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 17 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-.9808,-2.3085,-.959;-.8329,-2.1207,-.0017;-1.9273,-2.1936,-1.089;-.0398,2.3788,1.9014;-.1475,-2.5383,2.0262;1.0832,-.1756,-1.8126;-.9441,2.0044,-1.0363;-.7122,2.7245,-1.6306;1.656,-.127,1.2963;1.2877,.7877,1.261;-.5473,1.2019,-1.4516;1.9111,-.3178,.3887;-.492,-1.7343,1.6258;.2936,-1.1443,1.5359;.5757,2.3406,1.1626;.0032,2.2482,.3641;.1805,-.1825,-2.1453;-.2362,-.9705,-1.7218; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 286.7131130693 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 3.193e-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 0.011 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" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-.9808,-2.3085,-.959;-.8329,-2.1207,-.0017;-1.9273,-2.1936,-1.089;-.0398,2.3788,1.9014;-.1475,-2.5383,2.0262;1.0832,-.1756,-1.8126;-.9441,2.0044,-1.0363;-.7122,2.7245,-1.6306;1.656,-.127,1.2963;1.2877,.7877,1.261;-.5473,1.2019,-1.4516;1.9111,-.3178,.3887;-.492,-1.7343,1.6258;.2936,-1.1443,1.5359;.5757,2.3406,1.1626;.0032,2.2482,.3641;.1805,-.1825,-2.1453;-.2362,-.9705,-1.7218; 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 1323 GEPOL Volume 710.8520 GEPOL Surface-area 597.1239 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -457.71391626 286.71311307 -744.42702933 -1201.66646161 457.23943228 -0.06108536 -912.60918152 454.89526525 2.00619626 29.999988880181 29.999988880181 59.999977760361 -30.074489866225 -2.677741957140 -32.752231823365 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 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 0.0000 0.0000 -530.0294 -530.0256 -530.0172 -530.0083 -530.0064 -529.9959 -30.4141 -30.1784 -30.1678 -29.7335 -29.7103 -29.4739 -15.8897 -15.8828 -15.8470 -15.8084 -15.7760 -15.7625 -13.1196 -12.7698 -12.7169 -11.9127 -11.8449 -11.5927 -10.0183 -9.9746 -9.9379 -9.9254 -9.8952 -9.8446 2.8247 4.3507 4.5587 4.8643 5.3206 6.9038 7.6944 8.3129 9.2129 9.3774 9.7641 10.2336 22.4585 22.8982 23.1055 23.5665 24.1737 24.5375 25.2367 25.3560 25.7997 26.1305 26.1335 26.6317 27.5532 27.7215 28.3848 28.8414 28.9283 29.2079 31.3861 31.7314 31.9002 32.0658 32.4616 33.1744 33.6023 33.7987 35.0587 35.5704 35.7934 39.2882 46.6825 48.1944 48.2461 48.2740 48.3505 48.3625 48.5925 48.6699 48.7000 48.7555 48.7849 48.8905 48.9500 49.0354 49.1618 49.4245 49.5055 49.5525 51.2085 52.6940 53.2956 53.8195 53.8754 54.4704 68.3220 68.6230 69.0306 69.0493 69.4399 69.7228 74.6387 74.7162 75.2796 75.4617 75.8502 76.0301 686.9285 690.6839 691.2050 695.3206 695.8776 696.0315 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.918868 0.460603 0.458170 0.458202 0.458315 0.459948 -0.918908 0.458066 -0.920148 0.460505 0.461461 0.457884 -0.918150 0.460591 -0.918745 0.460481 -0.920395 0.460987 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.9189 0.5394 0.5418 0.5418 0.5417 0.5401 8.9189 0.5419 8.9201 0.5395 0.5385 0.5421 8.9182 0.5394 8.9187 0.5395 8.9204 0.5390 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 1.0000 -0.9189 0.4606 