Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.1463,-.497,-.7873;.3229,-1.727,-.3281;-.5802,.2727,.2892;.9271,.1794,-1.4426;-1.2654,-.6361,-1.7214;-2.4217,-1.2796,-1.3042;2.2555,.6964,-.4647;1.0443,.6313,2.437;4.1631,3.4965,-.5326;-2.8506,-.4524,1.593;2.9378,.9109,.2068;3.147,1.9303,.1712;-3.3161,-1.759,-.9592;-3.4725,-1.4487,.0234;2.5334,.6582,1.1286;-3.1497,-2.7157,-.9341;3.4709,3.3576,.1267;3.8772,3.6111,.9672;1.9273,.2409,2.4121;1.7664,-.709,2.3476;-3.6461,-.9629,1.3959;-4.3572,-.3107,1.3973;-1.0023,-1.0188,-2.5705; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 652.4803475519 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 1.985e-02 Time for diagonalization 0.009 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 0.020 sec 1 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" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.1463,-.497,-.7873;.3229,-1.727,-.3281;-.5802,.2727,.2892;.9271,.1794,-1.4426;-1.2654,-.6361,-1.7214;-2.4217,-1.2796,-1.3042;2.2555,.6964,-.4647;1.0443,.6313,2.437;4.1631,3.4965,-.5326;-2.8506,-.4524,1.593;2.9378,.9109,.2068;3.147,1.9303,.1712;-3.3161,-1.759,-.9592;-3.4725,-1.4487,.0234;2.5334,.6582,1.1286;-3.1497,-2.7157,-.9341;3.4709,3.3576,.1267;3.8772,3.6111,.9672;1.9273,.2409,2.4121;1.7664,-.709,2.3476;-3.6461,-.9629,1.3959;-4.3572,-.3107,1.3973;-1.0023,-1.0188,-2.5705; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 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 1644 GEPOL Volume 1062.7473 GEPOL Surface-area 814.9425 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16175908 652.48034755 -1434.64210664 -2370.87019078 936.22808414 -0.14838566 -1559.37142231 777.20966322 2.00637163 46.000025659514 46.000025659514 92.000051319028 -49.259121046700 -4.186265137618 -53.445386184318 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.9371 -681.5963 -681.5057 -532.0869 -532.0293 -531.2450 -531.2425 -531.2295 -530.6634 -192.1344 -35.6632 -34.4394 -34.2538 -32.4689 -32.4453 -31.1974 -31.1238 -30.9977 -30.3568 -17.9234 -17.7107 -17.6058 -17.5168 -17.2817 -16.7168 -16.6967 -16.6842 -16.0621 -15.2812 -15.1360 -13.9169 -13.7676 -13.2651 -13.1207 -12.9754 -12.7759 -12.6827 -12.4721 -12.1739 -12.0242 -11.5593 -11.4279 -11.1947 -11.0520 -10.9302 -10.4627 2.9175 3.2958 3.7935 4.1685 4.8204 5.4518 5.6344 5.9230 5.9523 7.3838 7.8832 8.0296 8.4061 9.2946 9.5419 9.9243 10.3273 12.5144 12.8489 13.1104 14.8918 20.6546 21.5419 21.6510 22.0432 22.8382 22.9780 23.9509 24.0560 24.4298 24.9565 25.2726 25.6406 26.0015 26.0281 26.3108 26.7452 27.4470 28.0241 28.3684 28.9611 29.6090 30.0480 30.6375 30.7734 31.0743 31.3235 31.6257 31.8015 31.9716 32.1167 32.1823 32.6817 33.2387 33.4731 33.8006 34.1543 34.7349 34.9507 35.7400 36.1774 36.3792 36.7335 37.0792 38.1897 38.3997 39.5514 41.1000 42.5297 44.9969 45.8651 46.0477 46.3095 46.3363 46.5496 46.6415 47.1857 47.3465 47.4714 47.6187 47.6518 47.7089 47.8249 48.0744 48.5149 48.7112 48.8932 49.1474 49.2666 49.6849 50.1011 50.3701 51.1887 51.8602 51.9989 53.0563 53.4967 56.7781 62.2907 64.5883 64.6219 64.8546 65.8498 66.0312 67.4989 68.1081 70.2638 71.6355 71.9012 71.9914 72.1179 73.0115 76.2285 77.1412 78.5254 79.9834 82.7314 87.1970 88.8245 88.9314 270.5747 687.3319 688.0089 691.1461 694.1065 697.1005 697.3415 890.0769 890.4731 898.7123 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.706136 -0.400084 -0.401701 -0.424794 -0.773139 0.542991 0.523661 0.489363 0.492616 0.489163 -0.883559 0.522485 -0.856406 0.520898 0.521889 0.516892 -0.852553 0.492522 -0.851987 0.492602 -0.853710 0.492534 0.494179 