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:-.0109,-1.7575,1.8288;.3844,-1.9507,.9463;-.3548,-2.6036,2.1315;1.5639,.9022,-1.0686;1.4527,-1.2852,-.755;-.2836,2.07,-.9148;-1.4799,2.1273,.3131;-1.7228,1.195,.5205;-2.1581,-.4407,.8281;-1.3944,-.9034,1.2487;-2.2608,2.4916,-.1147;-2.205,-.8229,-.0565;.9819,-2.1468,-.6605;1.6853,-2.8043,-.6188;2.2255,.244,-.7473;2.2965,.4154,.1969;.4111,2.0403,-1.6145;.8647,2.8857,-1.5393; 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 281.5762149171 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 3.136e-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 0.033 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 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:-.0109,-1.7575,1.8288;.3844,-1.9507,.9463;-.3548,-2.6036,2.1315;1.5639,.9022,-1.0686;1.4527,-1.2852,-.755;-.2836,2.07,-.9148;-1.4799,2.1273,.3131;-1.7228,1.195,.5205;-2.1581,-.4407,.8281;-1.3944,-.9034,1.2487;-2.2608,2.4916,-.1147;-2.205,-.8229,-.0565;.9819,-2.1468,-.6605;1.6853,-2.8043,-.6188;2.2255,.244,-.7473;2.2965,.4154,.1969;.4111,2.0403,-1.6145;.8647,2.8857,-1.5393; 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 1337 GEPOL Volume 711.4655 GEPOL Surface-area 601.2280 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.71195225 281.57621492 -739.28816716 -1191.88351987 452.59535271 -0.05793599 -912.59749909 454.88554684 2.00621344 29.999982286228 29.999982286228 59.999964572456 -30.073025871593 -2.677222226310 -32.750248097903 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 -530.0326 -530.0191 -530.0130 -530.0085 -530.0044 -529.9987 -30.3973 -30.1801 -30.1625 -29.7231 -29.7024 -29.4783 -15.9596 -15.8443 -15.8305 -15.7843 -15.7542 -15.6866 -12.9952 -12.8077 -12.5810 -12.0813 -11.9308 -11.5809 -10.0160 -9.9806 -9.9499 -9.9008 -9.8669 -9.8307 3.2526 4.2684 4.4670 5.2802 5.4920 5.5189 7.9193 8.2218 8.3971 9.2691 9.5898 10.3432 22.4792 22.6259 22.9527 23.3580 24.2183 24.8023 25.2353 25.5335 25.7914 26.1446 26.3463 26.9431 27.3780 27.6744 28.0354 28.5808 28.9430 29.4031 31.5864 31.6990 31.9209 32.2011 32.2677 32.5047 33.1275 33.7764 34.0273 35.1863 35.4691 39.6531 46.2135 48.1088 48.2205 48.2691 48.3006 48.4253 48.5122 48.6629 48.7172 48.7423 48.8741 48.9024 48.9320 48.9799 49.1504 49.4591 49.5047 49.5965 51.4542 52.8348 52.9596 53.8905 53.9669 54.1404 67.9705 68.3276 68.7346 69.2111 69.4620 69.9726 74.3138 74.4988 74.9253 75.3186 75.8677 76.0104 686.5499 690.8531 690.9251 695.1711 695.3109 696.0445 -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 -0.917513 0.458050 0.458341 0.462029 0.462088 0.461079 -0.918364 0.461976 -0.916804 0.459791 0.457879 0.455990 -0.918611 0.457615 -0.919126 0.456149 -0.918338 0.457769 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 8.9175 0.5419 0.5417 0.5380 0.5379 0.5389 8.9184 0.5380 8.9168 0.5402 0.5421 0.5440 8.9186 0.5424 8.9191 0.5439 8.9183 0.5422 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 -0.9175 0.4581 0.4583 0.4620 0.4621 0.4611 -0.9184 0.4620 -0.9168 0.4598 0.4579 0.4560 -0.9186 0.4576 -0.9191 0.4561 -0.9183 0.4578 1.6231 0.8183 0.7744 0.8141 0.8128 0.8153 1.6231 0.8139 1.6243 0.8168 0.7742 0.7768 1.6227 0.7750 1.6216 0.7766 1.6230 0.7743 1.6231 0.8183 0.7744 0.8141 0.8128 0.8153 1.6231 0.8139 1.6243 0.8168 0.7742 0.7768 1.6227 0.7750 1.6216 0.7766 1.6230 0.7743 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6509 0.7754 0.1653 0.1645 0.6494 0.1657 0.6501 0.1637 0.1645 0.6505 0.6523 0.7754 0.1625 0.6529 0.7758 0.7761 0.7757 0.7755 0 1 0 2 0 9 1 12 3 14 3 16 4 12 4 14 5 6 5 16 6 7 6 10 7 8 8 9 8 11 12 13 14 15 16 17 -0.005131403 -457.673882261422 0.07228 -0.00809 0.06419 -0.45224 0.00084 -0.45139 0.06752 0.00452 0.07204 0.46159 1.17327 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:-.0113,-1.759,1.8273;.3838,-1.9517,.9449;-.3563,-2.6049,2.1291;1.5633,.9015,-1.0691;1.4527,-1.2832,-.752;-.2828,2.0693,-.9134;-1.4785,2.125,.314;-1.7234,1.1928,.5201;-2.1577,-.441,.8281;-1.3934,-.9033,1.2451;-2.2586,2.4916,-.1132;-2.2067,-.8213,-.0547;.9812,-2.1448,-.6594;1.6832,-2.8014,-.613;2.2258,.2442,-.7487;2.3004,.4187,.1946;.4106,2.0391,-1.6142;.8635,2.8848,-1.5413; 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 281.7011409044 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 3.124e-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 0.008 sec Total time needed 0.013 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:-.0113,-1.759,1.8273;.3838,-1.9517,.9449;-.3563,-2.6049,2.1291;1.5633,.9015,-1.0691;1.4527,-1.2832,-.752;-.2828,2.0693,-.9134;-1.4785,2.125,.314;-1.7234,1.1928,.5201;-2.1577,-.441,.8281;-1.3934,-.9033,1.2451;-2.2586,2.4916,-.1132;-2.2067,-.8213,-.0547;.9812,-2.1448,-.6594;1.6832,-2.8014,-.613;2.2258,.2442,-.7487;2.3004,.4187,.1946;.4106,2.0391,-1.6142;.8635,2.8848,-1.5413; 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 1336 GEPOL Volume 711.1198 GEPOL Surface-area 600.8171 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -457.71204111 281.70114090 -739.41318202 -1192.12824544 452.71506342 -0.05795124 -912.61333788 454.90129677 2.00617880 29.999982367503 29.999982367503 59.999964735005 -30.074785644414 -2.677419769355 -32.752205413769 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 -530.0353 -530.0233 -530.0119 -530.0079 -530.0065 -530.0043 -30.4073 -30.1861 -30.1744 -29.7254 -29.7168 -29.4854 -15.9649 -15.8467 -15.8330 -15.7927 -15.7724 -15.6963 -12.9997 -12.8137 -12.5838 -12.0863 -11.9336 -11.5844 -10.0209 -9.9827 -9.9526 -9.9075 -9.8665 -9.8330 3.2589 4.2727 4.4725 5.2896 5.4985 5.5254 7.9263 8.2343 8.4088 9.2861 9.6004 10.3563 22.4730 22.6182 22.9559 23.3576 24.2243 24.8106 25.2387 25.5334 25.7930 26.1459 26.3467 26.9417 27.3813 27.6799 28.0393 28.5937 28.9432 29.4100 31.6101 31.7114 31.9282 32.2065 32.2757 32.5222 33.1368 33.7801 34.0285 35.1856 35.4747 39.6570 46.2282 48.0947 