0.4582 0.4582 0.4583 0.4599 -0.9189 0.4581 -0.9201 0.4605 0.4615 0.4579 -0.9182 0.4606 -0.9187 0.4605 -0.9204 0.4610 1.6221 0.8156 0.7740 0.7739 0.7740 0.7756 1.6223 0.7740 1.6221 0.8159 0.8147 0.7786 1.6230 0.8154 1.6227 0.8158 1.6224 0.8155 1.6221 0.8156 0.7740 0.7739 0.7740 0.7756 1.6223 0.7740 1.6221 0.8159 0.8147 0.7786 1.6230 0.8154 1.6227 0.8158 1.6224 0.8155 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6481 0.7755 0.1673 0.1666 0.7754 0.7753 0.7688 0.7754 0.6493 0.1663 0.6496 0.7692 0.1654 0.1673 0.1652 0.6499 0.6485 0.6488 0 1 0 2 0 17 1 12 3 14 4 12 5 16 6 7 6 10 6 15 8 9 8 11 8 13 9 14 10 16 12 13 14 15 16 17 -0.005435087 -457.675826428720 0.12064 -0.00839 0.11226 -0.08742 -0.00324 -0.09066 -0.09856 -0.00165 -0.10021 0.17568 0.44653 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 17 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-.9839,-2.3069,-.9588;-.8293,-2.1238,-.0017;-1.9298,-2.1839,-1.0828;-.0446,2.3751,1.9001;-.1423,-2.5398,2.021;1.0837,-.1817,-1.808;-.9427,2.0022,-1.0368;-.7133,2.7237,-1.6304;1.6569,-.1263,1.297;1.2863,.7877,1.2632;-.5438,1.2012,-1.4524;1.9119,-.3156,.3888;-.4909,-1.7349,1.6261;.2919,-1.1415,1.5365;.5737,2.3417,1.1637;.0045,2.2479,.363;.184,-.1838,-2.1479;-.2413,-.9686,-1.7266; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 286.6830889591 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 3.197e-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 0.007 sec Total time needed 0.012 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" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-.9839,-2.3069,-.9588;-.8293,-2.1238,-.0017;-1.9298,-2.1839,-1.0828;-.0446,2.3751,1.9001;-.1423,-2.5398,2.021;1.0837,-.1817,-1.808;-.9427,2.0022,-1.0368;-.7133,2.7237,-1.6304;1.6569,-.1263,1.297;1.2863,.7877,1.2632;-.5438,1.2012,-1.4524;1.9119,-.3156,.3888;-.4909,-1.7349,1.6261;.2919,-1.1415,1.5365;.5737,2.3417,1.1637;.0045,2.2479,.363;.184,-.1838,-2.1479;-.2413,-.9686,-1.7266; 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 1324 GEPOL Volume 711.1803 GEPOL Surface-area 597.3785 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.71393689 286.68308896 -744.39702585 -1201.59406849 457.19704265 -0.06117218 -912.60976987 454.89583298 2.00619505 29.999987757346 29.999987757346 59.999975514693 -30.074428121621 -2.677700568722 -32.752128690343 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 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 0.0000 0.0000 -530.0321 -530.0270 -530.0198 -530.0124 -530.0058 -529.9989 -30.4149 -30.1811 -30.1675 -29.7347 -29.7126 -29.4759 -15.8936 -15.8790 -15.8485 -15.8079 -15.7755 -15.7656 -13.1192 -12.7696 -12.7178 -11.9162 -11.8470 -11.5974 -10.0174 -9.9733 -9.9379 -9.9286 -9.8970 -9.8456 2.8200 4.3516 4.5553 4.8627 5.3235 6.9101 7.6920 8.3104 9.2232 9.3715 9.7513 10.2311 22.4605 22.9075 23.1026 23.5580 24.1762 24.5290 25.2378 25.3640 25.8014 26.1233 26.1384 26.6307 27.5542 27.7265 28.3836 28.8533 28.9220 29.2166 31.3727 31.7138 31.8963 32.0591 32.4531 33.1699 33.5930 33.7963 35.0813 35.6090 35.8038 39.3475 46.6929 48.1909 48.2443 48.2695 