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2939 9.4001 9.4017 9.4248 8.7731 0.4570 0.4763 0.5106 0.5074 0.5108 8.8836 0.4775 8.8564 0.4791 0.4781 0.4831 8.8526 0.5075 8.8520 0.5074 8.8537 0.5075 0.5058 5.0000 9.0000 9.0000 9.0000 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 1.0000 0.7061 -0.4001 -0.4017 -0.4248 -0.7731 0.5430 0.5237 0.4894 0.4926 0.4892 -0.8836 0.5225 -0.8564 0.5209 0.5219 0.5169 -0.8526 0.4925 -0.8520 0.4926 -0.8537 0.4925 0.4942 3.6550 1.0041 0.9946 0.9832 1.8753 0.7197 0.7488 0.7502 0.7426 0.7511 1.7164 0.7514 1.7532 0.7494 0.7504 0.7224 1.7369 0.7428 1.7400 0.7434 1.7344 0.7427 0.7378 3.6550 1.0041 0.9946 0.9832 1.8753 0.7197 0.7488 0.7502 0.7426 0.7511 1.7164 0.7514 1.7532 0.7494 0.7504 0.7224 1.7369 0.7428 1.7400 0.7434 1.7344 0.7427 0.7378 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9690 0.9360 0.8164 0.8538 0.1254 0.2529 0.7275 0.4606 0.6175 0.7395 0.7428 0.7376 0.5152 0.5218 0.2352 0.5172 0.7202 0.2328 0.2288 0.7429 0.7415 0.7433 0 1 0 2 0 3 0 4 3 6 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 20 14 18 16 17 18 19 20 21 -0.007494844 -782.100861245213 0.21664 -0.19456 0.02209 4.87038 -3.79648 1.07390 6.42986 -5.10396 1.32590 1.70639 4.33729 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.143,-.4911,-.7911;.3353,-1.7173,-.3306;-.583,.2781,.2831;.9276,.1879,-1.4469;-1.2607,-.6372,-1.7257;-2.4038,-1.2912,-1.2935;2.2542,.6934,-.4653;1.043,.6317,2.4348;4.157,3.4926,-.5322;-2.8518,-.4619,1.6052;2.9388,.9072,.2061;3.1441,1.9272,.1728;-3.3106,-1.7538,-.9604;-3.4804,-1.438,.018;2.5377,.6519,1.1282;-3.1606,-2.7118,-.9327;3.4647,3.3554,.1262;3.8709,3.6077,.9648;1.9257,.2414,2.4113;1.7649,-.7091,2.3515;-3.6497,-.9639,1.3953;-4.358,-.308,1.403;-.9973,-1.0228,-2.5706; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 652.6556772676 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 1.944e-02 Time for diagonalization 0.007 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 0.019 sec 1 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" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.143,-.4911,-.7911;.3353,-1.7173,-.3306;-.583,.2781,.2831;.9276,.1879,-1.4469;-1.2607,-.6372,-1.7257;-2.4038,-1.2912,-1.2935;2.2542,.6934,-.4653;1.043,.6317,2.4348;4.157,3.4926,-.5322;-2.8518,-.4619,1.6052;2.9388,.9072,.2061;3.1441,1.9272,.1728;-3.3106,-1.7538,-.9604;-3.4804,-1.438,.018;2.5377,.6519,1.1282;-3.1606,-2.7118,-.9327;3.4647,3.3554,.1262;3.8709,3.6077,.9648;1.9257,.2414,2.4113;1.7649,-.7091,2.3515;-3.6497,-.9639,1.3953;-4.358,-.308,1.403;-.9973,-1.0228,-2.5706; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 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 1640 GEPOL Volume 1062.6717 GEPOL Surface-area 815.3310 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16182366 652.65567727 -1434.81750093 -2371.21660890 936.39910796 -0.14841165 -1559.38403142 777.22220776 2.00635547 46.000026343913 46.000026343913 92.000052687825 -49.260887259943 -4.186452772273 -53.447340032216 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.9400 -681.5977 -681.5060 -532.0723 -532.0376 -531.2418 -531.2401 -531.2257 -530.6542 -192.1325 -35.6690 -34.4440 -34.2559 -32.4684 -32.4497 -31.2029 -31.1202 -31.0023 -30.3738 -17.9216 -17.7114 -17.6188 -17.5236 -17.2963 -16.7177 -16.7053 -16.6852 -16.0706 -15.2817 -15.1402 -13.9219 -13.7646 -13.2700 -13.1194 -12.9764 -12.7686 -12.6775 -12.4773 -12.1725 -12.0282 -11.5610 -11.4305 -11.1920 -11.0522 -10.9284 -10.4759 2.9214 3.3003 3.8042 4.1772 4.8380 5.4565 5.6323 5.9241 5.9682 7.3797 7.9032 8.0151 8.4045 9.2837 9.5512 9.9245 10.3984 