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:.0716,-1.9828,.2235;.5049,-1.6292,-.5766;.4202,-1.4271,.9538;-1.2921,.674,-.8613;.762,-1.1294,-2.826;-2.4351,-.2097,.7376;.7621,2.0989,1.0045;.2561,1.8799,.1932;1.0227,-.328,2.206;.9416,.5582,1.7832;.1403,2.5833,1.5599;1.968,-.5088,2.2167;1.1512,-.6864,-2.0639;.5572,.07,-1.889;-.6104,1.2922,-1.2203;-1.08,1.9104,-1.7893;-2.2292,-.5737,-.1291;-1.4579,-1.1682,.0295; 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 296.3430196213 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 3.452e-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 0.023 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:.0716,-1.9828,.2235;.5049,-1.6292,-.5766;.4202,-1.4271,.9538;-1.2921,.674,-.8613;.762,-1.1294,-2.826;-2.4351,-.2097,.7376;.7621,2.0989,1.0045;.2561,1.8799,.1932;1.0227,-.328,2.206;.9416,.5582,1.7832;.1403,2.5833,1.5599;1.968,-.5088,2.2167;1.1512,-.6864,-2.0639;.5572,.07,-1.889;-.6104,1.2922,-1.2203;-1.08,1.9104,-1.7893;-2.2292,-.5737,-.1291;-1.4579,-1.1682,.0295; 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 1327 GEPOL Volume 706.0361 GEPOL Surface-area 580.8040 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.71808245 296.34301962 -754.06110207 -1221.01826779 466.95716571 -0.05926798 -912.57357693 454.85549448 2.00629340 30.000052401157 30.000052401157 60.000104802315 -30.067283876133 -2.678210246924 -32.745494123057 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 -530.4087 -530.1001 -530.0823 -530.0367 -529.9729 -529.7181 -30.5520 -30.1458 -30.0439 -29.9655 -29.6771 -29.3866 -16.3338 -15.9178 -15.7878 -15.7763 -15.7547 -15.5619 -13.0270 -12.8289 -12.3366 -12.1526 -12.0608 -11.6109 -10.2118 -10.0419 -9.9932 -9.9428 -9.8515 -9.6713 3.0612 4.4720 4.7551 4.9189 5.4133 6.7078 7.8606 8.3058 8.6434 9.2286 9.5541 9.7398 22.6808 23.1245 23.1940 23.7808 24.0639 24.6380 24.9147 25.3987 25.8622 26.2189 26.9890 27.1937 27.3520 27.7357 28.0181 28.8678 29.1976 30.6861 31.1178 31.3946 31.5850 31.8254 32.5323 33.3456 33.6515 33.7963 34.4820 36.1027 37.6169 39.4642 46.8436 47.5874 48.1086 48.2208 48.3569 48.4662 48.4770 48.6120 48.6364 48.7324 48.7818 48.8834 49.0686 49.2479 49.3737 49.3871 49.5746 50.2847 51.5102 53.2075 53.5908 53.8596 54.2312 55.6376 67.9127 68.5569 68.8009 69.0261 69.7163 70.6820 73.4620 73.9867 74.2706 74.7635 75.0283 75.4842 687.2466 688.8495 692.5965 694.7601 694.8005 696.4322 -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 -0.949370 0.441730 0.448956 0.467923 0.457459 0.458764 -0.912564 0.464857 -0.918309 0.457425 0.459920 0.456628 -0.911783 0.458287 -0.895028 0.472870 -0.913655 0.455890 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 8.9494 0.5583 0.5510 0.5321 0.5425 0.5412 8.9126 0.5351 8.9183 0.5426 0.5401 0.5434 8.9118 0.5417 8.8950 0.5271 8.9137 0.5441 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 -0.9494 0.4417 0.4490 0.4679 0.4575 0.4588 -0.9126 0.4649 -0.9183 0.4574 0.4599 0.4566 -0.9118 0.4583 -0.8950 0.4729 -0.9137 0.4559 1.5882 0.8304 0.8265 0.8063 0.7754 0.7741 1.6308 0.8072 1.6183 0.8184 0.7728 0.7754 1.6219 0.8115 1.6940 0.7620 1.6289 0.8211 1.5882 0.8304 0.8265 0.8063 0.7754 0.7741 1.6308 0.8072 1.6183 0.8184 0.7728 0.7754 1.6219 0.8115 1.6940 0.7620 1.6289 0.8211 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6964 0.6734 0.1705 0.1347 0.1528 0.6310 0.1709 0.7771 0.7747 0.6678 0.1598 0.7739 0.1382 0.6582 0.7767 0.6842 0.1258 0.7598 0.6515 0 1 0 2 0 17 1 12 2 8 3 14 3 16 4 12 5 16 6 7 6 9 6 10 7 14 8 9 8 11 12 13 13 14 14 15 16 17 -0.005868770 -457.676373143755 -0.87476 -0.09310 -0.96785 1.63389 0.31215 1.94605 -0.42431 -0.11828 -0.54259 2.24014 