48.3475 48.3600 48.5913 48.6688 48.6969 48.7581 48.7830 48.8873 48.9471 49.0379 49.1652 49.4269 49.5086 49.5540 51.1944 52.6749 53.2932 53.8237 53.8810 54.4652 68.3147 68.5978 69.0197 69.0436 69.4173 69.6943 74.6355 74.7242 75.2600 75.4758 75.8228 76.0090 686.9305 690.6739 691.1968 695.3189 695.8630 696.0237 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.918838 0.460457 0.458159 0.458163 0.458375 0.459963 -0.918887 0.458138 -0.920099 0.460434 0.461426 0.457955 -0.918059 0.460511 -0.918736 0.460455 -0.920326 0.460908 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.9188 0.5395 0.5418 0.5418 0.5416 0.5400 8.9189 0.5419 8.9201 0.5396 0.5386 0.5420 8.9181 0.5395 8.9187 0.5395 8.9203 0.5391 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 1.0000 -0.9188 0.4605 0.4582 0.4582 0.4584 0.4600 -0.9189 0.4581 -0.9201 0.4604 0.4614 0.4580 -0.9181 0.4605 -0.9187 0.4605 -0.9203 0.4609 1.6222 0.8158 0.7740 0.7739 0.7739 0.7756 1.6223 0.7739 1.6222 0.8160 0.8148 0.7786 1.6233 0.8156 1.6227 0.8158 1.6225 0.8156 1.6222 0.8158 0.7740 0.7739 0.7739 0.7756 1.6223 0.7739 1.6222 0.8160 0.8148 0.7786 1.6233 0.8156 1.6227 0.8158 1.6225 0.8156 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.6483 0.7755 0.1672 0.1667 0.7754 0.7753 0.7687 0.7754 0.6494 0.1663 0.6497 0.7691 0.1653 0.1672 0.1652 0.6500 0.6486 0.6491 0 1 0 2 0 17 1 12 3 14 4 12 5 16 6 7 6 10 6 15 8 9 8 11 8 13 9 14 10 16 12 13 14 15 16 17 -0.005436104 -457.675857301340 0.11666 -0.00805 0.10861 -0.08593 -0.00293 -0.08886 -0.09661 -0.00136 -0.09797 0.17114 0.43501 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 17 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-.9875,-2.3058,-.9569;-.8336,-2.1175,-.0007;-1.9325,-2.178,-1.0825;-.0479,2.3734,1.9005;-.1406,-2.5427,2.0178;1.085,-.183,-1.812;-.9417,2.0007,-1.0377;-.7127,2.7225,-1.631;1.658,-.1244,1.2985;1.2862,.789,1.2637;-.5424,1.1999,-1.4534;1.9141,-.3139,.3905;-.4882,-1.7354,1.6268;.296,-1.1442,1.5366;.5709,2.342,1.1645;.0022,2.2464,.3638;.1845,-.1863,-2.1497;-.2388,-.9699,-1.7247; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 286.6610253467 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 3.196e-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 0.011 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" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-.9875,-2.3058,-.9569;-.8336,-2.1175,-.0007;-1.9325,-2.178,-1.0825;-.0479,2.3734,1.9005;-.1406,-2.5427,2.0178;1.085,-.183,-1.812;-.9417,2.0007,-1.0377;-.7127,2.7225,-1.631;1.658,-.1244,1.2985;1.2862,.789,1.2637;-.5424,1.1999,-1.4534;1.9141,-.3139,.3905;-.4882,-1.7354,1.6268;.296,-1.1442,1.5366;.5709,2.342,1.1645;.0022,2.2464,.3638;.1845,-.1863,-2.1497;-.2388,-.9699,-1.7247; 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 1324 GEPOL Volume 711.1323 GEPOL Surface-area 597.4441 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.71393109 286.66102535 -744.37495644 -1201.54611861 457.17116217 -0.06125208 -912.61101109 454.89708000 2.00619228 29.999988941122 29.999988941122 59.999977882244 -30.074560681007 -2.677700459385 -32.752261140392 