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:-1.3794,-.3822,2.2479;-1.3483,-.7948,1.3602;-1.394,-1.1242,2.8606;1.5596,-.3241,.6046;-1.4755,.033,-1.4201;1.3111,2.1158,-1.5278;-1.0331,-1.326,-.3209;-1.2024,-2.241,-.5671;1.2689,.4028,2.2312;.3196,.1653,2.2987;-.0466,-1.2159,-.3299;1.7088,-.1959,2.842;-1.5595,.8613,-1.9347;-1.85,1.5103,-1.2838;1.5765,-.755,-.275;1.5283,-.0163,-.9156;1.1625,1.3372,-2.0731;.1885,1.2223,-2.0708; 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 290.9836264665 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 3.380e-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 0.027 sec Total time needed 0.032 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:-1.3794,-.3822,2.2479;-1.3483,-.7948,1.3602;-1.394,-1.1242,2.8606;1.5596,-.3241,.6046;-1.4755,.033,-1.4201;1.3111,2.1158,-1.5278;-1.0331,-1.326,-.3209;-1.2024,-2.241,-.5671;1.2689,.4028,2.2312;.3196,.1653,2.2987;-.0466,-1.2159,-.3299;1.7088,-.1959,2.842;-1.5595,.8613,-1.9347;-1.85,1.5103,-1.2838;1.5765,-.755,-.275;1.5283,-.0163,-.9156;1.1625,1.3372,-2.0731;.1885,1.2223,-2.0708; 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 1331 GEPOL Volume 708.2018 GEPOL Surface-area 587.1508 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -457.71783942 290.98362647 -748.70146589 -1210.19569396 461.49422807 -0.06017083 -912.58170994 454.86387052 2.00627434 29.999992838941 29.999992838941 59.999985677881 -30.067589923533 -2.677820715316 -32.745410638849 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 -530.3280 -530.1194 -530.0891 -530.0145 -530.0100 -529.7817 -30.5092 -30.1966 -30.0386 -29.9044 -29.7868 -29.4088 -16.2680 -15.9515 -15.7881 -15.7349 -15.6991 -15.6106 -13.1105 -12.5972 -12.4520 -12.2078 -12.0709 -11.6674 -10.1909 -10.0121 -10.0001 -9.9323 -9.8616 -9.7524 3.1560 4.2007 4.6368 5.2407 5.4560 6.7101 7.8335 8.0321 8.8014 9.1331 9.5587 9.6581 22.6261 22.8720 23.6463 23.8419 24.2562 24.4105 25.1509 25.2589 25.8499 26.5467 26.6698 27.2390 27.4979 27.7733 27.9049 28.6684 29.1247 30.9428 31.1076 31.1867 31.6392 31.8405 32.6285 32.8456 33.3214 33.7936 34.8389 35.7731 38.6547 39.7117 45.7009 47.8102 48.1589 48.2467 48.2963 48.3750 48.5257 48.6375 48.6927 48.7395 48.7927 48.8087 49.1159 49.2644 49.3017 49.4119 49.5134 50.1005 51.3863 53.3161 53.8313 54.0943 54.2955 55.4204 67.3381 67.8782 68.9802 69.3973 70.0673 70.7287 73.5790 73.6139 74.4183 74.5134 74.8085 75.0038 686.0108 690.2121 693.1482 693.9508 694.3249 696.5518 -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 -0.911039 0.460734 0.459103 0.448198 0.461021 0.456397 -0.899657 0.470135 -0.913440 0.454202 0.466408 0.457120 -0.908944 0.458820 -0.948123 0.448555 -0.913352 0.453860 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 8.9110 0.5393 0.5409 0.5518 0.5390 0.5436 8.8997 0.5299 8.9134 0.5458 0.5336 0.5429 8.9089 0.5412 8.9481 0.5514 8.9134 0.5461 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 -0.9110 0.4607 0.4591 0.4482 0.4610 0.4564 -0.8997 0.4701 -0.9134 0.4542 0.4664 0.4571 -0.9089 0.4588 -0.9481 0.4486 -0.9134 0.4539 1.6290 0.8105 0.7740 0.8260 0.8104 0.7761 1.6872 0.7646 1.6227 0.8207 0.8091 0.7752 1.6331 0.7736 1.5930 0.8254 1.6221 0.8208 1.6290 0.8105 0.7740 0.8260 0.8104 0.7761 1.6872 0.7646 1.6227 0.8207 0.8091 0.7752 1.6331 0.7736 1.5930 0.8254 1.6221 0.8208 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6746 0.7749 0.1512 0.1348 0.1479 0.6785 0.1317 0.6784 0.7772 0.7623 0.6179 0.6694 0.7769 0.1865 0.7754 0.1502 0.6808 0.1457 0.6704 0 1 0 2 0 9 1 6 3 8 3 14 4 6 4 12 5 16 6 7 6 10 8 9 8 11 10 14 12 13 12 17 14 15 15 16 16 17 -0.005685270 -457.676097011844 -0.64320 -0.21348 -0.85668 -0.95055 -0.06831 -1.01886 1.74817 