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:-1.1639,.9083,-2.3132;-1.9214,.367,-2.5573;-1.2865,1.0772,-1.3546;2.7946,-.3154,1.8666;-1.5241,1.2331,.3717;-2.2426,1.8261,.6159;-1.7564,-1.3997,1.0506;-1.7432,-.4389,.8514;-.7306,1.5364,.8883;-1.7079,-1.4471,2.0106;2.3586,.003,1.0701;1.7895,-.7477,.7718;.9174,-.8694,-2.4064;1.6976,-.3298,-2.2386;.1729,-.2272,-2.3827;.7957,-1.9859,.1363;.7878,-1.6681,-.7899;-.1078,-1.8067,.4703;.6217,1.9273,1.7673;1.2795,1.2291,1.5274;.3884,1.7341,2.6809; 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 381.7811970291 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 3.109e-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:-1.1639,.9083,-2.3132;-1.9214,.367,-2.5573;-1.2865,1.0772,-1.3546;2.7946,-.3154,1.8666;-1.5241,1.2331,.3717;-2.2426,1.8261,.6159;-1.7564,-1.3997,1.0506;-1.7432,-.4389,.8514;-.7306,1.5364,.8883;-1.7079,-1.4471,2.0106;2.3586,.003,1.0701;1.7895,-.7477,.7718;.9174,-.8694,-2.4064;1.6976,-.3298,-2.2386;.1729,-.2272,-2.3827;.7957,-1.9859,.1363;.7878,-1.6681,-.7899;-.1078,-1.8067,.4703;.6217,1.9273,1.7673;1.2795,1.2291,1.5274;.3884,1.7341,2.6809; 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 1548 GEPOL Volume 821.9451 GEPOL Surface-area 676.7422 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00619867 381.78119703 -915.78739569 -1496.67970785 580.89231215 -0.06996203 -1064.69027624 530.68407757 2.00626007 35.000036852217 35.000036852217 70.000073704433 -35.083149090764 -3.126245720786 -38.209394811549 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 -530.3760 -530.0924 -530.0586 -530.0099 -530.0095 -529.9644 -529.6834 -30.5503 -30.1860 -30.1305 -30.0281 -29.7269 -29.6398 -29.3491 -16.1974 -15.9367 -15.9103 -15.8603 -15.7984 -15.6991 -15.5333 -13.1899 -12.8752 -12.7074 -12.1516 -12.0524 -11.8661 -11.5055 -10.2367 -10.0168 -9.9519 -9.9346 -9.8749 -9.8663 -9.6624 3.0327 4.3260 4.3637 4.8529 5.4426 5.5200 6.7019 7.8997 8.1153 8.6280 9.3734 9.5647 9.8327 10.2283 22.1389 22.8300 23.0631 23.3202 23.9472 24.3549 24.7021 25.1192 25.3403 25.7165 26.1486 26.5831 26.7884 27.0872 27.4027 27.7843 28.2672 28.3900 28.8580 29.2869 30.9099 31.1763 31.3263 31.8013 32.0782 32.4180 32.8341 33.0873 33.4146 33.5480 34.1022 35.7187 35.9021 37.6312 40.2575 46.9178 47.7874 48.1044 48.2015 48.3192 48.4028 48.4170 48.4750 48.6048 48.6789 48.7619 48.7678 48.7969 48.9177 48.9327 49.0954 49.1890 49.3386 49.4355 49.6240 50.7935 51.7803 52.3431 53.3662 53.7274 53.9085 54.3700 55.7798 68.0171 68.4449 68.6668 69.0271 69.7667 70.0084 71.1785 74.2458 74.5154 74.6574 75.0655 75.4195 75.6475 76.4201 687.4382 689.2126 690.8578 694.3467 695.0021 695.9497 696.4912 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 -0.914389 0.458540 0.465913 0.458443 -0.899212 0.470981 -0.915091 0.462202 0.476092 0.456918 -0.920537 0.457439 -0.917377 0.454853 0.456178 -0.954518 0.448317 0.447444 -0.916650 0.464904 0.459552 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 8.9144 0.5415 0.5341 0.5416 8.8992 0.5290 8.9151 0.5378 0.5239 0.5431 8.9205 0.5426 8.9174 0.5451 0.5438 8.9545 0.5517 0.5526 