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 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 0.0000 0.0000 -530.0321 -530.0285 -530.0214 -530.0145 -530.0046 -529.9945 -30.4161 -30.1826 -30.1688 -29.7368 -29.7133 -29.4776 -15.8923 -15.8787 -15.8491 -15.8078 -15.7768 -15.7665 -13.1181 -12.7691 -12.7166 -11.9189 -11.8475 -11.6006 -10.0183 -9.9749 -9.9391 -9.9269 -9.8966 -9.8473 2.8215 4.3528 4.5560 4.8617 5.3243 6.9041 7.6911 8.3109 9.2155 9.3774 9.7513 10.2311 22.4604 22.9090 23.1104 23.5588 24.1795 24.5315 25.2401 25.3617 25.8079 26.1209 26.1401 26.6379 27.5552 27.7274 28.3854 28.8541 28.9209 29.2081 31.3774 31.7185 31.9000 32.0621 32.4505 33.1657 33.5885 33.8032 35.0699 35.5931 35.7996 39.3252 46.6885 48.1904 48.2446 48.2706 48.3467 48.3568 48.5913 48.6687 48.6968 48.7585 48.7825 48.8876 48.9461 49.0359 49.1639 49.4238 49.5058 49.5504 51.1963 52.6803 53.2967 53.8215 53.8785 54.4708 68.3166 68.6067 69.0334 69.0560 69.4265 69.7094 74.6290 74.7217 75.2664 75.4664 75.8318 75.9938 686.9286 690.6778 691.1999 695.3236 695.8646 696.0222 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.918861 0.460453 0.458092 0.458142 0.458378 0.459939 -0.918821 0.458172 -0.920101 0.460415 0.461416 0.457971 -0.918045 0.460570 -0.918757 0.460461 -0.920296 0.460872 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.9189 0.5395 0.5419 0.5419 0.5416 0.5401 8.9188 0.5418 8.9201 0.5396 0.5386 0.5420 8.9180 0.5394 8.9188 0.5395 8.9203 0.5391 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 1.0000 -0.9189 0.4605 0.4581 0.4581 0.4584 0.4599 -0.9188 0.4582 -0.9201 0.4604 0.4614 0.4580 -0.9180 0.4606 -0.9188 0.4605 -0.9203 0.4609 1.6221 0.8158 0.7740 0.7740 0.7739 0.7756 1.6223 0.7739 1.6221 0.8160 0.8148 0.7785 1.6233 0.8155 1.6227 0.8158 1.6225 0.8156 1.6221 0.8158 0.7740 0.7740 0.7739 0.7756 1.6223 0.7739 1.6221 0.8160 0.8148 0.7785 1.6233 0.8155 1.6227 0.8158 1.6225 0.8156 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6482 0.7756 0.1671 0.1668 0.7755 0.7753 0.7688 0.7753 0.6495 0.1663 0.6498 0.7692 0.1653 0.1672 0.1651 0.6500 0.6486 0.6491 0 1 0 2 0 17 1 12 3 14 4 12 5 16 6 7 6 10 6 15 8 9 8 11 8 13 9 14 10 16 12 13 14 15 16 17 -0.005434804 -457.675862805386 0.11917 -0.00787 0.11129 -0.08284 -0.00225 -0.08509 -0.10187 -0.00179 -0.10367 0.17428 0.44297 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 17 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-.9875,-2.3058,-.9569;-.8336,-2.1175,-.0007;-1.9325,-2.178,-1.0825;-.0479,2.3734,1.9005;-.1406,-2.5427,2.0178;1.085,-.183,-1.812;-.9417,2.0007,-1.0377;-.7127,2.7225,-1.631;1.658,-.1244,1.2985;1.2862,.789,1.2637;-.5424,1.1999,-1.4534;1.9141,-.3139,.3905;-.4882,-1.7354,1.6268;.296,-1.1442,1.5366;.5709,2.342,1.1645;.0022,2.2464,.3638;.1845,-.1863,-2.1497;-.2388,-.9699,-1.7247; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 286.6610253467 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 3.196e-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 0.022 sec Total time needed 0.027 