5.69399 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:.0687,-1.9807,.2216;.5088,-1.6294,-.5754;.4228,-1.4302,.9533;-1.2864,.6786,-.8544;.7482,-1.1351,-2.8185;-2.4354,-.2153,.7377;.7573,2.0996,1.0077;.2554,1.8839,.1938;1.0246,-.3303,2.2037;.9395,.5568,1.7854;.1333,2.5819,1.5587;1.9706,-.5039,2.215;1.149,-.6895,-2.0661;.5608,.07,-1.8906;-.6055,1.2932,-1.2211;-1.077,1.9099,-1.79;-2.2246,-.5681,-.1327;-1.4567,-1.1673,.0242; 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 296.5152092762 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 3.437e-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:.0687,-1.9807,.2216;.5088,-1.6294,-.5754;.4228,-1.4302,.9533;-1.2864,.6786,-.8544;.7482,-1.1351,-2.8185;-2.4354,-.2153,.7377;.7573,2.0996,1.0077;.2554,1.8839,.1938;1.0246,-.3303,2.2037;.9395,.5568,1.7854;.1333,2.5819,1.5587;1.9706,-.5039,2.215;1.149,-.6895,-2.0661;.5608,.07,-1.8906;-.6055,1.2932,-1.2211;-1.077,1.9099,-1.79;-2.2246,-.5681,-.1327;-1.4567,-1.1673,.0242; 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 1325 GEPOL Volume 705.6075 GEPOL Surface-area 580.2979 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.71812320 296.51520928 -754.23333247 -1221.36176921 467.12843674 -0.05893964 -912.59212155 454.87399836 2.00625256 30.000053696204 30.000053696204 60.000107392408 -30.069646970141 -2.678463971454 -32.748110941594 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 -530.4000 -530.0921 -530.0767 -530.0346 -529.9735 -529.7225 -30.5556 -30.1577 -30.0487 -29.9806 -29.6874 -29.3930 -16.3365 -15.9221 -15.7938 -15.7836 -15.7515 -15.5620 -13.0333 -12.8429 -12.3434 -12.1604 -12.0639 -11.6138 -10.2068 -10.0420 -9.9965 -9.9480 -9.8565 -9.6689 3.0704 4.4821 4.7628 4.9268 5.4234 6.7193 7.8717 8.3218 8.6560 9.2399 9.5748 9.7426 22.6644 23.1132 23.1810 23.7791 24.0587 24.6225 24.9077 25.4171 25.8444 26.2218 26.9986 27.2176 27.3663 27.7523 28.0250 28.8891 29.2143 30.6983 31.1385 31.4115 31.5958 31.8357 32.5225 33.3657 33.6691 33.8143 34.4861 36.1188 37.5997 39.4699 46.8506 47.5904 48.1056 48.2094 48.3542 48.4599 48.4707 48.6005 48.6247 48.7301 48.7747 48.8783 49.0659 49.2441 49.3670 49.3810 49.5631 50.2846 51.5199 53.1948 53.6076 53.8509 54.2208 55.6447 67.9520 68.5671 68.8325 69.0566 69.7411 70.6938 73.5102 74.0555 74.3126 74.8339 75.0354 75.5089 687.2616 688.8633 692.6104 694.7816 694.8052 696.4550 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 -0.949293 0.441858 0.449145 0.468014 0.457456 0.458757 -0.912729 0.464785 -0.918121 0.457437 0.459768 0.456687 -0.911720 0.458267 -0.895403 0.472676 -0.913760 0.456178 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 8.9493 0.5581 0.5509 0.5320 0.5425 0.5412 8.9127 0.5352 8.9181 0.5426 0.5402 0.5433 8.9117 0.5417 8.8954 0.5273 8.9138 0.5438 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 -0.9493 0.4419 0.4491 0.4680 0.4575 0.4588 -0.9127 0.4648 -0.9181 0.4574 0.4598 0.4567 -0.9117 0.4583 -0.8954 0.4727 -0.9138 0.4562 1.5886 0.8302 0.8263 0.8063 0.7753 0.7741 1.6305 0.8073 1.6186 0.8184 0.7729 0.7753 1.6221 0.8117 1.6935 0.7622 1.6290 0.8208 1.5886 0.8302 0.8263 0.8063 0.7753 0.7741 1.6305 0.8073 1.6186 0.8184 0.7729 0.7753 1.6221 0.8117 1.6935 0.7622 1.6290 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 0.6963 0.6735 0.1709 0.1346 0.1527 0.6302 0.1716 0.7772 0.7747 0.6678 0.1593 0.7740 0.1385 0.6587 0.7767 0.6845 0.1258 0.7600 0.6509 0 1 0 2 0 17 1 12 2 8 3 14 3 16 4 12 5 16 6 7 6 9 6 10 7 14 8 9 8 11 12 13 13 14 14 15 16 17 -0.005872864 -457.676386353574 -0.87826 -0.09281 -0.97107 1.62406 0.30687 1.93093 -0.40559 -0.11599 -0.52158 2.22340 5.65143 