12.5135 12.8550 13.1204 14.8999 20.6581 21.5346 21.6857 22.0651 22.8471 22.9790 23.9494 24.0547 24.4297 24.9729 25.2808 25.6322 26.0027 26.0202 26.3309 26.7314 27.4422 28.0443 28.3431 28.9538 29.6007 30.0597 30.6215 30.7977 31.0833 31.3245 31.6246 31.8045 31.9796 32.1083 32.1930 32.6849 33.2414 33.4600 33.7955 34.1606 34.7348 34.9551 35.7420 36.1905 36.3890 36.7284 37.0545 38.1548 38.4006 39.5862 41.0385 42.5352 45.0010 45.8671 46.0425 46.3254 46.3417 46.5504 46.6448 47.1888 47.3398 47.4649 47.6202 47.6481 47.7079 47.8282 48.0516 48.5139 48.7387 48.9052 49.1720 49.2928 49.6954 50.1081 50.4098 51.2052 51.8537 52.0274 53.0567 53.4982 56.7812 62.2918 64.6060 64.6271 64.8850 65.9111 66.0506 67.5156 68.1995 70.3009 71.6627 71.9024 72.0402 72.0911 73.0738 76.2379 77.1598 78.5395 79.9702 82.7201 87.1888 88.8664 88.9403 270.5724 687.3477 688.0180 691.1562 694.0703 697.1071 697.4209 890.1126 890.4634 898.7375 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.705763 -0.400356 -0.401428 -0.424445 -0.773066 0.543975 0.524172 0.489346 0.492480 0.489332 -0.883871 0.522331 -0.857022 0.520841 0.521941 0.516645 -0.852275 0.492298 -0.852024 0.492535 -0.853894 0.492611 0.494111 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2942 9.4004 9.4014 9.4244 8.7731 0.4560 0.4758 0.5107 0.5075 0.5107 8.8839 0.4777 8.8570 0.4792 0.4781 0.4834 8.8523 0.5077 8.8520 0.5075 8.8539 0.5074 0.5059 5.0000 9.0000 9.0000 9.0000 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 1.0000 0.7058 -0.4004 -0.4014 -0.4244 -0.7731 0.5440 0.5242 0.4893 0.4925 0.4893 -0.8839 0.5223 -0.8570 0.5208 0.5219 0.5166 -0.8523 0.4923 -0.8520 0.4925 -0.8539 0.4926 0.4941 3.6558 1.0038 0.9950 0.9836 1.8755 0.7182 0.7482 0.7502 0.7427 0.7508 1.7162 0.7516 1.7517 0.7499 0.7504 0.7226 1.7372 0.7429 1.7399 0.7434 1.7343 0.7427 0.7379 3.6558 1.0038 0.9950 0.9836 1.8755 0.7182 0.7482 0.7502 0.7427 0.7508 1.7162 0.7516 1.7517 0.7499 0.7504 0.7226 1.7372 0.7429 1.7399 0.7434 1.7343 0.7427 0.7379 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.9686 0.9370 0.8162 0.8537 0.1261 0.2532 0.7276 0.4587 0.6163 0.7395 0.7430 0.7377 0.5155 0.5221 0.2350 0.5175 0.7205 0.2328 0.2286 0.7432 0.7415 0.7432 0 1 0 2 0 3 0 4 3 6 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 20 14 18 16 17 18 19 20 21 -0.007494554 -782.100915334718 0.18196 -0.17652 0.00544 4.79677 -3.75767 1.03910 6.48722 -5.11966 1.36755 1.71754 4.36565 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.1384,-.4871,-.7943;.3487,-1.709,-.3314;-.5864,.2816,.2764;.9295,.1955,-1.45;-1.2539,-.642,-1.7303;-2.403,-1.2837,-1.2976;2.2545,.6875,-.4677;1.0426,.6312,2.4344;4.1481,3.4896,-.5317;-2.8559,-.4692,1.6226;2.9391,.9016,.2055;3.1412,1.9219,.1711;-3.3059,-1.7474,-.9566;-3.4717,-1.4367,.0232;2.5354,.649,1.1269;-3.1607,-2.7051,-.9378;3.4559,3.3521,.1259;3.8617,3.6036,.9635;1.925,.2409,2.4113;1.7642,-.7099,2.3557;-3.6559,-.9623,1.3983;-4.3604,-.3017,1.405;-.9893,-1.0319,-2.5711; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 652.8076306500 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 1.951e-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 0.008 sec Total time needed 0.014 sec 1 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" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.1384,-.4871,-.7943;.3487,-1.709,-.3314;-.5864,.2816,.2764;.9295,.1955,-1.45;-1.2539,-.642,-1.7303;-2.403,-1.2837,-1.2976;2.2545,.6875,-.4677;1.0426,.6312,2.4344;4.1481,3.4896,-.5317;-2.8559,-.4692,1.6226;2.9391,.9016,.2055;3.1412,1.9219,.1711;-3.3059,-1.7474,-.9566;-3.4717,-1.4367,.0232;2.5354,.649,1.1269;-3.1607,-2.7051,-.9378;3.4559,3.3521,.1259;3.8617,3.6036,.9635;1.925,.2409,2.4113;1.7642,-.7099,2.3557;-3.6559,-.9623,1.3983;-4.3604,-.3017,1.405;-.9893,-1.0319,-2.5711; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 