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 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.9071,-.0895,-1.9087;-.0655,-.5776,-1.7835;-.6949,.8433,-1.6876;1.6626,1.6906,.9888;-.4319,-.3284,1.9549;-1.1842,-.5419,1.339;-2.3506,-.8457,.2032;-1.8604,-.5836,-.6262;-.765,-.4633,2.8477;-3.0036,-.1373,.3289;.7858,2.0118,1.2225;.3147,1.2125,1.5386;1.4432,-1.4674,-1.539;2.1386,-.8625,-1.8196;1.5662,-1.5625,-.5676;-.308,2.5014,-1.2276;.426,2.7965,-1.7893;.0921,2.3543,-.3403;1.7485,-1.7383,1.1532;.9569,-1.2719,1.4984;1.5899,-2.6685,1.3437; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 383.6193369606 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 3.096e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.005 sec Total time needed 0.010 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" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.9071,-.0895,-1.9087;-.0655,-.5776,-1.7835;-.6949,.8433,-1.6876;1.6626,1.6906,.9888;-.4319,-.3284,1.9549;-1.1842,-.5419,1.339;-2.3506,-.8457,.2032;-1.8604,-.5836,-.6262;-.765,-.4633,2.8477;-3.0036,-.1373,.3289;.7858,2.0118,1.2225;.3147,1.2125,1.5386;1.4432,-1.4674,-1.539;2.1386,-.8625,-1.8196;1.5662,-1.5625,-.5676;-.308,2.5014,-1.2276;.426,2.7965,-1.7893;.0921,2.3543,-.3403;1.7485,-1.7383,1.1532;.9569,-1.2719,1.4984;1.5899,-2.6685,1.3437; 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 1543 GEPOL Volume 820.5671 GEPOL Surface-area 674.5026 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00641288 383.61933696 -917.62574984 -1500.33618328 582.71043344 -0.06809539 -1064.65132538 530.64491250 2.00633475 35.000015303786 35.000015303786 70.000030607572 -35.078896149539 -3.126531260771 -38.205427410309 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3568 -530.0958 -530.0601 -530.0537 -529.9953 -529.9632 -529.6394 -30.5277 -30.1665 -30.0960 -30.0175 -29.7130 -29.6017 -29.2815 -16.2168 -15.9594 -15.8541 -15.7896 -15.7677 -15.7065 -15.6032 -13.1818 -12.9013 -12.6523 -12.1917 -11.9581 -11.8489 -11.4803 -10.2151 -10.0301 -9.9759 -9.9333 -9.8736 -9.8000 -9.6297 2.9766 4.3464 4.4665 4.7283 5.4020 5.4882 6.7329 7.9641 8.0729 8.7843 9.4005 9.5280 10.0535 10.1463 22.2345 22.5485 23.3177 23.5601 23.8493 24.2219 24.3941 25.0225 25.2563 25.5462 26.1506 26.5940 27.0427 27.1842 27.3566 27.7846 27.9235 28.3855 28.7514 29.3239 30.9140 31.1867 31.4532 31.8208 32.1461 32.5229 32.7905 33.2864 33.4327 33.8299 33.9242 35.4750 36.0037 37.6330 40.1773 47.2696 47.8667 48.0083 48.2224 48.2988 48.4094 48.4537 48.5431 48.6383 48.7019 48.7221 48.7416 48.7647 48.8857 48.9735 49.0525 49.1367 49.3639 49.4671 49.5442 50.9767 51.8121 52.0952 53.3141 54.0247 54.1226 54.7510 55.4213 67.6841 68.3932 69.0574 69.1695 69.2871 70.0203 71.8602 74.0781 74.3451 75.0141 75.0414 75.4644 75.9842 76.3904 687.5908 689.1818 690.6703 694.7303 694.9853 695.8392 696.7576 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.960043 0.450002 0.448861 0.458544 -0.901521 0.473576 -0.919072 0.462600 0.471554 0.458074 -0.912353 0.466115 -0.918398 