48.2194 48.2709 48.2954 48.4190 48.5102 48.6612 48.7178 48.7338 48.8645 48.9005 48.9279 48.9784 49.1514 49.4545 49.5053 49.5966 51.4515 52.8350 52.9580 53.8857 53.9596 54.1379 68.0095 68.3664 68.7716 69.2439 69.4918 70.0033 74.3441 74.5255 74.9685 75.3542 75.9080 76.0498 686.5609 690.8703 690.9419 695.1934 695.3272 696.0612 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 -0.917754 0.458128 0.458217 0.462114 0.462239 0.461137 -0.918482 0.462153 -0.916905 0.459885 0.457848 0.456128 -0.918771 0.457641 -0.919090 0.456180 -0.918423 0.457753 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 8.9178 0.5419 0.5418 0.5379 0.5378 0.5389 8.9185 0.5378 8.9169 0.5401 0.5422 0.5439 8.9188 0.5424 8.9191 0.5438 8.9184 0.5422 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 -0.9178 0.4581 0.4582 0.4621 0.4622 0.4611 -0.9185 0.4622 -0.9169 0.4599 0.4578 0.4561 -0.9188 0.4576 -0.9191 0.4562 -0.9184 0.4578 1.6227 0.8182 0.7745 0.8140 0.8127 0.8152 1.6230 0.8136 1.6242 0.8169 0.7743 0.7766 1.6226 0.7749 1.6217 0.7765 1.6229 0.7744 1.6227 0.8182 0.7745 0.8140 0.8127 0.8152 1.6230 0.8136 1.6242 0.8169 0.7743 0.7766 1.6226 0.7749 1.6217 0.7765 1.6229 0.7744 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.6505 0.7756 0.1654 0.1649 0.6492 0.1658 0.6497 0.1640 0.1646 0.6503 0.6520 0.7754 0.1625 0.6529 0.7757 0.7760 0.7757 0.7755 0 1 0 2 0 9 1 12 3 14 3 16 4 12 4 14 5 6 5 16 6 7 6 10 7 8 8 9 8 11 12 13 14 15 16 17 -0.005134362 -457.673956213390 0.07099 -0.00789 0.06310 -0.44462 0.00137 -0.44326 0.06900 0.00305 0.07206 0.45349 1.15267 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:-.0132,-1.7614,1.8265;.3829,-1.9515,.9439;-.3587,-2.6081,2.1255;1.5646,.9019,-1.0713;1.4516,-1.2788,-.7498;-.2824,2.0665,-.9127;-1.4757,2.1231,.3154;-1.7199,1.1904,.5212;-2.1583,-.44,.8275;-1.3965,-.9049,1.2444;-2.256,2.4894,-.1115;-2.2093,-.8202,-.0543;.9805,-2.1407,-.6561;1.6819,-2.7969,-.6067;2.2273,.2446,-.7511;2.3052,.4226,.1912;.4098,2.0372,-1.6148;.8619,2.8833,-1.543; 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 281.8142096222 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 3.114e-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:-.0132,-1.7614,1.8265;.3829,-1.9515,.9439;-.3587,-2.6081,2.1255;1.5646,.9019,-1.0713;1.4516,-1.2788,-.7498;-.2824,2.0665,-.9127;-1.4757,2.1231,.3154;-1.7199,1.1904,.5212;-2.1583,-.44,.8275;-1.3965,-.9049,1.2444;-2.256,2.4894,-.1115;-2.2093,-.8202,-.0543;.9805,-2.1407,-.6561;1.6819,-2.7969,-.6067;2.2273,.2446,-.7511;2.3052,.4226,.1912;.4098,2.0372,-1.6148;.8619,2.8833,-1.543; 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 1336 GEPOL Volume 710.8343 GEPOL Surface-area 600.5131 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.71209180 281.81420962 -739.52630143 -1192.35025990 452.82395848 -0.05792886 -912.61758774 454.90549594 2.00616962 29.999982079394 29.999982079394 59.999964158787 -30.075373746721 -2.677556732566 -32.752930479287 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 -530.0385 -530.0109 -530.0097 -530.0064 -530.0038 -530.0028 -30.4106 -30.1881 -30.1770 -29.7217 -29.7212 -29.4846 -15.9639 -15.8467 -15.8344 -15.7982 -15.7777 -15.7008 -13.0024 -12.8183 -12.5825 -12.0870 -11.9312 -11.5826 -10.0196 -9.9819 -9.9510 -9.9092 -9.8636 -9.8324 3.2641 4.2772 4.4744 5.2967 5.5012 5.5306 7.9304 8.2416 8.4231 9.3023 9.6103 10.3686 22.4708 22.6061 22.9570 23.3566 24.2275 24.8138 25.2367 25.5298 25.7903 26.1407 26.3456 26.9414 27.3852 27.6801 28.0353 28.6020 28.9538 29.4149 31.6310 31.7205 31.9450 32.2138 32.2787 32.5365 33.1417 33.7841 34.0297 35.1842 35.4939 39.6777 46.2420 48.0913 48.2186 48.2756 48.2943 48.4176 48.5119 48.6633 48.7187 48.7310 48.8615 48.9017 48.9266 48.9849 49.1552 49.4562 49.5094 49.6019 51.4433 52.8285 52.9610 53.8786 53.9538 54.1324 68.0244 68.3804 68.8000 69.2561 69.5012 70.0157 74.3721 74.5714 74.9954 75.3992 75.9402 76.0724 686.5705 690.8903 690.9593 695.2261 695.3380 696.0825 -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 -0.918085 0.458097 0.458094 0.462168 0.462339 0.461160 -0.918568 0.462222 -0.916647 0.459877 0.457804 0.456171 -0.918730 0.457647 -0.919001 0.456198 -0.918480 0.457735 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 8.9181 0.5419 0.5419 0.5378 0.5377 0.5388 8.9186 0.5378 8.9166 0.5401 0.5422 0.5438 8.9187 0.5424 8.9190 0.5438 8.9185 0.5423 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 -0.9181 0.4581 0.4581 0.4622 0.4623 0.4612 -0.9186 0.4622 -0.9166 0.4599 0.4578 0.4562 -0.9187 0.4576 -0.9190 0.4562 -0.9185 0.4577 1.6221 0.8182 0.7746 0.8140 0.8126 0.8152 1.6229 0.8136 1.6246 0.8170 0.7743 0.7765 1.6228 0.7749 1.6220 0.7765 1.6229 0.7744 1.6221 0.8182 0.7746 0.8140 0.8126 0.8152 1.6229 0.8136 1.6246 0.8170 0.7743 0.7765 1.6228 0.7749 1.6220 0.7765 1.6229 0.7744 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6499 0.7757 0.1653 0.1655 0.6490 0.1659 0.6493 0.1643 0.1648 0.6500 0.6516 0.7754 0.1628 0.6531 0.7757 0.7760 0.7757 0.7755 0 1 0 2 0 9 1 12 3 14 3 16 4 12 4 14 5 6 5 16 6 7 6 10 7 8 8 9 8 11 12 13 14 15 16 17 -0.005137301 -457.673972624413 0.07052 -0.00786 0.06266 -0.44264 0.00178 -0.44087 0.06833 0.00129 0.06962 0.45071 1.14561 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:-.0132,-1.7614,1.8265;.3829,-1.9515,.9439;-.3587,-2.6081,2.1255;1.5646,.9019,-1.0713;1.4516,-1.2788,-.7498;-.2824,2.0665,-.9127;-1.4757,2.1231,.3154;-1.7199,1.1904,.5212;-2.1583,-.44,.8275;-1.3965,-.9049,1.2444;-2.256,2.4894,-.1115;-2.2093,-.8202,-.0543;.9805,-2.1407,-.6561;1.6819,-2.7969,-.6067;2.2273,.2446,-.7511;2.3052,.4226,.1912;.4098,2.0372,-1.6148;.8619,2.8833,-1.543; 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 281.8142096222 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 