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 1647 GEPOL Volume 1062.6127 GEPOL Surface-area 816.0369 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16183687 652.80763065 -1434.96946752 -2371.51867772 936.54921020 -0.14834042 -1559.39268659 777.23084972 2.00634430 46.000025560954 46.000025560954 92.000051121908 -49.262183288487 -4.186590364726 -53.448773653212 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.9473 -681.5991 -681.5047 -532.0618 -532.0386 -531.2398 -531.2388 -531.2212 -530.6474 -192.1345 -35.6749 -34.4505 -34.2569 -32.4679 -32.4521 -31.2085 -31.1124 -31.0064 -30.3802 -17.9236 -17.7096 -17.6350 -17.5337 -17.3033 -16.7175 -16.7131 -16.6863 -16.0778 -15.2838 -15.1440 -13.9277 -13.7586 -13.2642 -13.1199 -12.9780 -12.7667 -12.6729 -12.4817 -12.1724 -12.0313 -11.5629 -11.4324 -11.1915 -11.0513 -10.9290 -10.4732 2.9259 3.3046 3.8115 4.1784 4.8547 5.4640 5.6326 5.9255 5.9789 7.3749 7.9131 7.9997 8.4077 9.3137 9.5582 9.9273 10.3922 12.4982 12.8382 13.1388 14.8981 20.6550 21.5544 21.6757 22.0598 22.8602 22.9782 23.9394 24.0562 24.4355 24.9721 25.2800 25.6271 26.0051 26.0221 26.3465 26.7297 27.4505 28.0651 28.3202 28.9558 29.6138 30.0796 30.6293 30.8128 31.0834 31.3284 31.6323 31.7940 31.9804 32.1160 32.2020 32.6886 33.2482 33.4519 33.7844 34.1648 34.7267 34.9553 35.7487 36.1878 36.3702 36.7122 37.0022 38.0952 38.3996 39.5960 41.0935 42.5445 44.9991 45.8763 46.0374 46.3275 46.3376 46.5594 46.6410 47.1933 47.3319 47.4700 47.6169 47.6515 47.7063 47.8258 48.0539 48.5156 48.7471 48.9010 49.1579 49.3132 49.6984 50.1262 50.3966 51.2206 51.8521 52.0430 53.0631 53.5056 56.7920 62.2835 64.6164 64.6329 64.9071 65.9445 66.0523 67.5117 68.2410 70.2985 71.7010 71.9089 72.0679 72.0773 73.1145 76.3167 77.1806 78.5603 80.0537 82.7217 87.1877 88.8541 88.9642 270.5875 687.3577 688.0048 691.1663 694.0926 697.1233 697.4091 890.1205 890.4551 898.7433 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.705475 -0.400498 -0.401126 -0.424149 -0.773205 0.544149 0.524401 0.489380 0.492392 0.489481 -0.883995 0.522105 -0.857156 0.521240 0.521943 0.516585 -0.852204 0.492171 -0.852040 0.492476 -0.854059 0.492652 0.493983 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2945 9.4005 9.4011 9.4241 8.7732 0.4559 0.4756 0.5106 0.5076 0.5105 8.8840 0.4779 8.8572 0.4788 0.4781 0.4834 8.8522 0.5078 8.8520 0.5075 8.8541 0.5073 0.5060 5.0000 9.0000 9.0000 9.0000 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 1.0000 0.7055 -0.4005 -0.4011 -0.4241 -0.7732 0.5441 0.5244 0.4894 0.4924 0.4895 -0.8840 0.5221 -0.8572 0.5212 0.5219 0.5166 -0.8522 0.4922 -0.8520 0.4925 -0.8541 0.4927 0.4940 3.6561 1.0036 0.9953 0.9841 1.8752 0.7183 0.7480 0.7500 0.7428 0.7505 1.7162 0.7518 1.7513 0.7495 0.7504 0.7227 1.7373 0.7430 1.7397 0.7435 1.7338 0.7427 0.7379 3.6561 1.0036 0.9953 0.9841 1.8752 0.7183 0.7480 0.7500 0.7428 0.7505 1.7162 0.7518 1.7513 0.7495 0.7504 0.7227 1.7373 0.7430 1.7397 0.7435 1.7338 0.7427 0.7379 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.9684 0.9381 0.8157 0.8535 0.1270 0.2531 0.7277 0.4587 0.6152 0.7396 0.7431 0.7380 0.5160 0.5223 0.2349 0.5172 0.7205 0.2324 0.2284 0.7433 0.7416 0.7431 0 1 0 2 0 3 0 4 3 6 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 20 14 18 16 17 18 19 20 21 -0.007493595 -782.100962596062 0.14504 -0.15141 -0.00637 4.74463 -3.72596 1.01867 6.52146 -5.14050 