8.9166 0.5351 0.5404 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 -0.9144 0.4585 0.4659 0.4584 -0.8992 0.4710 -0.9151 0.4622 0.4761 0.4569 -0.9205 0.4574 -0.9174 0.4549 0.4562 -0.9545 0.4483 0.4474 -0.9166 0.4649 0.4596 1.6286 0.7734 0.8063 0.7742 1.6947 0.7628 1.6235 0.8099 0.7991 0.7755 1.6184 0.8211 1.6174 0.7775 0.8193 1.5831 0.8245 0.8283 1.6300 0.8111 0.7732 1.6286 0.7734 0.8063 0.7742 1.6947 0.7628 1.6235 0.8099 0.7991 0.7755 1.6184 0.8211 1.6174 0.7775 0.8193 1.5831 0.8245 0.8283 1.6300 0.8111 0.7732 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7753 0.6680 0.1560 0.1375 0.7749 0.7609 0.1400 0.6139 0.6677 0.7769 0.1505 0.1821 0.6414 0.1690 0.1778 0.7775 0.6637 0.1463 0.6797 0.6783 0.6426 0.7733 0 1 0 2 0 14 2 4 3 10 4 5 4 7 4 8 6 7 6 9 6 17 8 18 10 11 10 19 11 15 12 13 12 14 12 16 15 16 15 17 18 19 18 20 -0.006912414 -533.957977139437 -1.10518 -0.20591 -1.31109 0.96191 0.30944 1.27135 2.50320 0.11182 2.61502 3.18961 8.10736 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:-1.1596,.9092,-2.3113;-1.9195,.3758,-2.5643;-1.2888,1.0749,-1.3532;2.7856,-.3165,1.8703;-1.5253,1.232,.3737;-2.2437,1.8234,.6203;-1.7552,-1.4018,1.0516;-1.7469,-.4436,.842;-.7322,1.5327,.8919;-1.6997,-1.4395,2.0113;2.3587,.003,1.0699;1.7891,-.7458,.7675;.9137,-.8716,-2.3993;1.6969,-.3346,-2.2431;.1719,-.2268,-2.3785;.798,-1.9828,.1372;.7881,-1.6662,-.7893;-.1051,-1.805,.4723;.6231,1.9263,1.7643;1.2806,1.2278,1.5251;.3894,1.7351,2.6781; 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 382.0389240401 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 3.100e-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 0.009 sec Total time needed 0.014 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:-1.1596,.9092,-2.3113;-1.9195,.3758,-2.5643;-1.2888,1.0749,-1.3532;2.7856,-.3165,1.8703;-1.5253,1.232,.3737;-2.2437,1.8234,.6203;-1.7552,-1.4018,1.0516;-1.7469,-.4436,.842;-.7322,1.5327,.8919;-1.6997,-1.4395,2.0113;2.3587,.003,1.0699;1.7891,-.7458,.7675;.9137,-.8716,-2.3993;1.6969,-.3346,-2.2431;.1719,-.2268,-2.3785;.798,-1.9828,.1372;.7881,-1.6662,-.7893;-.1051,-1.805,.4723;.6231,1.9263,1.7643;1.2806,1.2278,1.5251;.3894,1.7351,2.6781; 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 1548 GEPOL Volume 821.2036 GEPOL Surface-area 675.8971 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00626957 382.03892404 -916.04519361 -1497.19456220 581.14936859 -0.06994925 -1064.70239627 530.69612669 2.00623736 35.000037058346 35.000037058346 70.000074116692 -35.084877589479 -3.126516509897 -38.211394099376 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 -530.3742 -530.0881 -530.0555 -530.0088 -529.9989 -529.9628 -529.6797 -30.5535 -30.1894 -30.1386 -30.0325 -29.7301 -29.6422 -29.3482 -16.1998 -15.9422 -15.9127 -15.8664 -15.8030 -15.7116 -15.5383 -13.1907 -12.8835 -12.7075 -12.1505 -12.0517 -11.8679 -11.5040 -10.2338 -10.0171 -9.9531 -9.9337 -9.8727 -9.8683 -9.6588 3.0377 4.3305 4.3714 4.8591 5.4463 5.5267 6.7174 7.9077 8.1354 8.6365 9.3912 9.5969 9.8479 10.2461 22.1286 22.8196 23.0640 23.3075 23.9507 24.3554 24.7070 25.1137 