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:-.0121,-.2684,-.995;-.679,.5783,-.0897;.8187,.4874,-1.817;.7772,-1.1803,-.2595;-1.039,-.9668,-1.7663;-2.168,-1.5018,-1.1731;3.2934,1.8154,-.2801;3.0044,-.8689,2.0801;.7209,3.337,.8467;-3.6108,-.876,1.9963;3.1773,1.7074,.6779;2.2128,2.0592,.9149;-3.0505,-1.9131,-.7251;-3.7573,-1.901,-1.3904;3.2054,.6721,.8832;-3.3465,-1.2962,.0564;.9,2.4962,1.286;.2817,1.8665,.8804;3.1765,-.73,1.1391;2.3676,-1.0256,.6879;-3.7167,-.399,1.1639;-3.0408,.2903,1.1896;-.6761,-1.6165,-2.38; 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 667.8488398217 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 1.965e-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 0.012 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:-.0121,-.2684,-.995;-.679,.5783,-.0897;.8187,.4874,-1.817;.7772,-1.1803,-.2595;-1.039,-.9668,-1.7663;-2.168,-1.5018,-1.1731;3.2934,1.8154,-.2801;3.0044,-.8689,2.0801;.7209,3.337,.8467;-3.6108,-.876,1.9963;3.1773,1.7074,.6779;2.2128,2.0592,.9149;-3.0505,-1.9131,-.7251;-3.7573,-1.901,-1.3904;3.2054,.6721,.8832;-3.3465,-1.2962,.0564;.9,2.4962,1.286;.2817,1.8665,.8804;3.1765,-.73,1.1391;2.3676,-1.0256,.6879;-3.7167,-.399,1.1639;-3.0408,.2903,1.1896;-.6761,-1.6165,-2.38; 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 1632 GEPOL Volume 1053.4940 GEPOL Surface-area 789.0722 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16546584 667.84883982 -1450.01430566 -2400.73325490 950.71894924 -0.14893757 -1559.38504263 777.21957679 2.00636357 45.999980566757 45.999980566757 91.999961133514 -49.260261388307 -4.188157524000 -53.448418912307 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 -681.9376 -681.8410 -681.5541 -532.1079 -532.0654 -531.2252 -531.1795 -531.1763 -530.6785 -192.2212 -35.7640 -34.5373 -34.3510 -32.5128 -32.4426 -31.1604 -31.1068 -30.9396 -30.4091 -17.8410 -17.6324 -17.6107 -17.5867 -17.5091 -16.8423 -16.7147 -16.6620 -16.0871 -15.3456 -15.2472 -13.9254 -13.7357 -13.3394 -13.1904 -13.0343 -12.8027 -12.6634 -12.5663 -12.2537 -12.1682 -11.6563 -11.3712 -11.0781 -11.0451 -10.9483 -10.5262 2.8919 3.2483 4.1281 4.2853 4.7036 4.8447 5.6880 6.1853 6.7283 7.3178 7.8991 8.3377 8.4785 9.2587 9.7438 9.9127 10.3697 12.5053 12.7263 13.2548 14.7598 20.8642 21.4771 21.5765 22.6064 22.7760 22.9128 23.5837 23.9026 24.2488 25.1732 25.3162 25.5909 25.8707 25.9695 26.2951 27.1190 27.3939 27.6447 27.9577 28.4247 29.9384 30.1903 30.5843 30.6966 31.2848 31.5899 31.6777 31.8895 32.2529 32.3418 32.7410 32.8915 32.9937 33.4384 33.9938 34.1243 34.6850 35.0228 35.4800 35.9225 36.3636 36.9620 37.5674 37.8533 38.9115 40.5461 41.1403 43.0217 45.0297 45.9526 46.1646 46.2390 46.2445 46.4829 46.6880 47.1454 47.3179 47.4277 47.5974 47.6678 47.7532 48.0524 48.5473 48.6578 48.8039 48.8916 49.2232 49.3214 49.3746 49.8573 50.6744 51.3838 51.8221 52.2108 53.0248 53.3774 56.1679 62.2906 64.6449 65.6436 66.2224 66.8219 67.2382 67.3481 