1.38095 1.71603 4.36180 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.1313,-.4837,-.7986;.3623,-1.7023,-.3337;-.5879,.2826,.2696;.9345,.2037,-1.4527;-1.2438,-.647,-1.7366;-2.3976,-1.2763,-1.2997;2.2536,.6815,-.4698;1.0421,.6316,2.4331;4.1358,3.4877,-.5323;-2.86,-.4782,1.6424;2.939,.8943,.2036;3.1369,1.9152,.17;-3.3004,-1.7366,-.954;-3.4682,-1.4267,.0252;2.5348,.6427,1.1249;-3.1636,-2.6956,-.94;3.4435,3.3484,.1249;3.8481,3.6009,.963;1.9242,.2403,2.4114;1.7624,-.7106,2.3608;-3.6612,-.9618,1.4026;-4.3614,-.2968,1.4107;-.9775,-1.0445,-2.5735; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 653.0068743984 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 1.950e-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 0.012 sec Total time needed 0.018 sec 1 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" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.1313,-.4837,-.7986;.3623,-1.7023,-.3337;-.5879,.2826,.2696;.9345,.2037,-1.4527;-1.2438,-.647,-1.7366;-2.3976,-1.2763,-1.2997;2.2536,.6815,-.4698;1.0421,.6316,2.4331;4.1358,3.4877,-.5323;-2.86,-.4782,1.6424;2.939,.8943,.2036;3.1369,1.9152,.17;-3.3004,-1.7366,-.954;-3.4682,-1.4267,.0252;2.5348,.6427,1.1249;-3.1636,-2.6956,-.94;3.4435,3.3484,.1249;3.8481,3.6009,.963;1.9242,.2403,2.4114;1.7624,-.7106,2.3608;-3.6612,-.9618,1.4026;-4.3614,-.2968,1.4107;-.9775,-1.0445,-2.5735; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 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 1646 GEPOL Volume 1062.6869 GEPOL Surface-area 816.7945 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16187385 653.00687440 -1435.16874825 -2371.92592151 936.75717326 -0.14829193 -1559.39523293 777.23335908 2.00634110 46.000024424619 46.000024424619 92.000048849238 -49.262527547410 -4.186664603697 -53.449192151107 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.9593 -681.6005 -681.5037 -532.0592 -532.0355 -531.2376 -531.2358 -531.2244 -530.6513 -192.1356 -35.6820 -34.4607 -34.2581 -32.4667 -32.4467 -31.2060 -31.1088 -31.0047 -30.3793 -17.9288 -17.7020 -17.6403 -17.5444 -17.3066 -16.7185 -16.7108 -16.6857 -16.0824 -15.2885 -15.1473 -13.9332 -13.7521 -13.2596 -13.1186 -12.9811 -12.7654 -12.6661 -12.4850 -12.1760 -12.0345 -11.5660 -11.4346 -11.1883 -11.0505 -10.9286 -10.4734 2.9291 3.3059 3.8121 4.1736 4.8579 5.4772 5.6349 5.9274 5.9777 7.3684 7.9125 7.9822 8.4072 9.3315 9.5685 9.9277 10.4024 12.4893 12.8200 13.1492 14.8999 20.6531 21.5647 21.6833 22.0603 22.8741 22.9713 23.9180 24.0497 24.4347 24.9737 25.2754 25.6179 26.0048 26.0244 26.3492 26.7284 27.4547 28.0728 28.2912 28.9582 29.6199 30.0923 30.6282 30.8175 31.0866 31.3305 31.6307 31.7867 31.9757 32.1254 32.2081 32.6969 33.2448 33.4490 33.7736 34.1677 34.7267 34.9583 35.7462 36.1837 36.3593 36.6992 36.9380 38.0469 38.4236 39.6079 41.1252 42.5529 45.0069 45.8717 46.0373 46.3286 46.3364 46.5710 46.6435 47.1938 47.3314 47.4693 47.6185 47.6529 47.7073 47.8245 48.0602 48.5211 48.7624 48.8943 49.1367 49.3344 49.6972 50.1369 50.3972 51.2325 51.8569 52.0617 53.0626 53.5218 56.8065 62.2812 64.6218 64.6445 64.9049 65.9737 66.0519 67.4777 68.2311 70.3063 71.7565 71.9106 72.0649 72.1008 73.1181 76.3766 77.2379 78.5598 80.0879 82.7211 87.1927 88.8415 88.9773 270.5997 687.3685 687.9962 691.1657 694.0947 697.1367 697.4039 890.1208 890.4566 898.7515 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.705322 -0.400582 -0.400718 -0.424073 -0.773311 0.544623 0.524696 0.489403 0.492351 0.489580 -0.884168 0.521783 -0.857761 0.521542 0.521887 0.516703 -0.852366 0.492155 -0.852059 0.492404 -0.854045 0.492612 0.494021 