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:.5624,.3991,-.5053;.903,-.147,.7248;-.6821,-.1558,-.9403;.3902,1.7849,-.3787;1.6119,.0918,-1.4654;-2.1402,.3821,-.3833;2.503,-.9737,-1.3968;2.7274,-1.9504,1.5375;-1.2152,3.0306,.469;-3.8476,-1.4306,1.6697;3.2174,-1.7617,-1.338;4.0758,-1.3998,-1.6056;-2.9594,.829,-.0577;-2.6703,1.7656,.2814;3.3057,-2.0552,-.341;-3.3585,.2802,.7215;-2.1538,3.0899,.6908;-2.1777,3.1318,1.6545;3.4159,-2.4335,1.0648;3.1781,-3.3638,1.157;-3.9737,-.4887,1.839;-4.9277,-.36,1.7954;1.3865,.3099,-2.3771; 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 646.8172511802 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 2.023e-02 Time for diagonalization 0.006 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 0.021 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:.5624,.3991,-.5053;.903,-.147,.7248;-.6821,-.1558,-.9403;.3902,1.7849,-.3787;1.6119,.0918,-1.4654;-2.1402,.3821,-.3833;2.503,-.9737,-1.3968;2.7274,-1.9504,1.5375;-1.2152,3.0306,.469;-3.8476,-1.4306,1.6697;3.2174,-1.7617,-1.338;4.0758,-1.3998,-1.6056;-2.9594,.829,-.0577;-2.6703,1.7656,.2814;3.3057,-2.0552,-.341;-3.3585,.2802,.7215;-2.1538,3.0899,.6908;-2.1777,3.1318,1.6545;3.4159,-2.4335,1.0648;3.1781,-3.3638,1.157;-3.9737,-.4887,1.839;-4.9277,-.36,1.7954;1.3865,.3099,-2.3771; 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 1617 GEPOL Volume 1056.2055 GEPOL Surface-area 796.1030 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16355304 646.81725118 -1428.98080422 -2359.78003302 930.79922880 -0.14475241 -1559.40473332 777.24118028 2.00633313 45.999974295143 45.999974295143 91.999948590287 -49.264216730768 -4.187466479866 -53.451683210634 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 -682.0403 -681.6523 -681.6473 -532.0696 -532.0144 -531.2511 -531.1698 -531.1687 -530.6298 -192.2254 -35.7577 -34.5444 -34.3482 -32.4709 -32.4433 -31.1479 -31.1365 -30.9561 -30.3834 -18.0433 -17.7208 -17.6254 -17.6040 -17.3029 -16.7644 -16.6890 -16.6568 -16.1484 -15.3753 -15.2018 -14.0118 -13.7559 -13.2318 -13.1347 -12.9559 -12.8440 -12.6515 -12.5244 -12.2749 -12.0764 -11.6608 -11.4018 -11.1220 -11.0773 -10.8850 -10.5094 3.1188 3.2950 3.8790 4.2329 4.8196 5.5377 5.7521 5.9472 6.0138 7.5107 7.7437 7.9355 8.3213 9.1770 9.6011 9.7393 10.3013 12.1719 12.6198 13.5649 14.7160 20.4886 21.5290 21.7549 22.5222 22.7794 23.1465 23.5676 23.9584 24.3080 24.5859 25.2929 25.8423 25.9957 26.1000 26.3277 26.4235 27.4709 27.5994 28.3214 28.7653 29.6357 30.2643 30.4174 30.5045 31.0934 31.4775 31.5629 31.8873 32.0492 32.1575 32.5106 32.9604 33.0851 33.3188 34.2229 34.3120 34.7313 34.9146 35.3879 35.8762 36.7750 37.0028 37.7251 38.0330 38.6360 40.4054 41.3601 42.5778 44.8172 45.6912 46.0620 46.3141 46.3607 46.5152 46.6497 47.1794 47.3240 47.4203 