67.9755 68.4563 70.2320 72.0056 72.4271 73.2825 74.0127 76.2779 76.4728 79.3261 80.2389 82.8279 87.2135 88.7831 89.0437 270.6356 687.9583 688.5770 693.0135 693.8866 697.2639 697.3163 889.8136 890.5233 898.5289 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 0.715972 -0.409874 -0.397024 -0.407743 -0.770973 0.543485 0.517614 0.491093 0.490504 0.492075 -0.850885 0.522570 -0.858437 0.517256 0.522877 0.520888 -0.878071 0.494301 -0.875491 0.489638 -0.853956 0.488006 0.496175 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 4.2840 9.4099 9.3970 9.4077 8.7710 0.4565 0.4824 0.5089 0.5095 0.5079 8.8509 0.4774 8.8584 0.4827 0.4771 0.4791 8.8781 0.5057 8.8755 0.5104 8.8540 0.5120 0.5038 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 0.7160 -0.4099 -0.3970 -0.4077 -0.7710 0.5435 0.5176 0.4911 0.4905 0.4921 -0.8509 0.5226 -0.8584 0.5173 0.5229 0.5209 -0.8781 0.4943 -0.8755 0.4896 -0.8540 0.4880 0.4962 3.6332 0.9957 1.0027 1.0052 1.8777 0.7179 0.7224 0.7449 0.7455 0.7432 1.7574 0.7468 1.7482 0.7222 0.7461 0.7506 1.7087 0.7701 1.7121 0.7746 1.7336 0.7522 0.7349 3.6332 0.9957 1.0027 1.0052 1.8777 0.7179 0.7224 0.7449 0.7455 0.7432 1.7574 0.7468 1.7482 0.7222 0.7461 0.7506 1.7087 0.7701 1.7121 0.7746 1.7336 0.7522 0.7349 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8526 0.9695 0.8777 0.8633 0.2489 0.7251 0.4623 0.7185 0.7454 0.7461 0.7437 0.4976 0.4942 0.2486 0.7201 0.5192 0.2535 0.2309 0.6751 0.6798 0.7395 0 1 0 2 0 3 0 4 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 14 18 15 20 16 17 18 19 20 21 -0.007774974 -782.101511685639 -2.61081 1.11790 -1.49290 1.25688 -1.16185 0.09503 7.77852 -6.51194 1.26658 1.96011 4.98219 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:-.0103,-.2686,-.9922;-.6785,.5776,-.0866;.8226,.4877,-1.8109;.7765,-1.1828,-.257;-1.0373,-.9637,-1.7661;-2.1665,-1.4993,-1.172;3.2892,1.8147,-.2818;2.9984,-.8694,2.0771;.7217,3.3374,.8457;-3.6158,-.8744,1.9958;3.1775,1.7066,.6757;2.2161,2.0622,.9197;-3.0471,-1.9135,-.7238;-3.754,-1.9039,-1.3877;3.2041,.6711,.881;-3.3445,-1.2997,.0596;.9003,2.4955,1.283;.2818,1.8665,.8767;3.1743,-.7309,1.1378;2.3681,-1.027,.6834;-3.719,-.3991,1.1622;-3.0438,.2906,1.1893;-.6748,-1.6113,-2.3828; 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 668.0728802672 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 1.964e-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 0.034 sec Total time needed 0.041 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:-.0103,-.2686,-.9922;-.6785,.5776,-.0866;.8226,.4877,-1.8109;.7765,-1.1828,-.257;-1.0373,-.9637,-1.7661;-2.1665,-1.4993,-1.172;3.2892,1.8147,-.2818;2.9984,-.8694,2.0771;.7217,3.3374,.8457;-3.6158,-.8744,1.9958;3.1775,1.7066,.6757;2.2161,2.0622,.9197;-3.0471,-1.9135,-.7238;-3.754,-1.9039,-1.3877;3.2041,.6711,.881;-3.3445,-1.2997,.0596;.9003,2.4955,1.283;.2818,1.8665,.8767;3.1743,-.7309,1.1378;2.3681,-1.027,.6834;-3.719,-.3991,1.1622;-3.0438,.2906,1.1893;-.6748,-1.6113,-2.3828; 