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2947 9.4006 9.4007 9.4241 8.7733 0.4554 0.4753 0.5106 0.5076 0.5104 8.8842 0.4782 8.8578 0.4785 0.4781 0.4833 8.8524 0.5078 8.8521 0.5076 8.8540 0.5074 0.5060 5.0000 9.0000 9.0000 9.0000 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 1.0000 0.7053 -0.4006 -0.4007 -0.4241 -0.7733 0.5446 0.5247 0.4894 0.4924 0.4896 -0.8842 0.5218 -0.8578 0.5215 0.5219 0.5167 -0.8524 0.4922 -0.8521 0.4924 -0.8540 0.4926 0.4940 3.6563 1.0034 0.9958 0.9844 1.8751 0.7179 0.7478 0.7500 0.7428 0.7501 1.7162 0.7522 1.7502 0.7493 0.7505 0.7226 1.7370 0.7430 1.7397 0.7436 1.7338 0.7427 0.7380 3.6563 1.0034 0.9958 0.9844 1.8751 0.7179 0.7478 0.7500 0.7428 0.7501 1.7162 0.7522 1.7502 0.7493 0.7505 0.7226 1.7370 0.7430 1.7397 0.7436 1.7338 0.7427 0.7380 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9682 0.9394 0.8144 0.8536 0.1284 0.2532 0.7277 0.4581 0.6137 0.7397 0.7431 0.7384 0.5168 0.5225 0.2346 0.5169 0.7203 0.2323 0.2282 0.7433 0.7417 0.7431 0 1 0 2 0 3 0 4 3 6 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 20 14 18 16 17 18 19 20 21 -0.007493213 -782.100989146805 0.08768 -0.11746 -0.02977 4.70284 -3.70085 1.00199 6.56679 -5.16277 1.40402 1.72515 4.38497 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.1218,-.483,-.8038;.3769,-1.6992,-.3385;-.5853,.2792,.2635;.9428,.2104,-1.4548;-1.2304,-.6517,-1.7448;-2.3872,-1.2676,-1.2997;2.2526,.6724,-.4725;1.0418,.6326,2.4316;4.1176,3.4887,-.5331;-2.8649,-.4872,1.6667;2.9385,.8851,.2009;3.1309,1.9066,.1673;-3.2941,-1.7181,-.9513;-3.4595,-1.4144,.0298;2.5334,.6355,1.1224;-3.1725,-2.68,-.9466;3.4254,3.3443,.1237;3.8279,3.5991,.9631;1.9231,.2393,2.4119;1.7596,-.7114,2.3665;-3.6667,-.9602,1.4091;-4.3612,-.2898,1.4167;-.9628,-1.0614,-2.5768; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 653.2920119698 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 1.942e-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 0.016 sec 1 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" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.1218,-.483,-.8038;.3769,-1.6992,-.3385;-.5853,.2792,.2635;.9428,.2104,-1.4548;-1.2304,-.6517,-1.7448;-2.3872,-1.2676,-1.2997;2.2526,.6724,-.4725;1.0418,.6326,2.4316;4.1176,3.4887,-.5331;-2.8649,-.4872,1.6667;2.9385,.8851,.2009;3.1309,1.9066,.1673;-3.2941,-1.7181,-.9513;-3.4595,-1.4144,.0298;2.5334,.6355,1.1224;-3.1725,-2.68,-.9466;3.4254,3.3443,.1237;3.8279,3.5991,.9631;1.9231,.2393,2.4119;1.7596,-.7114,2.3665;-3.6667,-.9602,1.4091;-4.3612,-.2898,1.4167;-.9628,-1.0614,-2.5768; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 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 1642 GEPOL Volume 1062.7243 GEPOL Surface-area 817.4955 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16193836 653.29201197 -1435.45395033 -2372.50197147 937.04802114 -0.14832061 -1559.39506814 777.23312979 2.00634148 46.000021611928 46.000021611928 92.000043223856 -49.262450556408 -4.186732406207 -53.449182962615 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.9732 -681.6040 -681.5054 -532.0611 -532.0310 -531.2364 -531.2305 -531.2254 -530.6603 -192.1387 -35.6912 -34.4727 -34.2621 -32.4647 -32.4393 -31.1990 -31.1080 -30.9998 -30.3791 -17.9366 -17.6904 -17.6352 -17.5547 -17.3093 -16.7203 -16.7026 -16.6839 -16.0866 -15.2961 -15.1518 -13.9386 -13.7442 -13.2562 -13.1170 -12.9860 -12.7673 -12.6638 -12.4874 -12.1825 -12.0390 -11.5712 -11.4384 -11.1826 -11.0500 -10.9274 -10.4783 2.9324 3.3062 3.8112 4.1645 4.8555 5.4950 5.6400 5.9292 5.9731 7.3614 7.9029 7.9544 8.4109 9.3523 9.5818 9.9300 10.4207 12.4841 