0.456211 0.458045 -0.916765 0.456457 0.458383 -0.915892 0.466370 0.459253 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.9600 0.5500 0.5511 0.5415 8.9015 0.5264 8.9191 0.5374 0.5284 0.5419 8.9124 0.5339 8.9184 0.5438 0.5420 8.9168 0.5435 0.5416 8.9159 0.5336 0.5407 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9600 0.4500 0.4489 0.4585 -0.9015 0.4736 -0.9191 0.4626 0.4716 0.4581 -0.9124 0.4661 -0.9184 0.4562 0.4580 -0.9168 0.4565 0.4584 -0.9159 0.4664 0.4593 1.5785 0.8250 0.8272 0.7741 1.6896 0.8025 1.6270 0.8141 0.7627 0.7744 1.6319 0.8061 1.6174 0.7758 0.8179 1.6200 0.7762 0.8167 1.6263 0.8056 0.7736 1.5785 0.8250 0.8272 0.7741 1.6896 0.8025 1.6270 0.8141 0.7627 0.7744 1.6319 0.8061 1.6174 0.7758 0.8179 1.6200 0.7762 0.8167 1.6263 0.8056 0.7736 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.6728 0.6711 0.1841 0.1522 0.1544 0.7743 0.6110 0.7603 0.1357 0.1406 0.1878 0.6307 0.7748 0.6698 0.1571 0.7769 0.6583 0.1597 0.7769 0.6587 0.6624 0.7745 0 1 0 2 0 7 1 12 2 15 3 10 4 5 4 8 4 11 4 19 5 6 6 7 6 9 10 11 10 17 12 13 12 14 14 18 15 16 15 17 18 19 18 20 -0.006984927 -533.957897008082 1.01012 0.04810 1.05822 0.11676 -0.02234 0.09443 1.29365 0.36699 1.66064 1.97142 5.01094 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 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.9083,-.091,-1.9065;-.066,-.5799,-1.7862;-.6918,.8419,-1.6922;1.6637,1.6905,.9908;-.4325,-.3289,1.9528;-1.1873,-.5356,1.3391;-2.3481,-.8392,.2014;-1.8511,-.5769,-.6192;-.7644,-.461,2.8465;-2.997,-.137,.3227;.7859,2.0103,1.2216;.315,1.21,1.5352;1.4439,-1.4674,-1.5392;2.1356,-.8579,-1.8135;1.5683,-1.5686,-.5687;-.3138,2.5016,-1.2233;.4194,2.7801,-1.7818;.0876,2.3541,-.3374;1.7498,-1.7381,1.1515;.9604,-1.2681,1.4965;1.5841,-2.667,1.3391; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 383.9647981178 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 3.060e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.005 sec Total time needed 0.011 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" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.9083,-.091,-1.9065;-.066,-.5799,-1.7862;-.6918,.8419,-1.6922;1.6637,1.6905,.9908;-.4325,-.3289,1.9528;-1.1873,-.5356,1.3391;-2.3481,-.8392,.2014;-1.8511,-.5769,-.6192;-.7644,-.461,2.8465;-2.997,-.137,.3227;.7859,2.0103,1.2216;.315,1.21,1.5352;1.4439,-1.4674,-1.5392;2.1356,-.8579,-1.8135;1.5683,-1.5686,-.5687;-.3138,2.5016,-1.2233;.4194,2.7801,-1.7818;.0876,2.3541,-.3374;1.7498,-1.7381,1.1515;.9604,-1.2681,1.4965;1.5841,-2.667,1.3391; 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 1544 GEPOL Volume 819.6291 GEPOL Surface-area 673.7317 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00660805 383.96479812 -917.97140617 -1500.97010157 582.99869540 -0.06804993 -1064.68939316 530.68278510 2.00626330 35.000015645706 35.000015645706 70.000031291411 -35.084426135404 -3.127066380025 -38.211492515429 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3515 -530.0933 -530.0542 -530.0038 -529.9612 -529.9553 -529.6447 -30.5420 -30.1819 -30.1143 -30.0487 -29.7344 -29.6223 -29.2990 -16.2276 -15.9667 -15.8605 -15.8018 -15.7805 -15.7517 -15.6128 -13.1878 -12.9093 -12.6611 -12.2038 -11.9740 -11.8529 -11.4850 -10.2141 -10.0311 -9.9773 -9.9330 -9.8749 -9.8033 -9.6366 2.9884 4.3751 4.5000 4.7556 5.4285 5.5186 6.7714 7.9724 8.0907 8.8319 9.4063 9.5504 10.0942 10.1664 22.2193 22.5395 23.3037 23.5573 23.8557 24.2199 24.4106 25.0529 25.2746 25.6068 26.1433 26.6043 27.0674 27.1988 27.3728 27.8256 27.9394 28.4057 28.7712 29.3555 30.9185 31.2097 31.4642 31.8282 32.2225 32.5349 32.7999 33.3489 33.4716 33.8440 33.9399 35.5000 36.0591 37.6722 40.2125 47.3021 47.8690 48.0174 48.2197 48.2858 48.4015 48.4454 48.5350 48.6251 48.6888 48.7129 48.7348 48.7630 48.8770 48.9584 49.0404 49.1343 49.3644 49.4649 49.5537 50.9666 51.7900 52.0564 53.3125 54.0209 54.1416 54.7617 55.4318 67.7762 68.4858 69.1898 69.2977 69.4338 70.0640 71.8743 74.1544 74.3662 75.0405 75.1647 75.6313 75.9997 76.5427 687.6387 689.2356 690.6976 694.8008 695.0141 695.8553 696.8074 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.959862 0.450163 0.448789 0.458528 -0.901780 0.473799 -0.919187 0.462773 0.471517 0.457940 -0.912515 0.466186 -0.918304 0.456088 0.457972 -0.916393 0.456149 0.458126 -0.915642 0.466366 0.459289 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.9599 0.5498 0.5512 0.5415 8.9018 0.5262 8.9192 0.5372 0.5285 0.5421 8.9125 0.5338 8.9183 0.5439 0.5420 8.9164 0.5439 0.5419 8.9156 0.5336 0.5407 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9599 0.4502 0.4488 0.4585 -0.9018 0.4738 -0.9192 0.4628 0.4715 0.4579 -0.9125 0.4662 -0.9183 0.4561 0.4580 -0.9164 0.4561 0.4581 -0.9156 0.4664 0.4593 1.5788 0.8248 0.8272 0.7741 1.6892 0.8023 1.6266 0.8144 0.7627 0.7744 1.6317 0.8060 1.6176 0.7759 0.8180 1.6207 0.7762 0.8171 1.6269 0.8057 0.7735 1.5788 0.8248 0.8272 0.7741 1.6892 0.8023 1.6266 0.8144 0.7627 0.7744 1.6317 0.8060 1.6176 0.7759 0.8180 1.6207 0.7762 0.8171 1.6269 0.8057 0.7735 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.6727 0.6713 0.1848 0.1522 0.1543 0.7743 0.6106 0.7603 0.1359 0.1403 0.1880 0.6305 0.7749 0.6695 0.1573 0.7770 0.6583 0.1599 0.7772 0.6593 0.6628 0.7744 0 1 0 2 0 7 1 12 2 15 3 10 4 5 4 8 4 11 4 19 5 6 6 7 6 9 10 11 10 17 12 13 12 14 14 18 15 16 15 17 18 19 18 20 -0.006996551 -533.958114960989 1.01771 0.04740 1.06511 0.10853 -0.02242 0.08611 1.29387 0.36551 1.65939 1.97368 5.01671 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 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.9066,-.0937,-1.9091;-.0626,-.5787,-1.7855;-.6955,.8398,-1.6926;1.6648,1.6906,.9916;-.4316,-.3273,1.9528;-1.1857,-.5363,1.3392;-2.3453,-.8322,.2005;-1.8473,-.5748,-.6197;-.7636,-.4572,2.8467;-2.994,-.1319,.3188;.7866,2.0096,1.2216;.3161,1.2088,1.5347;1.4459,-1.4689,-1.5391;2.1338,-.8543,-1.8104;1.5679,-1.5668,-.5679;-.3194,2.5,-1.2194;.4167,2.7659,-1.7779;.0819,2.3517,-.3338;1.7506,-1.7386,1.1508;.9615,-1.2667,1.4937;1.5791,-2.6671,1.3345; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 