25.3440 25.7113 26.1357 26.5806 26.7812 27.0840 27.4093 27.7877 28.2603 28.3993 28.8651 29.3113 30.9292 31.2031 31.3438 31.7980 32.1019 32.4377 32.8244 33.0939 33.4481 33.5513 34.1187 35.7439 35.9207 37.6586 40.2570 46.9261 47.7955 48.1071 48.2025 48.3268 48.3987 48.4175 48.4759 48.6014 48.6781 48.7535 48.7678 48.7923 48.9193 48.9295 49.0924 49.1939 49.3422 49.4332 49.6295 50.7864 51.7687 52.3660 53.3641 53.7310 53.9137 54.3643 55.7805 68.0385 68.4717 68.7111 69.0013 69.8048 70.0265 71.2566 74.2573 74.5584 74.7362 75.1138 75.4822 75.7169 76.4861 687.4536 689.2365 690.8948 694.3700 695.0348 695.9662 696.5452 -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 -0.914232 0.458614 0.466067 0.458321 -0.899423 0.470932 -0.915071 0.462278 0.475964 0.456959 -0.920753 0.457512 -0.917576 0.454978 0.456583 -0.955022 0.448895 0.447376 -0.916842 0.464930 0.459509 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 8.9142 0.5414 0.5339 0.5417 8.8994 0.5291 8.9151 0.5377 0.5240 0.5430 8.9208 0.5425 8.9176 0.5450 0.5434 8.9550 0.5511 0.5526 8.9168 0.5351 0.5405 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 -0.9142 0.4586 0.4661 0.4583 -0.8994 0.4709 -0.9151 0.4623 0.4760 0.4570 -0.9208 0.4575 -0.9176 0.4550 0.4566 -0.9550 0.4489 0.4474 -0.9168 0.4649 0.4595 1.6289 0.7733 0.8061 0.7743 1.6942 0.7628 1.6237 0.8099 0.7993 0.7755 1.6183 0.8211 1.6175 0.7774 0.8190 1.5828 0.8240 0.8284 1.6298 0.8111 0.7732 1.6289 0.7733 0.8061 0.7743 1.6942 0.7628 1.6237 0.8099 0.7993 0.7755 1.6183 0.8211 1.6175 0.7774 0.8190 1.5828 0.8240 0.8284 1.6298 0.8111 0.7732 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.7752 0.6680 0.1565 0.1373 0.7750 0.7609 0.1397 0.6138 0.6680 0.7769 0.1504 0.1823 0.6406 0.1695 0.1787 0.7774 0.6629 0.1471 0.6783 0.6784 0.6421 0.7733 0 1 0 2 0 14 2 4 3 10 4 5 4 7 4 8 6 7 6 9 6 17 8 18 10 11 10 19 11 15 12 13 12 14 12 16 15 16 15 17 18 19 18 20 -0.006920294 -533.957977826527 -1.11620 -0.20759 -1.32378 0.96792 0.30865 1.27657 2.47893 0.10634 2.58526 3.17263 8.06419 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:-1.1596,.9092,-2.3113;-1.9195,.3758,-2.5643;-1.2888,1.0749,-1.3532;2.7856,-.3165,1.8703;-1.5253,1.232,.3737;-2.2437,1.8234,.6203;-1.7552,-1.4018,1.0516;-1.7469,-.4436,.842;-.7322,1.5327,.8919;-1.6997,-1.4395,2.0113;2.3587,.003,1.0699;1.7891,-.7458,.7675;.9137,-.8716,-2.3993;1.6969,-.3346,-2.2431;.1719,-.2268,-2.3785;.798,-1.9828,.1372;.7881,-1.6662,-.7893;-.1051,-1.805,.4723;.6231,1.9263,1.7643;1.2806,1.2278,1.5251;.3894,1.7351,2.6781; 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 382.0389240401 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 3.100e-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 0.012 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" 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:-1.1596,.9092,-2.3113;-1.9195,.3758,-2.5643;-1.2888,1.0749,-1.3532;2.7856,-.3165,1.8703;-1.5253,1.232,.3737;-2.2437,1.8234,.6203;-1.7552,-1.4018,1.0516;-1.7469,-.4436,.842;-.7322,1.5327,.8919;-1.6997,-1.4395,2.0113;2.3587,.003,1.0699;1.7891,-.7458,.7675;.9137,-.8716,-2.3993;1.6969,-.3346,-2.2431;.1719,-.2268,-2.3785;.798,-1.9828,.1372;.7881,-1.6662,-.7893;-.1051,-1.805,.4723;.6231,1.9263,1.7643;1.2806,1.2278,1.5251;.3894,1.7351,2.6781; 