12.7977 13.1501 14.9028 20.6489 21.5722 21.7047 22.0700 22.8880 22.9593 23.8961 24.0405 24.4339 24.9696 25.2652 25.6101 26.0032 26.0316 26.3497 26.7217 27.4536 28.0715 28.2623 28.9653 29.6240 30.0978 30.6211 30.8162 31.0896 31.3350 31.6150 31.7724 31.9659 32.1382 32.2152 32.7055 33.2346 33.4546 33.7673 34.1660 34.7371 34.9641 35.7440 36.1761 36.3553 36.6907 36.8479 37.9982 38.4728 39.6315 41.1305 42.5616 45.0134 45.8602 46.0409 46.3285 46.3413 46.5891 46.6561 47.1889 47.3346 47.4691 47.6222 47.6556 47.7104 47.8281 48.0641 48.5301 48.7735 48.8886 49.0931 49.3468 49.6979 50.1505 50.4021 51.2460 51.8679 52.0834 53.0581 53.5417 56.8236 62.2893 64.6202 64.6601 64.8954 65.9932 66.0550 67.4212 68.2329 70.3226 71.8120 71.9179 72.0681 72.1506 73.1127 76.4156 77.3262 78.5487 80.0859 82.7175 87.1909 88.8351 88.9820 270.6053 687.3824 687.9869 691.1618 694.1022 697.1586 697.4308 890.1160 890.4659 898.7570 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.705170 -0.400478 -0.400165 -0.424338 -0.773146 0.545201 0.525099 0.489392 0.492260 0.489665 -0.884480 0.521381 -0.858524 0.521771 0.521773 0.516811 -0.852566 0.492093 -0.852074 0.492333 -0.853943 0.492538 0.494225 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2948 9.4005 9.4002 9.4243 8.7731 0.4548 0.4749 0.5106 0.5077 0.5103 8.8845 0.4786 8.8585 0.4782 0.4782 0.4832 8.8526 0.5079 8.8521 0.5077 8.8539 0.5075 0.5058 5.0000 9.0000 9.0000 9.0000 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 1.0000 0.7052 -0.4005 -0.4002 -0.4243 -0.7731 0.5452 0.5251 0.4894 0.4923 0.4897 -0.8845 0.5214 -0.8585 0.5218 0.5218 0.5168 -0.8526 0.4921 -0.8521 0.4923 -0.8539 0.4925 0.4942 3.6565 1.0035 0.9964 0.9843 1.8755 0.7172 0.7474 0.7499 0.7429 0.7497 1.7160 0.7527 1.7488 0.7491 0.7506 0.7226 1.7367 0.7431 1.7396 0.7437 1.7338 0.7428 0.7378 3.6565 1.0035 0.9964 0.9843 1.8755 0.7172 0.7474 0.7499 0.7429 0.7497 1.7160 0.7527 1.7488 0.7491 0.7506 0.7226 1.7367 0.7431 1.7396 0.7437 1.7338 0.7428 0.7378 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.9683 0.9409 0.8120 0.8539 0.1304 0.2535 0.7275 0.4570 0.6115 0.7397 0.7432 0.7389 0.5179 0.5229 0.2341 0.5168 0.7202 0.2320 0.2280 0.7434 0.7417 0.7432 0 1 0 2 0 3 0 4 3 6 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 20 14 18 16 17 18 19 20 21 -0.007494223 -782.101001460493 0.00579 -0.07024 -0.06445 4.68203 -3.69762 0.98441 6.61771 -5.19100 1.42670 1.73456 4.40890 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.1218,-.483,-.8038;.3769,-1.6992,-.3385;-.5853,.2792,.2635;.9428,.2104,-1.4548;-1.2304,-.6517,-1.7448;-2.3872,-1.2676,-1.2997;2.2526,.6724,-.4725;1.0418,.6326,2.4316;4.1176,3.4887,-.5331;-2.8649,-.4872,1.6667;2.9385,.8851,.2009;3.1309,1.9066,.1673;-3.2941,-1.7181,-.9513;-3.4595,-1.4144,.0298;2.5334,.6355,1.1224;-3.1725,-2.68,-.9466;3.4254,3.3443,.1237;3.8279,3.5991,.9631;1.9231,.2393,2.4119;1.7596,-.7114,2.3665;-3.6667,-.9602,1.4091;-4.3612,-.2898,1.4167;-.9628,-1.0614,-2.5768; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 653.2920119698 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 1.942e-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 0.016 sec 1 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" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.1218,-.483,-.8038;.3769,-1.6992,-.3385;-.5853,.2792,.2635;.9428,.2104,-1.4548;-1.2304,-.6517,-1.7448;-2.3872,-1.2676,-1.2997;2.2526,.6724,-.4725;1.0418,.6326,2.4316;4.1176,3.4887,-.5331;-2.8649,-.4872,1.6667;2.9385,.8851,.2009;3.1309,1.9066,.1673;-3.2941,-1.7181,-.9513;-3.4595,-1.4144,.0298;2.5334,.6355,1.1224;-3.1725,-2.68,-.9466;3.4254,3.3443,.1237;3.8279,3.5991,.9631;1.9231,.2393,2.4119;1.7596,-.7114,2.3665;-3.6667,-.9602,1.4091;-4.3612,-.2898,1.4167;-.9628,-1.0614,-2.5768; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 