47.6122 47.7066 47.7372 47.8551 48.1436 48.5485 48.7745 48.9183 49.0609 49.1161 49.3054 49.7992 50.0051 51.4057 51.9743 52.3685 52.6900 53.4008 55.9178 62.1290 64.7053 64.7706 65.1021 65.2496 65.9669 67.0548 68.3295 70.3835 71.9022 71.9684 72.0656 72.7001 73.6138 76.7110 77.6504 78.3307 80.4003 82.6973 86.8510 88.6605 88.8316 270.5726 687.7237 687.9831 691.3511 693.8772 697.1038 697.2671 889.7138 890.5205 898.1214 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 0.719913 -0.394018 -0.423143 -0.404803 -0.768052 0.523309 0.544448 0.489025 0.484319 0.490541 -0.856655 0.517041 -0.882559 0.518304 0.521983 0.519945 -0.861171 0.490045 -0.853727 0.493165 -0.853735 0.490559 0.495265 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 4.2801 9.3940 9.4231 9.4048 8.7681 0.4767 0.4556 0.5110 0.5157 0.5095 8.8567 0.4830 8.8826 0.4817 0.4780 0.4801 8.8612 0.5100 8.8537 0.5068 8.8537 0.5094 0.5047 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 0.7199 -0.3940 -0.4231 -0.4048 -0.7681 0.5233 0.5444 0.4890 0.4843 0.4905 -0.8567 0.5170 -0.8826 0.5183 0.5220 0.5199 -0.8612 0.4900 -0.8537 0.4932 -0.8537 0.4906 0.4953 3.6253 1.0051 0.9878 0.9965 1.8777 0.7502 0.7177 0.7515 0.7668 0.7446 1.7523 0.7222 1.7185 0.7552 0.7487 0.7554 1.7259 0.7456 1.7346 0.7423 1.7334 0.7443 0.7371 3.6253 1.0051 0.9878 0.9965 1.8777 0.7502 0.7177 0.7515 0.7668 0.7446 1.7523 0.7222 1.7185 0.7552 0.7487 0.7554 1.7259 0.7456 1.7346 0.7423 1.7334 0.7443 0.7371 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9595 0.8117 0.9191 0.8750 0.1344 0.2382 0.7260 0.6101 0.4730 0.7382 0.7210 0.7450 0.7204 0.5134 0.5219 0.5256 0.2342 0.2347 0.2284 0.7460 0.7426 0.7448 0 1 0 2 0 3 0 4 2 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007309484 -782.100332585632 -4.02048 3.30175 -0.71873 -5.09724 2.67579 -2.42145 4.01819 -3.04854 0.96965 2.70559 6.87705 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:.5636,.4026,-.5049;.9064,-.1344,.7284;-.6795,-.1595,-.9345;.3871,1.7875,-.3882;1.6137,.0935,-1.4641;-2.141,.3834,-.3831;2.5055,-.9721,-1.3933;2.723,-1.951,1.5376;-1.2174,3.0335,.4684;-3.842,-1.4315,1.6672;3.2172,-1.7624,-1.3369;4.0754,-1.406,-1.6131;-2.9618,.8287,-.0604;-2.6743,1.7662,.2785;3.3108,-2.053,-.3398;-3.3584,.2797,.7206;-2.1558,3.0878,.6939;-2.1746,3.1286,1.658;3.411,-2.4364,1.0657;3.168,-3.3658,1.1571;-3.9689,-.4902,1.8368;-4.9245,-.3628,1.7989;1.3874,.3084,-2.3765; 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 646.8227308395 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 2.022e-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 0.015 