384.1282333394 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 3.049e-02 Time for diagonalization 0.005 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 0.015 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" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.9066,-.0937,-1.9091;-.0626,-.5787,-1.7855;-.6955,.8398,-1.6926;1.6648,1.6906,.9916;-.4316,-.3273,1.9528;-1.1857,-.5363,1.3392;-2.3453,-.8322,.2005;-1.8473,-.5748,-.6197;-.7636,-.4572,2.8467;-2.994,-.1319,.3188;.7866,2.0096,1.2216;.3161,1.2088,1.5347;1.4459,-1.4689,-1.5391;2.1338,-.8543,-1.8104;1.5679,-1.5668,-.5679;-.3194,2.5,-1.2194;.4167,2.7659,-1.7779;.0819,2.3517,-.3338;1.7506,-1.7386,1.1508;.9615,-1.2667,1.4937;1.5791,-2.6671,1.3345; 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 1541 GEPOL Volume 819.3592 GEPOL Surface-area 673.5334 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00665146 384.12823334 -918.13488480 -1501.28003352 583.14514872 -0.06819104 -1064.71352443 530.70687297 2.00621770 35.000016461499 35.000016461499 70.000032922997 -35.086831302170 -3.127266015901 -38.214097318071 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3524 -530.0919 -530.0604 -530.0325 -529.9799 -529.9607 -529.6461 -30.5499 -30.1899 -30.1243 -30.0641 -29.7436 -29.6316 -29.3069 -16.2362 -15.9685 -15.8638 -15.8126 -15.7830 -15.7666 -15.6194 -13.1940 -12.9095 -12.6684 -12.2121 -11.9869 -11.8606 -11.4915 -10.2177 -10.0354 -9.9794 -9.9408 -9.8781 -9.8096 -9.6407 2.9874 4.3781 4.5050 4.7625 5.4346 5.5253 6.7776 7.9783 8.0921 8.8433 9.4091 9.5577 10.1017 10.1725 22.2143 22.5313 23.3023 23.5488 23.8551 24.2116 24.4119 25.0497 25.2761 25.6172 26.1409 26.6007 27.0755 27.2023 27.3751 27.8336 27.9392 28.4155 28.7783 29.3639 30.9161 31.2224 31.4677 31.8334 32.2354 32.5219 32.8022 33.3608 33.4916 33.8496 33.9378 35.5128 36.0800 37.6710 40.2426 47.3033 47.8701 48.0210 48.2116 48.2777 48.3933 48.4408 48.5357 48.6138 48.6848 48.7119 48.7338 48.7631 48.8721 48.9510 49.0335 49.1321 49.3643 49.4605 49.5493 50.9677 51.7681 52.0226 53.2988 54.0204 54.1416 54.7591 55.4445 67.7904 68.4974 69.1895 69.3354 69.4703 70.0816 71.8645 74.1999 74.3896 75.0377 75.1909 75.6645 75.9989 76.5906 687.6464 689.2366 690.7084 694.8093 695.0269 695.8563 696.8122 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.959569 0.450076 0.448764 0.458489 -0.901922 0.474195 -0.920297 0.463150 0.471540 0.458436 -0.912687 0.466292 -0.918373 0.456083 0.457981 -0.916935 0.456299 0.458222 -0.915506 0.466400 0.459359 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.9596 0.5499 0.5512 0.5415 8.9019 0.5258 8.9203 0.5368 0.5285 0.5416 8.9127 0.5337 8.9184 0.5439 0.5420 8.9169 0.5437 0.5418 8.9155 0.5336 0.5406 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9596 0.4501 0.4488 0.4585 -0.9019 0.4742 -0.9203 0.4632 0.4715 0.4584 -0.9127 0.4663 -0.9184 0.4561 0.4580 -0.9169 0.4563 0.4582 -0.9155 0.4664 0.4594 1.5792 0.8249 0.8271 0.7741 1.6891 0.8018 1.6251 0.8143 0.7627 0.7740 1.6316 0.8059 1.6176 0.7758 0.8180 1.6203 