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 1632 GEPOL Volume 1053.2131 GEPOL Surface-area 788.8506 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16554079 668.07288027 -1450.23842105 -2401.17814840 950.93972734 -0.14872930 -1559.39280902 777.22726823 2.00635370 45.999982403384 45.999982403384 91.999964806767 -49.261244725471 -4.188265931543 -53.449510657013 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 -681.9347 -681.8429 -681.5591 -532.1021 -532.0667 -531.2266 -531.1829 -531.1790 -530.6771 -192.2225 -35.7649 -34.5377 -34.3556 -32.5148 -32.4488 -31.1658 -31.1104 -30.9451 -30.4056 -17.8423 -17.6414 -17.6199 -17.5899 -17.5138 -16.8521 -16.7171 -16.6663 -16.0880 -15.3484 -15.2478 -13.9264 -13.7397 -13.3446 -13.1897 -13.0339 -12.8035 -12.6632 -12.5633 -12.2565 -12.1687 -11.6587 -11.3724 -11.0796 -11.0446 -10.9497 -10.5252 2.8962 3.2521 4.1323 4.2891 4.7123 4.8484 5.6901 6.1964 6.7339 7.3193 7.9013 8.3384 8.4857 9.2579 9.7477 9.9171 10.3725 12.5051 12.7243 13.2570 14.7613 20.8562 21.4707 21.5707 22.6029 22.7893 22.9253 23.5785 23.8982 24.2454 25.1800 25.3163 25.5890 25.8688 25.9661 26.2915 27.1109 27.3996 27.6453 27.9616 28.4230 29.9399 30.1868 30.5804 30.6922 31.2899 31.5901 31.6709 31.9000 32.2609 32.3399 32.7606 32.8946 33.0052 33.4410 33.9982 34.1274 34.6823 35.0343 35.4882 35.9247 36.3673 36.9662 37.5704 37.8572 38.9107 40.5598 41.1396 43.0153 45.0312 45.9499 46.1662 46.2359 46.2450 46.4764 46.6886 47.1467 47.3119 47.4258 47.5906 47.6646 47.7477 48.0469 48.5447 48.6601 48.8021 48.8910 49.2261 49.3195 49.3748 49.8554 50.6864 51.3851 51.8081 52.2089 53.0318 53.4052 56.1629 62.2921 64.6521 65.6367 66.2340 66.8180 67.2515 67.3848 68.0028 68.4831 70.2421 72.0107 72.4359 73.3241 74.0396 76.3157 76.4929 79.3439 80.2279 82.8262 87.2220 88.7906 89.0367 270.6311 687.9638 688.5957 693.0100 693.8868 697.2457 697.2997 889.8070 890.5314 898.5327 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 0.716121 -0.410231 -0.396722 -0.407673 -0.770961 0.543618 0.517504 0.491038 0.490501 0.492100 -0.850967 0.522688 -0.858498 0.517203 0.523045 0.521000 -0.878488 0.494442 -0.875761 0.489790 -0.853918 0.488037 0.496133 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 4.2839 9.4102 9.3967 9.4077 8.7710 0.4564 0.4825 0.5090 0.5095 0.5079 8.8510 0.4773 8.8585 0.4828 0.4770 0.4790 8.8785 0.5056 8.8758 0.5102 8.8539 0.5120 0.5039 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 0.7161 -0.4102 -0.3967 -0.4077 -0.7710 0.5436 0.5175 0.4910 0.4905 0.4921 -0.8510 0.5227 -0.8585 0.5172 0.5230 0.5210 -0.8785 0.4944 -0.8758 0.4898 -0.8539 0.4880 0.4961 3.6330 0.9953 1.0031 1.0054 1.8777 0.7178 0.7225 0.7449 0.7455 0.7431 1.7574 0.7468 1.7480 0.7222 0.7459 0.7505 1.7081 0.7701 1.7119 0.7746 1.7338 0.7521 0.7349 3.6330 0.9953 1.0031 1.0054 1.8777 0.7178 0.7225 0.7449 0.7455 0.7431 1.7574 0.7468 1.7480 0.7222 0.7459 0.7505 1.7081 0.7701 1.7119 