0.02917 1.77734 2.22057 5.64423 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:-1.378,-.383,2.2497;-1.3509,-.789,1.3594;-1.3895,-1.1296,2.8563;1.5593,-.322,.6055;-1.4736,.0348,-1.4122;1.3083,2.1148,-1.5262;-1.0331,-1.3233,-.3183;-1.2039,-2.2374,-.5665;1.268,.4027,2.2316;.3192,.1628,2.3006;-.0466,-1.2132,-.3325;1.7104,-.1975,2.8393;-1.5563,.8577,-1.9346;-1.8539,1.5112,-1.2935;1.5761,-.7543,-.2736;1.5272,-.0159,-.9147;1.1631,1.3355,-2.071;.1892,1.2188,-2.0728; 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 291.1471872348 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 3.374e-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 0.014 sec Total time needed 0.019 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:-1.378,-.383,2.2497;-1.3509,-.789,1.3594;-1.3895,-1.1296,2.8563;1.5593,-.322,.6055;-1.4736,.0348,-1.4122;1.3083,2.1148,-1.5262;-1.0331,-1.3233,-.3183;-1.2039,-2.2374,-.5665;1.268,.4027,2.2316;.3192,.1628,2.3006;-.0466,-1.2132,-.3325;1.7104,-.1975,2.8393;-1.5563,.8577,-1.9346;-1.8539,1.5112,-1.2935;1.5761,-.7543,-.2736;1.5272,-.0159,-.9147;1.1631,1.3355,-2.071;.1892,1.2188,-2.0728; 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 1330 GEPOL Volume 707.7610 GEPOL Surface-area 586.4266 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -457.71792884 291.14718723 -748.86511607 -1210.52120297 461.65608689 -0.06009363 -912.58933871 454.87140987 2.00625785 29.999994233594 29.999994233594 59.999988467189 -30.068618257862 -2.678018696869 -32.746636954730 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 -530.3300 -530.1078 -530.0907 -530.0151 -530.0113 -529.7771 -30.5154 -30.2027 -30.0398 -29.9083 -29.7896 -29.4057 -16.2739 -15.9582 -15.7894 -15.7377 -15.7061 -15.6071 -13.1151 -12.5980 -12.4588 -12.2085 -12.0720 -11.6662 -10.1923 -10.0126 -10.0007 -9.9313 -9.8602 -9.7500 3.1621 4.2050 4.6390 5.2492 5.4605 6.7159 7.8503 8.0457 8.8113 9.1593 9.5640 9.6682 22.6318 22.8677 23.6372 23.8389 24.2540 24.4075 25.1448 25.2543 25.8538 26.5542 26.6612 27.2433 27.5019 27.7719 27.9065 28.6684 29.1333 30.9641 31.1215 31.1953 31.6614 31.8588 32.6468 32.8560 33.3248 33.8014 34.8479 35.7783 38.6601 39.7163 45.7126 47.8159 48.1607 48.2468 48.2934 48.3727 48.5194 48.6341 48.6936 48.7362 48.7879 48.8084 49.1179 49.2592 49.3070 49.4083 49.5137 50.1012 51.3859 53.3101 53.8227 54.0890 54.3073 55.4208 67.3876 67.9042 69.0378 69.4088 70.0830 70.7533 73.5950 73.6753 74.4569 74.5541 74.8170 75.0376 686.0211 690.2447 693.1609 693.9865 694.3487 696.5759 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 -0.911066 0.460928 0.459131 0.448102 0.461209 0.456409 -0.899681 0.470260 -0.913537 0.454277 0.466498 0.457096 -0.909322 0.458780 -0.948350 0.448629 -0.913452 0.454088 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 8.9111 0.5391 0.5409 0.5519 0.5388 0.5436 8.8997 0.5297 8.9135 0.5457 0.5335 0.5429 8.9093 0.5412 8.9484 0.5514 8.9135 0.5459 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 -0.9111 0.4609 0.4591 0.4481 0.4612 0.4564 -0.8997 0.4703 -0.9135 0.4543 0.4665 0.4571 -0.9093 0.4588 -0.9484 0.4486 -0.9135 0.4541 1.6292 0.8104 0.7740 0.8261 0.8104 0.7761 1.6874 0.7644 1.6227 0.8206 0.8090 0.7752 1.6327 0.7737 1.5928 0.8254 1.6222 0.8206 1.6292 0.8104 0.7740 0.8261 0.8104 0.7761 1.6874 0.7644 1.6227 0.8206 0.8090 0.7752 1.6327 0.7737 1.5928 0.8254 1.6222 0.8206 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6745 0.7749 0.1515 0.1349 0.1481 0.6783 0.1324 0.6777 0.7772 0.7621 0.6175 0.6690 0.7769 0.1868 0.7754 0.1504 0.6803 0.1461 0.6700 0 1 0 2 0 9 1 6 3 8 3 14 4 6 4 12 5 16 6 7 6 10 8 9 8 11 10 14 12 13 12 17 14 15 15 16 16 17 -0.005690468 -457.676111135409 -0.65282 -0.21495 -0.86777 -0.94288 -0.06896 -1.01184 1.72707 0.02952 1.75659 2.20510 5.60491 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:-1.378,-.383,2.2497;-1.3509,-.789,1.3594;-1.3895,-1.1296,2.8563;1.5593,-.322,.6055;-1.4736,.0348,-1.4122;1.3083,2.1148,-1.5262;-1.0331,-1.3233,-.3183;-1.2039,-2.2374,-.5665;1.268,.4027,2.2316;.3192,.1628,2.3006;-.0466,-1.2132,-.3325;1.7104,-.1975,2.8393;-1.5563,.8577,-1.9346;-1.8539,1.5112,-1.2935;1.5761,-.7543,-.2736;1.5272,-.0159,-.9147;1.1631,1.3355,-2.071;.1892,1.2188,-2.0728; 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 291.1471872348 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 3.374e-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:-1.378,-.383,2.2497;-1.3509,-.789,1.3594;-1.3895,-1.1296,2.8563;1.5593,-.322,.6055;-1.4736,.0348,-1.4122;1.3083,2.1148,-1.5262;-1.0331,-1.3233,-.3183;-1.2039,-2.2374,-.5665;1.268,.4027,2.2316;.3192,.1628,2.3006;-.0466,-1.2132,-.3325;1.7104,-.1975,2.8393;-1.5563,.8577,-1.9346;-1.8539,1.5112,-1.2935;1.5761,-.7543,-.2736;1.5272,-.0159,-.9147;1.1631,1.3355,-2.071;.1892,1.2188,-2.0728; 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 1330 GEPOL Volume 707.7610 GEPOL Surface-area 586.4266 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.71790643 291.14718723 -748.86509366 -1210.51992716 461.65483350 -0.06009471 -912.58790743 454.87000100 2.00626092 29.999994232242 29.999994232242 59.999988464485 -30.068578247630 -2.678017381765 -32.746595629395 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 -530.3285 -530.1020 -530.0863 -530.0163 -530.0096 -529.7795 -30.5146 -30.2012 -30.0396 -29.9070 -29.7886 -29.4059 -16.2733 -15.9571 -15.7892 -15.7371 -15.7050 -15.6075 -13.1145 -12.5974 -12.4581 -12.2078 -12.0716 -11.6653 -10.1916 -10.0108 -9.9997 -9.9311 -9.8596 -9.7503 3.1625 4.2055 4.6392 5.2501 5.4610 6.7158 7.8508 8.0464 8.8116 9.1599 9.5642 9.6681 22.6325 22.8678 23.6374 23.8392 24.2545 24.4078 25.1447 25.2544 25.8546 26.5548 26.6620 27.2438 27.5019 27.7726 27.9069 28.6690 29.1334 30.9643 31.1222 31.1961 31.6622 31.8599 32.6475 32.8563 33.3255 33.8017 34.8486 35.7788 38.6605 39.7164 45.7132 47.8169 48.1616 48.2472 48.2944 48.3731 48.5200 48.6345 48.6936 48.7371 48.7890 48.8084 49.1183 49.2603 49.3072 49.4093 49.5137 50.1014 51.3865 53.3103 53.8228 54.0897 54.3082 55.4209 67.3887 67.9049 69.0388 69.4091 70.0832 70.7530 73.5956 73.6765 74.4571 74.5551 74.8172 75.0373 686.0227 690.2471 693.1621 693.9882 694.3510 696.5754 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 -0.911000 0.460940 0.459092 0.448120 0.461176 0.456397 -0.899675 0.470259 -0.913560 0.454273 0.466496 0.457101 -0.909281 0.458780 -0.948401 0.448641 -0.913436 0.454079 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 8.9110 0.5391 0.5409 0.5519 0.5388 0.5436 8.8997 0.5297 8.9136 0.5457 0.5335 0.5429 8.9093 0.5412 8.9484 0.5514 8.9134 0.5459 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 -0.9110 0.4609 0.4591 0.4481 0.4612 0.4564 -0.8997 0.4703 -0.9136 0.4543 0.4665 0.4571 -0.9093 0.4588 -0.9484 0.4486 -0.9134 0.4541 1.6293 0.8104 0.7740 0.8261 0.8104 0.7762 1.6874 0.7645 1.6227 0.8206 0.8090 0.7752 1.6327 0.7737 1.5928 0.8254 1.6223 0.8206 1.6293 0.8104 0.7740 0.8261 0.8104 0.7762 1.6874 0.7645 1.6227 0.8206 0.8090 0.7752 1.6327 0.7737 1.5928 0.8254 1.6223 0.8206 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6745 0.7749 0.1515 0.1349 0.1481 0.6783 0.1324 0.6777 0.7772 0.7621 0.6175 0.6690 0.7769 0.1868 0.7754 0.1504 0.6803 0.1461 0.6700 0 1 0 2 0 9 1 6 3 8 3 14 4 6 4 12 5 16 6 7 6 10 8 9 8 11 10 14 12 13 12 17 14 15 15 16 16 17 -0.005690468 -457.676088720636 -0.65282 -0.21512 -0.86794 -0.94288 -0.06883 -1.01172 1.72707 0.02963 1.75669 2.20519 5.60515