0.7760 0.8171 1.6273 0.8057 0.7734 1.5792 0.8249 0.8271 0.7741 1.6891 0.8018 1.6251 0.8143 0.7627 0.7740 1.6316 0.8059 1.6176 0.7758 0.8180 1.6203 0.7760 0.8171 1.6273 0.8057 0.7734 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.6726 0.6715 0.1852 0.1523 0.1541 0.7744 0.6105 0.7603 0.1363 0.1401 0.1876 0.6299 0.7745 0.6690 0.1575 0.7771 0.6581 0.1602 0.7771 0.6592 0.6629 0.7744 0 1 0 2 0 7 1 12 2 15 3 10 4 5 4 8 4 11 4 19 5 6 6 7 6 9 10 11 10 17 12 13 12 14 14 18 15 16 15 17 18 19 18 20 -0.007005537 -533.958142018666 1.00954 0.04682 1.05636 0.10407 -0.02355 0.08052 1.29448 0.36614 1.66061 1.96978 5.00677 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 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.9057,-.0968,-1.9129;-.0631,-.5849,-1.7913;-.6916,.835,-1.6936;1.6656,1.691,.9925;-.4301,-.3257,1.9531;-1.187,-.5258,1.3397;-2.3417,-.8254,.1991;-1.844,-.57,-.6214;-.762,-.4533,2.8474;-2.9926,-.1271,.3168;.7871,2.0086,1.2233;.318,1.207,1.5365;1.4476,-1.4661,-1.5399;2.1352,-.8486,-1.8055;1.5698,-1.5707,-.5692;-.327,2.4954,-1.2128;.4095,2.7538,-1.774;.0777,2.3466,-.3288;1.7499,-1.7386,1.1479;.9621,-1.2658,1.4918;1.5753,-2.6668,1.3307; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 384.3401224158 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 3.040e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.004 sec Total time needed 0.010 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" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.9057,-.0968,-1.9129;-.0631,-.5849,-1.7913;-.6916,.835,-1.6936;1.6656,1.691,.9925;-.4301,-.3257,1.9531;-1.187,-.5258,1.3397;-2.3417,-.8254,.1991;-1.844,-.57,-.6214;-.762,-.4533,2.8474;-2.9926,-.1271,.3168;.7871,2.0086,1.2233;.318,1.207,1.5365;1.4476,-1.4661,-1.5399;2.1352,-.8486,-1.8055;1.5698,-1.5707,-.5692;-.327,2.4954,-1.2128;.4095,2.7538,-1.774;.0777,2.3466,-.3288;1.7499,-1.7386,1.1479;.9621,-1.2658,1.4918;1.5753,-2.6668,1.3307; 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 1541 GEPOL Volume 818.9399 GEPOL Surface-area 673.0382 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00671631 384.34012242 -918.34683872 -1501.69449816 583.34765944 -0.06824676 -1064.71291719 530.70620089 2.00621910 35.000015145225 35.000015145225 70.000030290451 -35.087022477269 -3.127408758800 -38.214431236069 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3505 -530.0887 -530.0630 -530.0171 -529.9718 -529.9591 -529.6438 -30.5508 -30.1908 -30.1249 -30.0641 -29.7420 -29.6296 -29.3058 -16.2381 -15.9688 -15.8613 -15.8147 -15.7743 -15.7651 -15.6253 -13.1945 -12.9083 -12.6711 -12.2097 -11.9955 -11.8580 -11.4890 -10.2143 -10.0341 -9.9789 -9.9379 -9.8760 -9.8078 -9.6400 2.9899 4.3805 4.5077 4.7676 5.4377 5.5289 6.7855 7.9845 8.1010 8.8546 9.4160 9.5692 10.1199 10.1836 22.2121 22.5191 23.2812 23.5457 23.8540 24.2069 24.4231 25.0471 25.2825 25.6125 26.1302 26.6110 27.0902 27.2018 27.3799 27.8417 27.9373 28.4149 28.7816 29.3724 30.9083 31.2418 31.4712 31.8476 32.2347 32.5224 32.8098 33.3842 33.5029 33.8643 33.9382 