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 1642 GEPOL Volume 1062.7243 GEPOL Surface-area 817.4955 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16191547 653.29201197 -1435.45392744 -2372.50064208 937.04671464 -0.14832013 -1559.39363372 777.23171825 2.00634328 46.000021613034 46.000021613034 92.000043226067 -49.262409142782 -4.186730872819 -53.449140015601 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.9785 -681.6019 -681.5036 -532.0580 -532.0327 -531.2354 -531.2300 -531.2166 -530.6591 -192.1403 -35.6919 -34.4738 -34.2618 -32.4651 -32.4382 -31.1972 -31.1078 -30.9984 -30.3788 -17.9369 -17.6904 -17.6344 -17.5544 -17.3093 -16.7202 -16.7005 -16.6833 -16.0872 -15.2966 -15.1519 -13.9382 -13.7436 -13.2563 -13.1163 -12.9863 -12.7673 -12.6633 -12.4870 -12.1830 -12.0389 -11.5713 -11.4382 -11.1810 -11.0495 -10.9261 -10.4781 2.9325 3.3065 3.8117 4.1646 4.8556 5.4948 5.6401 5.9294 5.9741 7.3614 7.9031 7.9544 8.4110 9.3527 9.5816 9.9300 10.4209 12.4836 12.7971 13.1495 14.9022 20.6491 21.5726 21.7050 22.0703 22.8880 22.9595 23.8963 24.0409 24.4342 24.9701 25.2655 25.6104 26.0038 26.0318 26.3504 26.7219 27.4538 28.0717 28.2627 28.9657 29.6241 30.0980 30.6212 30.8166 31.0895 31.3366 31.6154 31.7728 31.9672 32.1383 32.2155 32.7054 33.2347 33.4545 33.7669 34.1659 34.7367 34.9637 35.7441 36.1762 36.3552 36.6907 36.8481 37.9983 38.4724 39.6316 41.1305 42.5611 45.0132 45.8599 46.0410 46.3283 46.3415 46.5895 46.6563 47.1892 47.3365 47.4693 47.6234 47.6560 47.7115 47.8285 48.0644 48.5321 48.7737 48.8882 49.0932 49.3471 49.6981 50.1510 50.4022 51.2461 51.8682 52.0837 53.0580 53.5417 56.8236 62.2888 64.6210 64.6603 64.8968 65.9928 66.0543 67.4208 68.2335 70.3221 71.8133 71.9181 72.0682 72.1510 73.1123 76.4163 77.3259 78.5489 80.0864 82.7172 87.1902 88.8345 88.9814 270.6039 687.3854 687.9880 691.1662 694.1032 697.1590 697.4319 890.1129 890.4673 898.7572 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.705139 -0.400452 -0.400135 -0.424378 -0.773129 0.545192 0.525121 0.489385 0.492212 0.489669 -0.884515 0.521365 -0.858481 0.521754 0.521775 0.516800 -0.852447 0.492044 -0.852058 0.492327 -0.853940 0.492532 0.494217 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2949 9.4005 9.4001 9.4244 8.7731 0.4548 0.4749 0.5106 0.5078 0.5103 8.8845 0.4786 8.8585 0.4782 0.4782 0.4832 8.8524 0.5080 8.8521 0.5077 8.8539 0.5075 0.5058 5.0000 9.0000 9.0000 9.0000 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 1.0000 0.7051 -0.4005 -0.4001 -0.4244 -0.7731 0.5452 0.5251 0.4894 0.4922 0.4897 -0.8845 0.5214 -0.8585 0.5218 0.5218 0.5168 -0.8524 0.4920 -0.8521 0.4923 -0.8539 0.4925 0.4942 3.6565 1.0035 0.9964 0.9842 1.8755 0.7172 0.7474 0.7499 0.7429 0.7497 1.7160 0.7527 1.7489 0.7492 0.7506 0.7226 1.7368 0.7432 1.7396 0.7437 1.7338 0.7428 0.7379 3.6565 1.0035 0.9964 0.9842 1.8755 0.7172 0.7474 0.7499 0.7429 0.7497 1.7160 0.7527 1.7489 0.7492 0.7506 0.7226 1.7368 0.7432 1.7396 0.7437 1.7338 0.7428 0.7379 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9684 0.9409 0.8120 0.8539 0.1304 0.2534 0.7275 0.4570 0.6115 0.7397 0.7432 0.7389 0.5179 0.5229 0.2341 0.5168 0.7202 0.2320 0.2280 0.7434 0.7417 0.7432 0 1 0 2 0 3 0 4 3 6 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 20 14 18 16 17 18 19 20 21 -0.007494223 -782.100978576034 0.00579 -0.07043 -0.06464 4.68203 -3.69763 0.98440 6.61771 -5.19107 1.42663 1.73451 4.40877