0.7746 1.7338 0.7521 0.7349 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.8517 0.9698 0.8776 0.8636 0.2486 0.7252 0.4624 0.7185 0.7455 0.7461 0.7437 0.4976 0.4941 0.2485 0.7202 0.5189 0.2534 0.2311 0.6745 0.6794 0.7395 0 1 0 2 0 3 0 4 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 14 18 15 20 16 17 18 19 20 21 -0.007780136 -782.101544928087 -2.62689 1.12290 -1.50399 1.26530 -1.16660 0.09870 7.75100 -6.48942 1.26158 1.96554 4.99600 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:-.0072,-.2671,-.9859;-.6771,.5784,-.0793;.8293,.4892,-1.7996;.7752,-1.1855,-.251;-1.0342,-.9571,-1.7641;-2.1615,-1.4998,-1.1687;3.2907,1.815,-.2814;2.991,-.8721,2.0707;.7254,3.34,.8429;-3.6231,-.8747,1.9946;3.1746,1.7046,.6742;2.2112,2.0553,.9151;-3.04,-1.9138,-.7185;-3.7446,-1.9165,-1.3834;3.2034,.6685,.8771;-3.3439,-1.2954,.059;.9005,2.4969,1.2788;.2799,1.8698,.8726;3.1708,-.7337,1.1333;2.3667,-1.0291,.6757;-3.7247,-.3994,1.161;-3.0514,.2918,1.1908;-.6719,-1.599,-2.3874; 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 668.5231156523 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 1.964e-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 0.015 sec Total time needed 0.022 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:-.0072,-.2671,-.9859;-.6771,.5784,-.0793;.8293,.4892,-1.7996;.7752,-1.1855,-.251;-1.0342,-.9571,-1.7641;-2.1615,-1.4998,-1.1687;3.2907,1.815,-.2814;2.991,-.8721,2.0707;.7254,3.34,.8429;-3.6231,-.8747,1.9946;3.1746,1.7046,.6742;2.2112,2.0553,.9151;-3.04,-1.9138,-.7185;-3.7446,-1.9165,-1.3834;3.2034,.6685,.8771;-3.3439,-1.2954,.059;.9005,2.4969,1.2788;.2799,1.8698,.8726;3.1708,-.7337,1.1333;2.3667,-1.0291,.6757;-3.7247,-.3994,1.161;-3.0514,.2918,1.1908;-.6719,-1.599,-2.3874; 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 1631 GEPOL Volume 1053.0227 GEPOL Surface-area 788.6653 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16565476 668.52311565 -1450.68877042 -2402.06749856 951.37872814 -0.14851326 -1559.40335633 777.23770157 2.00634034 45.999987655268 45.999987655268 91.999975310537 -49.262645911998 -4.188478249726 -53.451124161725 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 -681.9342 -681.8508 -681.5665 -532.0963 -532.0661 -531.2291 -531.1753 -531.1743 -530.6737 -192.2248 -35.7676 -34.5397 -34.3648 -32.5214 -32.4568 -31.1699 -31.1157 -30.9484 -30.4005 -17.8454 -17.6516 -17.6331 -17.5901 -17.5230 -16.8614 -16.7212 -16.6727 -16.0895 -15.3530 -15.2501 -13.9250 -13.7367 -13.3510 -13.1923 -13.0353 -12.8053 -12.6601 -12.5620 -12.2630 -12.1706 -11.6643 -11.3716 -11.0836 -11.0463 -10.9483 -10.5236 2.9053 3.2583 4.1381 4.2946 4.7231 4.8544 5.6933 6.2152 6.7426 7.3196 7.9031 8.3563 8.4985 9.2721 9.7513 9.9323 10.3710 12.5055 12.7225 13.2550 14.7622 20.8601 21.4692 21.5724 22.5945 22.8026 22.9348 23.5709 23.8943 24.2548 25.2012 25.3124 25.5786 25.8616 25.9647 26.2819 27.1176 27.3857 27.6457 27.9594 28.4200 29.9472 30.1852 30.5937 