35.5224 36.0969 37.6875 40.2726 47.3193 47.8756 48.0293 48.2160 48.2789 48.3937 48.4481 48.5389 48.6121 48.6862 48.7125 48.7296 48.7647 48.8712 48.9507 49.0345 49.1343 49.3685 49.4647 49.5601 50.9612 51.7401 52.0070 53.2925 54.0170 54.1444 54.7508 55.4469 67.8149 68.5175 69.1749 69.3643 69.4942 70.0894 71.8768 74.2372 74.3734 75.0657 75.2077 75.7014 76.0433 76.6577 687.6572 689.2540 690.7280 694.8536 695.0468 695.8733 696.8418 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.959693 0.450237 0.448618 0.458440 -0.902018 0.474282 -0.920163 0.463122 0.471562 0.458414 -0.912907 0.466433 -0.918441 0.456025 0.458053 -0.916738 0.456138 0.458099 -0.915326 0.466441 0.459422 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.9597 0.5498 0.5514 0.5416 8.9020 0.5257 8.9202 0.5369 0.5284 0.5416 8.9129 0.5336 8.9184 0.5440 0.5419 8.9167 0.5439 0.5419 8.9153 0.5336 0.5406 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9597 0.4502 0.4486 0.4584 -0.9020 0.4743 -0.9202 0.4631 0.4716 0.4584 -0.9129 0.4664 -0.9184 0.4560 0.4581 -0.9167 0.4561 0.4581 -0.9153 0.4664 0.4594 1.5791 0.8249 0.8273 0.7742 1.6890 0.8017 1.6252 0.8144 0.7627 0.7740 1.6314 0.8058 1.6177 0.7759 0.8179 1.6206 0.7760 0.8173 1.6277 0.8057 0.7733 1.5791 0.8249 0.8273 0.7742 1.6890 0.8017 1.6252 0.8144 0.7627 0.7740 1.6314 0.8058 1.6177 0.7759 0.8179 1.6206 0.7760 0.8173 1.6277 0.8057 0.7733 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.6724 0.6712 0.1856 0.1525 0.1544 0.7744 0.6099 0.7602 0.1369 0.1399 0.1881 0.6295 0.7745 0.6682 0.1579 0.7771 0.6578 0.1605 0.7772 0.6590 0.6631 0.7744 0 1 0 2 0 7 1 12 2 15 3 10 4 5 4 8 4 11 4 19 5 6 6 7 6 9 10 11 10 17 12 13 12 14 14 18 15 16 15 17 18 19 18 20 -0.007012906 -533.958154623841 1.00955 0.04645 1.05600 0.09797 -0.02548 0.07249 1.29522 0.36767 1.66289 1.97119 5.01036 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 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.9057,-.0968,-1.9129;-.0631,-.5849,-1.7913;-.6916,.835,-1.6936;1.6656,1.691,.9925;-.4301,-.3257,1.9531;-1.187,-.5258,1.3397;-2.3417,-.8254,.1991;-1.844,-.57,-.6214;-.762,-.4533,2.8474;-2.9926,-.1271,.3168;.7871,2.0086,1.2233;.318,1.207,1.5365;1.4476,-1.4661,-1.5399;2.1352,-.8486,-1.8055;1.5698,-1.5707,-.5692;-.327,2.4954,-1.2128;.4095,2.7538,-1.774;.0777,2.3466,-.3288;1.7499,-1.7386,1.1479;.9621,-1.2658,1.4918;1.5753,-2.6668,1.3307; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 384.3401224158 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 3.040e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.005 sec Total time needed 0.011 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" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.9057,-.0968,-1.9129;-.0631,-.5849,-1.7913;-.6916,.835,-1.6936;1.6656,1.691,.9925;-.4301,-.3257,1.9531;-1.187,-.5258,1.3397;-2.3417,-.8254,.1991;-1.844,-.57,-.6214;-.762,-.4533,2.8474;-2.9926,-.1271,.3168;.7871,2.0086,1.2233;.318,1.207,1.5365;1.4476,-1.4661,-1.5399;2.1352,-.8486,-1.8055;1.5698,-1.5707,-.5692;-.327,2.4954,-1.2128;.4095,2.7538,-1.774;.0777,2.3466,-.3288;1.7499,-1.7386,1.1479;.9621,-1.2658,1.4918;1.5753,-2.6668,1.3307; 