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:.5636,.4026,-.5049;.9064,-.1344,.7284;-.6795,-.1595,-.9345;.3871,1.7875,-.3882;1.6137,.0935,-1.4641;-2.141,.3834,-.3831;2.5055,-.9721,-1.3933;2.723,-1.951,1.5376;-1.2174,3.0335,.4684;-3.842,-1.4315,1.6672;3.2172,-1.7624,-1.3369;4.0754,-1.406,-1.6131;-2.9618,.8287,-.0604;-2.6743,1.7662,.2785;3.3108,-2.053,-.3398;-3.3584,.2797,.7206;-2.1558,3.0878,.6939;-2.1746,3.1286,1.658;3.411,-2.4364,1.0657;3.168,-3.3658,1.1571;-3.9689,-.4902,1.8368;-4.9245,-.3628,1.7989;1.3874,.3084,-2.3765; 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 1616 GEPOL Volume 1056.3472 GEPOL Surface-area 796.2801 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -782.16352646 646.82273084 -1428.98625730 -2359.80491355 930.81865625 -0.14478029 -1559.40075200 777.23722553 2.00633822 45.999973117639 45.999973117639 91.999946235278 -49.263840825363 -4.187439567776 -53.451280393140 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 -682.0306 -681.6481 -681.6461 -532.0780 -532.0129 -531.2413 -531.1711 -531.1690 -530.6247 -192.2182 -35.7566 -34.5379 -34.3511 -32.4720 -32.4431 -31.1442 -31.1287 -30.9522 -30.3781 -18.0363 -17.7184 -17.6280 -17.6074 -17.2993 -16.7511 -16.6796 -16.6540 -16.1460 -15.3747 -15.2009 -14.0086 -13.7596 -13.2327 -13.1322 -12.9552 -12.8432 -12.6511 -12.5244 -12.2723 -12.0732 -11.6578 -11.4006 -11.1198 -11.0726 -10.8833 -10.5042 3.1162 3.2919 3.8752 4.2303 4.8167 5.5367 5.7488 5.9426 6.0100 7.5138 7.7483 7.9346 8.3207 9.1758 9.6031 9.7433 10.3078 12.1780 12.6219 13.5788 14.7332 20.4796 21.5264 21.7532 22.5470 22.7774 23.1590 23.5663 23.9434 24.3051 24.5857 25.2908 25.8345 25.9964 26.0980 26.3244 26.4248 27.4710 27.5907 28.3158 28.7719 29.6359 30.2618 30.4166 30.5016 31.0937 31.4835 31.5623 31.8789 32.0526 32.1607 32.5113 32.9293 33.0801 33.3251 34.2103 34.3277 34.7320 34.9256 35.3814 35.8864 36.7662 37.0208 37.7301 38.0224 38.6288 40.3927 41.3693 42.5790 44.8256 45.7086 46.0727 46.3132 46.3669 46.5212 46.6533 47.1796 47.3279 47.4215 47.6229 47.7071 47.7369 47.8538 48.1458 48.5573 48.7739 48.9332 49.0522 49.1087 49.3120 49.8074 49.9942 51.4202 51.9678 52.3797 52.6876 53.4072 55.9265 62.1373 64.6894 64.7612 65.0916 65.2672 65.9780 67.0683 68.3512 70.3915 71.8852 71.9473 72.0480 72.6796 73.6014 76.6838 77.6745 78.3363 80.4102 82.7102 86.8658 88.6828 88.8491 270.5879 687.7228 687.9839 691.3495 693.8673 697.1024 697.2654 889.7268 890.5388 898.1398 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 0.719004 -0.393949 -0.423231 -0.404156 -0.768118 0.523077 0.544427 0.488953 0.484362 0.490589 -0.856739 0.517189 -0.882508 0.518338 0.522085 0.519977 -0.861107 0.490047 -0.853669 0.493113 -0.853659 0.490787 0.495188 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 4.2810 9.3939 9.4232 9.4042 8.7681 0.4769 0.4556 0.5110 0.5156 0.5094 8.8567 0.4828 8.8825 0.4817 0.4779 0.4800 8.8611 0.5100 8.8537 0.5069 8.8537 0.5092 0.5048 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 