30.6950 31.2978 31.5915 31.6756 31.9084 32.2573 32.3425 32.7616 32.8945 33.0239 33.4387 34.0097 34.1424 34.6872 35.0471 35.5144 35.9295 36.3706 36.9527 37.5750 37.8480 38.9313 40.5711 41.1481 42.9930 45.0283 45.9391 46.1636 46.2319 46.2380 46.4764 46.6934 47.1442 47.3102 47.4289 47.5950 47.6625 47.7505 48.0473 48.5373 48.6615 48.7995 48.8849 49.2284 49.3319 49.3815 49.8635 50.7025 51.3841 51.8091 52.2079 53.0420 53.4560 56.1642 62.2997 64.6548 65.6327 66.2595 66.7976 67.3065 67.4542 68.0592 68.5393 70.2526 72.0145 72.4600 73.4023 74.1078 76.3595 76.5121 79.3758 80.2189 82.8338 87.2354 88.7989 89.0146 270.6318 687.9654 688.6315 693.0467 693.8989 697.2643 697.3221 889.7936 890.5430 898.5374 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 0.716276 -0.410892 -0.396159 -0.407582 -0.770791 0.543634 0.517263 0.490865 0.490526 0.492172 -0.851078 0.522794 -0.858506 0.517139 0.523069 0.521266 -0.878858 0.494629 -0.876148 0.490024 -0.853823 0.488164 0.496018 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 4.2837 9.4109 9.3962 9.4076 8.7708 0.4564 0.4827 0.5091 0.5095 0.5078 8.8511 0.4772 8.8585 0.4829 0.4769 0.4787 8.8789 0.5054 8.8761 0.5100 8.8538 0.5118 0.5040 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 0.7163 -0.4109 -0.3962 -0.4076 -0.7708 0.5436 0.5173 0.4909 0.4905 0.4922 -0.8511 0.5228 -0.8585 0.5171 0.5231 0.5213 -0.8789 0.4946 -0.8761 0.4900 -0.8538 0.4882 0.4960 3.6327 0.9946 1.0039 1.0058 1.8780 0.7181 0.7228 0.7451 0.7456 0.7431 1.7571 0.7466 1.7478 0.7223 0.7459 0.7502 1.7076 0.7700 1.7115 0.7746 1.7339 0.7519 0.7351 3.6327 0.9946 1.0039 1.0058 1.8780 0.7181 0.7228 0.7451 0.7456 0.7431 1.7571 0.7466 1.7478 0.7223 0.7459 0.7502 1.7076 0.7700 1.7115 0.7746 1.7339 0.7519 0.7351 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.8502 0.9703 0.8770 0.8643 0.2483 0.7252 0.4628 0.7187 0.7456 0.7461 0.7436 0.4971 0.4941 0.2489 0.7202 0.5182 0.2533 0.2313 0.6736 0.6785 0.7395 0 1 0 2 0 3 0 4 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 14 18 15 20 16 17 18 19 20 21 -0.007790733 -782.101573720972 -2.64923 1.13291 -1.51633 1.25863 -1.16745 0.09118 7.67685 -6.44770 1.22915 1.95406 4.96683 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:-.0068,-.2652,-.9846;-.6768,.5807,-.0781;.8303,.4905,-1.7979;.7742,-1.1839,-.2488;-1.0335,-.9547,-1.7633;-2.1598,-1.4995,-1.167;3.2901,1.8125,-.2824;2.9912,-.8747,2.0686;.726,3.3404,.8413;-3.6277,-.8732,1.9943;3.1748,1.7035,.6738;2.2122,2.0568,.9154;-3.0369,-1.9158,-.7172;-3.742,-1.9188,-1.382;3.2018,.6677,.8783;-3.3415,-1.2995,.062;.901,2.4975,1.2777;.2811,1.8696,.8714;3.1697,-.7352,1.1307;2.3644,-1.0294,.6739;-3.7272,-.4,1.1591;-3.0546,.292,1.1892;-.671,-1.5949,-2.388; 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 668.6298276950 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 