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" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-.9875,-2.3058,-.9569;-.8336,-2.1175,-.0007;-1.9325,-2.178,-1.0825;-.0479,2.3734,1.9005;-.1406,-2.5427,2.0178;1.085,-.183,-1.812;-.9417,2.0007,-1.0377;-.7127,2.7225,-1.631;1.658,-.1244,1.2985;1.2862,.789,1.2637;-.5424,1.1999,-1.4534;1.9141,-.3139,.3905;-.4882,-1.7354,1.6268;.296,-1.1442,1.5366;.5709,2.342,1.1645;.0022,2.2464,.3638;.1845,-.1863,-2.1497;-.2388,-.9699,-1.7247; 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 1324 GEPOL Volume 711.1323 GEPOL Surface-area 597.4441 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.71392928 286.66102535 -744.37495463 -1201.54649483 457.17154020 -0.06122629 -912.61112320 454.89719392 2.00619203 29.999988940106 29.999988940106 59.999977880211 -30.074602065347 -2.677702584099 -32.752304649446 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 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 0.0000 0.0000 -530.0321 -530.0266 -530.0186 -530.0113 -530.0050 -529.9987 -30.4156 -30.1821 -30.1683 -29.7360 -29.7133 -29.4772 -15.8919 -15.8785 -15.8487 -15.8074 -15.7764 -15.7662 -13.1178 -12.7685 -12.7167 -11.9191 -11.8468 -11.6004 -10.0180 -9.9744 -9.9386 -9.9268 -9.8970 -9.8468 2.8220 4.3531 4.5563 4.8620 5.3245 6.9045 7.6913 8.3111 9.2159 9.3774 9.7516 10.2312 22.4607 22.9094 23.1107 23.5589 24.1799 24.5319 25.2405 25.3620 25.8083 26.1214 26.1403 26.6380 27.5556 27.7278 28.3856 28.8543 28.9211 29.2085 31.3777 31.7182 31.9002 32.0627 32.4502 33.1664 33.5886 33.8035 35.0700 35.5937 35.8002 39.3255 46.6889 48.1906 48.2451 48.2710 48.3467 48.3570 48.5918 48.6690 48.6970 48.7585 48.7831 48.8879 48.9464 49.0363 49.1642 49.4240 49.5061 49.5507 51.1964 52.6804 53.2972 53.8217 53.8786 54.4712 68.3171 68.6071 69.0334 69.0558 69.4269 69.7098 74.6294 74.7222 75.2666 75.4665 75.8322 75.9943 686.9290 690.6784 691.2004 695.3237 695.8658 696.0224 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.918879 0.460484 0.458077 0.458125 0.458370 0.459944 -0.918799 0.458182 -0.920080 0.460402 0.461380 0.457960 -0.918034 0.460563 -0.918761 0.460488 -0.920259 0.460839 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.9189 0.5395 0.5419 0.5419 0.5416 0.5401 8.9188 0.5418 8.9201 0.5396 0.5386 0.5420 8.9180 0.5394 8.9188 0.5395 8.9203 0.5392 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 1.0000 -0.9189 0.4605 0.4581 0.4581 0.4584 0.4599 -0.9188 0.4582 -0.9201 0.4604 0.4614 0.4580 -0.9180 0.4606 -0.9188 0.4605 -0.9203 0.4608 1.6221 0.8158 0.7740 0.7740 0.7739 0.7756 1.6223 0.7739 1.6221 0.8160 0.8148 0.7785 1.6232 0.8155 1.6226 0.8158 1.6225 0.8157 1.6221 0.8158 0.7740 0.7740 0.7739 0.7756 1.6223 0.7739 1.6221 0.8160 0.8148 0.7785 1.6232 0.8155 1.6226 0.8158 1.6225 0.8157 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6482 0.7756 0.1671 0.1668 0.7755 0.7753 0.7688 0.7753 0.6496 0.1663 0.6498 0.7692 0.1653 0.1672 0.1651 0.6500 0.6486 0.6492 0 1 0 2 0 17 1 12 3 14 4 12 5 16 6 7 6 10 6 15 8 9 8 11 8 13 9 14 10 16 12 13 14 15 16 17 -0.005434804 -457.675860995014 0.11917 -0.00789 0.11127 -0.08284 -0.00218 -0.08502 -0.10187 -0.00179 -0.10366 0.17423 0.44285