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:.0687,-1.9807,.2216;.5088,-1.6294,-.5754;.4228,-1.4302,.9533;-1.2864,.6786,-.8544;.7482,-1.1351,-2.8185;-2.4354,-.2153,.7377;.7573,2.0996,1.0077;.2554,1.8839,.1938;1.0246,-.3303,2.2037;.9395,.5568,1.7854;.1333,2.5819,1.5587;1.9706,-.5039,2.215;1.149,-.6895,-2.0661;.5608,.07,-1.8906;-.6055,1.2932,-1.2211;-1.077,1.9099,-1.79;-2.2246,-.5681,-.1327;-1.4567,-1.1673,.0242; 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 296.5152092762 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 3.437e-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 0.011 sec Total time needed 0.017 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:.0687,-1.9807,.2216;.5088,-1.6294,-.5754;.4228,-1.4302,.9533;-1.2864,.6786,-.8544;.7482,-1.1351,-2.8185;-2.4354,-.2153,.7377;.7573,2.0996,1.0077;.2554,1.8839,.1938;1.0246,-.3303,2.2037;.9395,.5568,1.7854;.1333,2.5819,1.5587;1.9706,-.5039,2.215;1.149,-.6895,-2.0661;.5608,.07,-1.8906;-.6055,1.2932,-1.2211;-1.077,1.9099,-1.79;-2.2246,-.5681,-.1327;-1.4567,-1.1673,.0242; 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 1325 GEPOL Volume 705.6075 GEPOL Surface-area 580.2979 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.71806492 296.51520928 -754.23327419 -1221.35831705 467.12504286 -0.05893913 -912.58832321 454.87025829 2.00626070 30.000053695778 30.000053695778 60.000107391557 -30.069540129178 -2.678459837594 -32.747999966772 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 -530.4009 -530.0813 -530.0779 -530.0233 -529.9672 -529.7189 -30.5546 -30.1540 -30.0476 -29.9771 -29.6843 -29.3914 -16.3359 -15.9191 -15.7911 -15.7810 -15.7512 -15.5608 -13.0320 -12.8407 -12.3421 -12.1588 -12.0619 -11.6117 -10.2060 -10.0417 -9.9925 -9.9440 -9.8543 -9.6682 3.0713 4.4837 4.7642 4.9273 5.4247 6.7200 7.8731 8.3233 8.6566 9.2419 9.5755 9.7442 22.6651 23.1142 23.1823 23.7799 24.0597 24.6239 24.9079 25.4188 25.8470 26.2229 27.0007 27.2195 27.3678 27.7541 28.0251 28.8907 29.2154 30.7002 31.1400 31.4138 31.5975 31.8371 32.5241 33.3668 33.6711 33.8158 34.4879 36.1207 37.6006 39.4715 46.8524 47.5923 48.1059 48.2123 48.3557 48.4605 48.4715 48.6015 48.6270 48.7325 48.7770 48.8805 49.0671 49.2448 49.3685 49.3837 49.5646 50.2858 51.5214 53.1958 53.6099 53.8515 54.2217 55.6470 67.9544 68.5675 68.8350 69.0589 69.7418 70.6948 73.5124 74.0563 74.3152 74.8338 75.0374 75.5104 687.2647 688.8696 692.6161 694.7843 694.8109 696.4577 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 -0.949255 0.441830 0.449116 0.468020 0.457387 0.458756 -0.912605 0.464734 -0.918041 0.457391 0.459712 0.456648 -0.911564 0.458229 -0.895446 0.472668 -0.913776 0.456196 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 8.9493 0.5582 0.5509 0.5320 0.5426 0.5412 8.9126 0.5353 8.9180 0.5426 0.5403 0.5434 8.9116 0.5418 8.8954 0.5273 8.9138 0.5438 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 -0.9493 0.4418 0.4491 0.4680 0.4574 0.4588 -0.9126 0.4647 -0.9180 0.4574 0.4597 0.4566 -0.9116 0.4582 -0.8954 0.4727 -0.9138 0.4562 1.5887 0.8302 0.8263 0.8063 0.7754 0.7741 1.6306 0.8074 1.6187 0.8185 0.7729 0.7753 1.6223 0.8117 1.6935 0.7622 1.6290 0.8208 1.5887 0.8302 0.8263 0.8063 0.7754 0.7741 1.6306 0.8074 1.6187 0.8185 0.7729 0.7753 1.6223 0.8117 1.6935 0.7622 1.6290 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 0.6963 0.6735 0.1709 0.1347 0.1527 0.6301 0.1716 0.7772 0.7747 0.6678 0.1594 0.7741 0.1385 0.6587 0.7767 0.6846 0.1258 0.7600 0.6508 0 1 0 2 0 17 1 12 2 8 3 14 3 16 4 12 5 16 6 7 6 9 6 10 7 14 8 9 8 11 12 13 13 14 14 15 16 17 -0.005872864 -457.676328074890 -0.87826 -0.09272 -0.97098 1.62406 0.30687 1.93093 -0.40559 -0.11608 -0.52167 2.22339 5.65140