0.7190 -0.3939 -0.4232 -0.4042 -0.7681 0.5231 0.5444 0.4890 0.4844 0.4906 -0.8567 0.5172 -0.8825 0.5183 0.5221 0.5200 -0.8611 0.4900 -0.8537 0.4931 -0.8537 0.4908 0.4952 3.6266 1.0052 0.9876 0.9972 1.8776 0.7505 0.7177 0.7515 0.7667 0.7445 1.7522 0.7221 1.7187 0.7551 0.7486 0.7552 1.7260 0.7456 1.7345 0.7423 1.7335 0.7442 0.7371 3.6266 1.0052 0.9876 0.9972 1.8776 0.7505 0.7177 0.7515 0.7667 0.7445 1.7522 0.7221 1.7187 0.7551 0.7486 0.7552 1.7260 0.7456 1.7345 0.7423 1.7335 0.7442 0.7371 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.9596 0.8120 0.9201 0.8749 0.1342 0.2381 0.7261 0.6106 0.4731 0.7383 0.7211 0.7449 0.7202 0.5135 0.5221 0.5251 0.2339 0.2344 0.2288 0.7460 0.7426 0.7446 0 1 0 2 0 3 0 4 2 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007307874 -782.100334730923 -4.02647 3.30738 -0.71909 -5.12699 2.70070 -2.42628 4.01524 -3.04719 0.96805 2.70944 6.88685 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:.5636,.4026,-.5049;.9064,-.1344,.7284;-.6795,-.1595,-.9345;.3871,1.7875,-.3882;1.6137,.0935,-1.4641;-2.141,.3834,-.3831;2.5055,-.9721,-1.3933;2.723,-1.951,1.5376;-1.2174,3.0335,.4684;-3.842,-1.4315,1.6672;3.2172,-1.7624,-1.3369;4.0754,-1.406,-1.6131;-2.9618,.8287,-.0604;-2.6743,1.7662,.2785;3.3108,-2.053,-.3398;-3.3584,.2797,.7206;-2.1558,3.0878,.6939;-2.1746,3.1286,1.658;3.411,-2.4364,1.0657;3.168,-3.3658,1.1571;-3.9689,-.4902,1.8368;-4.9245,-.3628,1.7989;1.3874,.3084,-2.3765; 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 646.8227308395 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 2.022e-02 Time for diagonalization 0.011 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 0.023 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:.5636,.4026,-.5049;.9064,-.1344,.7284;-.6795,-.1595,-.9345;.3871,1.7875,-.3882;1.6137,.0935,-1.4641;-2.141,.3834,-.3831;2.5055,-.9721,-1.3933;2.723,-1.951,1.5376;-1.2174,3.0335,.4684;-3.842,-1.4315,1.6672;3.2172,-1.7624,-1.3369;4.0754,-1.406,-1.6131;-2.9618,.8287,-.0604;-2.6743,1.7662,.2785;3.3108,-2.053,-.3398;-3.3584,.2797,.7206;-2.1558,3.0878,.6939;-2.1746,3.1286,1.658;3.411,-2.4364,1.0657;3.168,-3.3658,1.1571;-3.9689,-.4902,1.8368;-4.9245,-.3628,1.7989;1.3874,.3084,-2.3765; 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 1616 GEPOL Volume 1056.3472 GEPOL Surface-area 796.2801 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16355122 646.82273084 -1428.98628206 -2359.80609667 930.81981462 -0.14478052 -1559.40227038 777.23871917 2.00633632 45.999973116515 45.999973116515 91.999946233030 -49.263884526743 -4.187440703814 -53.451325230557 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 -682.0317 -681.6480 -681.6446 -532.0769 -532.0154 -531.2459 -531.1739 -531.1705 -530.6266 -192.2165 -35.7562 -34.5378 -34.3504 -32.4720 -32.4440 -31.1455 -31.1303 -30.9533 -30.3785 -18.0365 -17.7191 -17.6281 -17.6078 -17.2994 -16.7524 -16.6802 -16.6554 -16.1459 -15.3745 -15.2008 -14.0092 -13.7605 -13.2329 -13.1326 -12.9555 -12.8430 -12.6515 -12.5251 -12.2720 -12.0731 -11.6574 -11.4007 -11.1210 -11.0743 -10.8844 -10.5046 3.1158 3.2914 3.8747 4.2300 4.8167 5.5364 5.7482 5.9424 6.0094 7.5139 7.7480 7.9348 8.3205 9.1756 9.6029 9.7426 10.3078 12.1786 12.6223 13.5794 14.7341 20.4791 21.5261 21.7528 22.5470 22.7771 23.1586 23.5657 23.9429 24.3049 24.5851 25.2908 25.8338 25.9956 26.0973 26.3236 26.4245 27.4706 27.5903 28.3156 28.7714 29.6358 30.2615 30.4161 30.5014 31.0932 31.4830 31.5617 31.8782 32.0520 32.1603 32.5113 32.9292 33.0802 33.3250 34.2102 34.3277 34.7323 34.9256 35.3811 35.8864 36.7662 37.0209 37.7301 38.0223 38.6288 40.3926 41.3693 42.5789 44.8259 45.7086 46.0725 46.3126 46.3668 46.5211 46.6532 47.1786 47.3272 47.4206 47.6217 47.7063 47.7359 47.8531 48.1451 48.5574 48.7733 48.9334 49.0520 49.1080 49.3114 49.8072 49.9936 51.4200 51.9672 52.3797 52.6873 53.4068 55.9266 62.1377 64.6883 64.7602 65.0912 65.2675 65.9786 67.0689 68.3513 70.3920 71.8845 71.9462 72.0468 72.6791 73.6015 76.6835 77.6737 78.3355 80.4099 82.7105 86.8664 88.6834 88.8501 270.5894 687.7207 687.9814 691.3476 693.8653 697.1012 697.2643 889.7266 890.5394 898.1401 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 0.719052 -0.393965 -0.423251 -0.404138 -0.768162 0.523079 0.544417 0.488973 0.484366 0.490630 -0.856712 0.517195 -0.882533 0.518358 0.522100 0.520000 -0.861123 0.490046 -0.853739 0.493126 -0.853699 0.490793 0.495186 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 4.2809 9.3940 9.4233 9.4041 8.7682 0.4769 0.4556 0.5110 0.5156 0.5094 8.8567 0.4828 8.8825 0.4816 0.4779 0.4800 8.8611 0.5100 8.8537 0.5069 8.8537 0.5092 0.5048 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 0.7191 -0.3940 -0.4233 -0.4041 -0.7682 0.5231 0.5444 0.4890 0.4844 0.4906 -0.8567 0.5172 -0.8825 0.5184 0.5221 0.5200 -0.8611 0.4900 -0.8537 0.4931 -0.8537 0.4908 0.4952 3.6265 1.0052 0.9876 0.9972 1.8775 0.7505 0.7177 0.7515 0.7667 0.7445 1.7523 0.7221 1.7187 0.7551 0.7486 0.7552 1.7260 0.7456 1.7344 0.7423 1.7335 0.7442 0.7371 3.6265 1.0052 0.9876 0.9972 1.8775 0.7505 0.7177 0.7515 0.7667 0.7445 1.7523 0.7221 1.7187 0.7551 0.7486 0.7552 1.7260 0.7456 1.7344 0.7423 1.7335 0.7442 0.7371 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9596 0.8120 0.9202 0.8748 0.1342 0.2381 0.7261 0.6106 0.4731 0.7383 0.7212 0.7449 0.7202 0.5136 0.5221 0.5251 0.2339 0.2344 0.2288 0.7460 0.7426 0.7446 0 1 0 2 0 3 0 4 2 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007307874 -782.100359485707 -4.02647 3.30736 -0.71910 -5.12699 2.70071 -2.42627 4.01524 -3.04727 0.96798 2.70941 6.88677