1.962e-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:-.0068,-.2652,-.9846;-.6768,.5807,-.0781;.8303,.4905,-1.7979;.7742,-1.1839,-.2488;-1.0335,-.9547,-1.7633;-2.1598,-1.4995,-1.167;3.2901,1.8125,-.2824;2.9912,-.8747,2.0686;.726,3.3404,.8413;-3.6277,-.8732,1.9943;3.1748,1.7035,.6738;2.2122,2.0568,.9154;-3.0369,-1.9158,-.7172;-3.742,-1.9188,-1.382;3.2018,.6677,.8783;-3.3415,-1.2995,.062;.901,2.4975,1.2777;.2811,1.8696,.8714;3.1697,-.7352,1.1307;2.3644,-1.0294,.6739;-3.7272,-.4,1.1591;-3.0546,.292,1.1892;-.671,-1.5949,-2.388; 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 1631 GEPOL Volume 1052.9864 GEPOL Surface-area 788.6638 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16571361 668.62982770 -1450.79554131 -2402.27859926 951.48305796 -0.14848075 -1559.39866154 777.23294793 2.00634657 45.999988660945 45.999988660945 91.999977321891 -49.262188880135 -4.188493244781 -53.450682124916 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 -681.9367 -681.8532 -681.5680 -532.0914 -532.0645 -531.2296 -531.1735 -531.1677 -530.6743 -192.2261 -35.7700 -34.5416 -34.3680 -32.5145 -32.4545 -31.1639 -31.1156 -30.9422 -30.4023 -17.8466 -17.6489 -17.6274 -17.5856 -17.5244 -16.8572 -16.7208 -16.6710 -16.0906 -15.3542 -15.2519 -13.9264 -13.7347 -13.3526 -13.1929 -13.0373 -12.8019 -12.6571 -12.5598 -12.2655 -12.1718 -11.6668 -11.3719 -11.0833 -11.0432 -10.9447 -10.5240 2.9063 3.2574 4.1389 4.2947 4.7228 4.8537 5.6931 6.2183 6.7450 7.3209 7.9030 8.3557 8.5005 9.2716 9.7581 9.9351 10.3757 12.5030 12.7251 13.2560 14.7619 20.8577 21.4725 21.5690 22.5945 22.8050 22.9397 23.5674 23.8918 24.2524 25.2022 25.3064 25.5735 25.8579 25.9622 26.2796 27.1218 27.3894 27.6478 27.9565 28.4191 29.9509 30.1839 30.5902 30.6929 31.2971 31.5908 31.6783 31.9054 32.2648 32.3397 32.7718 32.8979 33.0272 33.4364 34.0129 34.1432 34.6872 35.0496 35.5214 35.9303 36.3734 36.9512 37.5818 37.8472 38.9294 40.5752 41.1472 42.9941 45.0315 45.9445 46.1684 46.2310 46.2384 46.4756 46.6984 47.1475 47.3154 47.4320 47.5933 47.6607 47.7561 48.0464 48.5352 48.6606 48.8017 48.8822 49.2319 49.3343 49.3810 49.8588 50.7096 51.3829 51.8049 52.2075 53.0471 53.4731 56.1672 62.3060 64.6540 65.6333 66.2658 66.7926 67.3080 67.4688 68.0551 68.5225 70.2557 72.0103 72.4667 73.4168 74.1257 76.3740 76.5189 79.3768 80.2185 82.8378 87.2389 88.7958 89.0138 270.6320 687.9690 688.6461 693.0638 693.9001 697.2648 697.3224 889.7933 890.5444 898.5390 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 0.716237 -0.411057 -0.395997 -0.407518 -0.770712 0.543633 0.517276 0.490778 0.490524 0.492213 -0.851154 0.522781 -0.858453 0.517242 0.522908 0.521253 -0.879042 0.494752 -0.876250 0.490099 -0.853749 0.488210 0.496025 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 4.2838 9.4111 9.3960 9.4075 8.7707 0.4564 0.4827 0.5092 0.5095 0.5078 8.8512 0.4772 8.8585 0.4828 0.4771 0.4787 8.8790 0.5052 8.8762 0.5099 8.8537 0.5118 0.5040 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 0.7162 -0.4111 -0.3960 -0.4075 -0.7707 0.5436 0.5173 0.4908 0.4905 