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 1548 GEPOL Volume 821.2036 GEPOL Surface-area 675.8971 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00623631 382.03892404 -916.04516035 -1497.19258675 581.14742640 -0.06994992 -1064.70022215 530.69398584 2.00624136 35.000037058212 35.000037058212 70.000074116425 -35.084817577647 -3.126514568410 -38.211332146057 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 -530.3705 -530.0880 -530.0561 -530.0047 -529.9994 -529.9566 -529.6773 -30.5522 -30.1890 -30.1373 -30.0312 -29.7291 -29.6412 -29.3471 -16.1984 -15.9419 -15.9123 -15.8659 -15.8022 -15.7105 -15.5376 -13.1899 -12.8824 -12.7073 -12.1492 -12.0508 -11.8674 -11.5033 -10.2327 -10.0163 -9.9529 -9.9327 -9.8718 -9.8664 -9.6577 3.0382 4.3309 4.3719 4.8596 5.4469 5.5271 6.7180 7.9083 8.1358 8.6374 9.3916 9.5975 9.8487 10.2466 22.1290 22.8201 23.0644 23.3078 23.9512 24.3560 24.7074 25.1143 25.3444 25.7113 26.1365 26.5816 26.7818 27.0844 27.4096 27.7879 28.2607 28.4000 28.8658 29.3116 30.9302 31.2041 31.3450 31.7984 32.1025 32.4384 32.8253 33.0950 33.4491 33.5518 34.1195 35.7445 35.9215 37.6594 40.2578 46.9269 47.7967 48.1080 48.2025 48.3281 48.3993 48.4186 48.4770 48.6021 48.6784 48.7542 48.7683 48.7926 48.9201 48.9304 49.0931 49.1945 49.3430 49.4339 49.6302 50.7870 51.7694 52.3668 53.3650 53.7314 53.9144 54.3649 55.7816 68.0391 68.4723 68.7118 69.0023 69.8057 70.0270 71.2573 74.2581 74.5596 74.7369 75.1140 75.4830 75.7173 76.4870 687.4551 689.2395 690.8960 694.3728 695.0362 695.9681 696.5470 -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 -0.914250 0.458643 0.466048 0.458308 -0.899374 0.470908 -0.915030 0.462290 0.475938 0.456920 -0.920781 0.457535 -0.917505 0.454968 0.456563 -0.955021 0.448898 0.447358 -0.916865 0.464943 0.459504 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 8.9143 0.5414 0.5340 0.5417 8.8994 0.5291 8.9150 0.5377 0.5241 0.5431 8.9208 0.5425 8.9175 0.5450 0.5434 8.9550 0.5511 0.5526 8.9169 0.5351 0.5405 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 -0.9143 0.4586 0.4660 0.4583 -0.8994 0.4709 -0.9150 0.4623 0.4759 0.4569 -0.9208 0.4575 -0.9175 0.4550 0.4566 -0.9550 0.4489 0.4474 -0.9169 0.4649 0.4595 1.6289 0.7733 0.8061 0.7743 1.6943 0.7628 1.6237 0.8099 0.7994 0.7755 1.6183 0.8211 1.6176 0.7774 0.8190 1.5828 0.8240 0.8285 1.6297 0.8111 0.7732 1.6289 0.7733 0.8061 0.7743 1.6943 0.7628 1.6237 0.8099 0.7994 0.7755 1.6183 0.8211 1.6176 0.7774 0.8190 1.5828 0.8240 0.8285 1.6297 0.8111 0.7732 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7752 0.6680 0.1565 0.1373 0.7750 0.7609 0.1397 0.6139 0.6680 0.7769 0.1504 0.1823 0.6405 0.1695 0.1787 0.7774 0.6629 0.1472 0.6783 0.6784 0.6420 0.7733 0 1 0 2 0 14 2 4 3 10 4 5 4 7 4 8 6 7 6 9 6 17 8 18 10 11 10 19 11 15 12 13 12 14 12 16 15 16 15 17 18 19 18 20 -0.006920294 -533.957944564780 -1.11620 -0.20766 -1.32386 0.96792 0.30854 1.27645 2.47893 0.10603 2.58496 3.17237 8.06353