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 1541 GEPOL Volume 818.9399 GEPOL Surface-area 673.0382 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00673047 384.34012242 -918.34685288 -1501.69542868 583.34857580 -0.06824738 -1064.71390415 530.70717369 2.00621728 35.000015145122 35.000015145122 70.000030290243 -35.087050099776 -3.127410021051 -38.214460120827 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3509 -530.0893 -530.0624 -530.0211 -529.9772 -529.9588 -529.6431 -30.5512 -30.1913 -30.1253 -30.0645 -29.7426 -29.6300 -29.3059 -16.2383 -15.9689 -15.8617 -15.8155 -15.7753 -15.7653 -15.6253 -13.1947 -12.9087 -12.6714 -12.2107 -11.9960 -11.8580 -11.4893 -10.2146 -10.0344 -9.9790 -9.9383 -9.8765 -9.8086 -9.6399 2.9898 4.3803 4.5076 4.7676 5.4376 5.5288 6.7852 7.9844 8.1005 8.8543 9.4158 9.5689 10.1197 10.1834 22.2119 22.5189 23.2811 23.5456 23.8541 24.2065 24.4229 25.0467 25.2826 25.6122 26.1300 26.6108 27.0898 27.2014 27.3798 27.8415 27.9371 28.4148 28.7812 29.3723 30.9080 31.2415 31.4707 31.8475 32.2341 32.5216 32.8095 33.3838 33.5027 33.8639 33.9380 35.5223 36.0966 37.6872 40.2724 47.3189 47.8753 48.0289 48.2158 48.2783 48.3932 48.4478 48.5387 48.6118 48.6858 48.7119 48.7295 48.7646 48.8710 48.9502 49.0341 49.1343 49.3683 49.4642 49.5596 50.9608 51.7397 52.0067 53.2923 54.0168 54.1440 54.7507 55.4463 67.8145 68.5174 69.1748 69.3638 69.4935 70.0892 71.8768 74.2368 74.3732 75.0657 75.2070 75.7011 76.0434 76.6573 687.6564 689.2524 690.7269 694.8509 695.0467 695.8726 696.8413 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.959689 0.450252 0.448617 0.458442 -0.902030 0.474290 -0.920249 0.463163 0.471569 0.458452 -0.912937 0.466452 -0.918447 0.456005 0.458070 -0.916815 0.456165 0.458133 -0.915303 0.466445 0.459415 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.9597 0.5497 0.5514 0.5416 8.9020 0.5257 8.9202 0.5368 0.5284 0.5415 8.9129 0.5335 8.9184 0.5440 0.5419 8.9168 0.5438 0.5419 8.9153 0.5336 0.5406 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9597 0.4503 0.4486 0.4584 -0.9020 0.4743 -0.9202 0.4632 0.4716 0.4585 -0.9129 0.4665 -0.9184 0.4560 0.4581 -0.9168 0.4562 0.4581 -0.9153 0.4664 0.4594 1.5791 0.8248 0.8273 0.7742 1.6890 0.8017 1.6252 0.8144 0.7627 0.7740 1.6314 0.8058 1.6177 0.7759 0.8179 1.6205 0.7760 0.8173 1.6278 0.8057 0.7733 1.5791 0.8248 0.8273 0.7742 1.6890 0.8017 1.6252 0.8144 0.7627 0.7740 1.6314 0.8058 1.6177 0.7759 0.8179 1.6205 0.7760 0.8173 1.6278 0.8057 0.7733 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6724 0.6712 0.1856 0.1525 0.1544 0.7744 0.6099 0.7602 0.1370 0.1399 0.1881 0.6295 0.7744 0.6682 0.1579 0.7771 0.6577 0.1605 0.7772 0.6590 0.6631 0.7744 0 1 0 2 0 7 1 12 2 15 3 10 4 5 4 8 4 11 4 19 5 6 6 7 6 9 10 11 10 17 12 13 12 14 14 18 15 16 15 17 18 19 18 20 -0.007012906 -533.958168781028 1.00955 0.04654 1.05609 0.09797 -0.02551 0.07246 1.29522 0.36773 1.66295 1.97129 5.01061