6019 0.8359 0.8078 0.8504 0.8325 0.8433 1.5625 0.7913 1.5622 0.8016 0.8304 0.8430 1.5626 0.7906 1.4702 0.8545 1.5611 1.6019 0.8359 0.8078 0.8504 0.8325 0.8433 1.5625 0.7913 1.5622 0.8016 0.8304 0.8430 1.5626 0.7906 1.4702 0.8545 1.5611 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2436 0.7972 0.2485 0.2502 0.5884 0.1580 0.6955 0.5781 0.1577 0.6878 0.7906 0.5759 0.7870 0.1468 0.6966 0.7900 0.7251 0.1290 0 1 0 2 0 4 0 10 1 8 3 6 3 14 4 12 5 12 5 16 6 7 6 10 8 9 8 11 11 16 12 13 14 15 15 16 -0.005986709 -457.186962433775 -0.27246 0.14802 -0.12444 -0.91202 -0.03101 -0.94303 -2.28461 0.25550 -2.02910 2.24099 5.69616