3.114e-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:-.0132,-1.7614,1.8265;.3829,-1.9515,.9439;-.3587,-2.6081,2.1255;1.5646,.9019,-1.0713;1.4516,-1.2788,-.7498;-.2824,2.0665,-.9127;-1.4757,2.1231,.3154;-1.7199,1.1904,.5212;-2.1583,-.44,.8275;-1.3965,-.9049,1.2444;-2.256,2.4894,-.1115;-2.2093,-.8202,-.0543;.9805,-2.1407,-.6561;1.6819,-2.7969,-.6067;2.2273,.2446,-.7511;2.3052,.4226,.1912;.4098,2.0372,-1.6148;.8619,2.8833,-1.543; 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 1336 GEPOL Volume 710.8343 GEPOL Surface-area 600.5131 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.71206202 281.81420962 -739.52627164 -1192.34977377 452.82350213 -0.05794013 -912.61660680 454.90454478 2.00617166 29.999982090113 29.999982090113 59.999964180226 -30.075442838809 -2.677562358970 -32.753005197779 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 -530.0214 -530.0173 -530.0102 -530.0073 -530.0059 -529.9992 -30.4097 -30.1867 -30.1769 -29.7221 -29.7192 -29.4839 -15.9637 -15.8473 -15.8344 -15.7957 -15.7766 -15.7005 -13.0018 -12.8174 -12.5818 -12.0861 -11.9309 -11.5821 -10.0181 -9.9811 -9.9503 -9.9069 -9.8639 -9.8319 3.2646 4.2772 4.4751 5.2968 5.5019 5.5311 7.9310 8.2424 8.4232 9.3025 9.6109 10.3689 22.4716 22.6064 22.9570 23.3569 24.2277 24.8144 25.2379 25.5295 25.7908 26.1411 26.3458 26.9418 27.3859 27.6805 28.0359 28.6023 28.9540 29.4153 31.6311 31.7222 31.9458 32.2137 32.2796 32.5370 33.1426 33.7845 34.0304 35.1845 35.4949 39.6783 46.2427 48.0946 48.2184 48.2751 48.2949 48.4183 48.5117 48.6637 48.7186 48.7327 48.8631 48.9015 48.9270 48.9855 49.1556 49.4576 49.5091 49.6022 51.4437 52.8295 52.9615 53.8784 53.9542 54.1337 68.0256 68.3819 68.8002 69.2565 69.5014 70.0161 74.3727 74.5717 74.9962 75.4002 75.9404 76.0727 686.5722 690.8890 690.9643 695.2257 695.3414 696.0838 -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 -0.918232 0.458209 0.458032 0.462203 0.462376 0.461180 -0.918649 0.462268 -0.916545 0.459836 0.457806 0.456192 -0.918776 0.457669 -0.919016 0.456221 -0.918513 0.457738 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 8.9182 0.5418 0.5420 0.5378 0.5376 0.5388 8.9186 0.5377 8.9165 0.5402 0.5422 0.5438 8.9188 0.5423 8.9190 0.5438 8.9185 0.5423 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 -0.9182 0.4582 0.4580 0.4622 0.4624 0.4612 -0.9186 0.4623 -0.9165 0.4598 0.4578 0.4562 -0.9188 0.4577 -0.9190 0.4562 -0.9185 0.4577 1.6220 0.8181 0.7747 0.8139 0.8126 0.8152 1.6228 0.8135 1.6247 0.8170 0.7743 0.7765 1.6228 0.7748 1.6220 0.7765 1.6228 0.7744 1.6220 0.8181 0.7747 0.8139 0.8126 0.8152 1.6228 0.8135 1.6247 0.8170 0.7743 0.7765 1.6228 0.7748 1.6220 0.7765 1.6228 0.7744 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6497 0.7757 0.1653 0.1656 0.6490 0.1659 0.6491 0.1644 0.1649 0.6500 0.6515 0.7754 0.1629 0.6532 0.7756 0.7759 0.7757 0.7755 0 1 0 2 0 9 1 12 3 14 3 16 4 12 4 14 5 6 5 16 6 7 6 10 7 8 8 9 8 11 12 13 14 15 16 17 -0.005137301 -457.673942841937 0.07052 -0.00779 0.06273 -0.44264 0.00172 -0.44093 0.06833 0.00057 0.06890 0.45066 1.14550