0.4922 -0.8512 0.5228 -0.8585 0.5172 0.5229 0.5213 -0.8790 0.4948 -0.8762 0.4901 -0.8537 0.4882 0.4960 3.6326 0.9944 1.0042 1.0060 1.8781 0.7181 0.7228 0.7452 0.7456 0.7430 1.7570 0.7466 1.7479 0.7222 0.7461 0.7502 1.7074 0.7700 1.7114 0.7746 1.7341 0.7519 0.7351 3.6326 0.9944 1.0042 1.0060 1.8781 0.7181 0.7228 0.7452 0.7456 0.7430 1.7570 0.7466 1.7479 0.7222 0.7461 0.7502 1.7074 0.7700 1.7114 0.7746 1.7341 0.7519 0.7351 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.8497 0.9705 0.8766 0.8648 0.2480 0.7252 0.4632 0.7187 0.7457 0.7460 0.7436 0.4969 0.4941 0.2490 0.7201 0.5180 0.2536 0.2316 0.6731 0.6781 0.7395 0 1 0 2 0 3 0 4 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 14 18 15 20 16 17 18 19 20 21 -0.007793687 -782.101579783652 -2.65272 1.12943 -1.52330 1.24393 -1.15765 0.08628 7.66633 -6.43708 1.22924 1.95931 4.98018 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:-.0068,-.2652,-.9846;-.6768,.5807,-.0781;.8303,.4905,-1.7979;.7742,-1.1839,-.2488;-1.0335,-.9547,-1.7633;-2.1598,-1.4995,-1.167;3.2901,1.8125,-.2824;2.9912,-.8747,2.0686;.726,3.3404,.8413;-3.6277,-.8732,1.9943;3.1748,1.7035,.6738;2.2122,2.0568,.9154;-3.0369,-1.9158,-.7172;-3.742,-1.9188,-1.382;3.2018,.6677,.8783;-3.3415,-1.2995,.062;.901,2.4975,1.2777;.2811,1.8696,.8714;3.1697,-.7352,1.1307;2.3644,-1.0294,.6739;-3.7272,-.4,1.1591;-3.0546,.292,1.1892;-.671,-1.5949,-2.388; 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 668.6298276950 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 1.962e-02 Time for diagonalization 0.016 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 0.031 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:-.0068,-.2652,-.9846;-.6768,.5807,-.0781;.8303,.4905,-1.7979;.7742,-1.1839,-.2488;-1.0335,-.9547,-1.7633;-2.1598,-1.4995,-1.167;3.2901,1.8125,-.2824;2.9912,-.8747,2.0686;.726,3.3404,.8413;-3.6277,-.8732,1.9943;3.1748,1.7035,.6738;2.2122,2.0568,.9154;-3.0369,-1.9158,-.7172;-3.742,-1.9188,-1.382;3.2018,.6677,.8783;-3.3415,-1.2995,.062;.901,2.4975,1.2777;.2811,1.8696,.8714;3.1697,-.7352,1.1307;2.3644,-1.0294,.6739;-3.7272,-.4,1.1591;-3.0546,.292,1.1892;-.671,-1.5949,-2.388; 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 1631 GEPOL Volume 1052.9864 GEPOL Surface-area 788.6638 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16572735 668.62982770 -1450.79555505 -2402.27931244 951.48375740 -0.14848133 -1559.39957600 777.23384865 2.00634542 45.999988660914 45.999988660914 91.999977321827 -49.262214661038 -4.188494313589 -53.450708974627 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 -681.9363 -681.8529 -681.5679 -532.0939 -532.0662 -531.2313 -531.1739 -531.1723 -530.6732 -192.2257 -35.7699 -34.5415 -34.3680 -32.5154 -32.4553 -31.1648 -31.1163 -30.9431 -30.4020 -17.8466 -17.6494 -17.6281 -17.5863 -17.5246 -16.8582 -16.7214 -16.6714 -16.0906 -15.3542 -15.2518 -13.9268 -13.7353 -13.3529 -13.1932 -13.0373 -12.8028 -12.6576 -12.5602 -12.2654 -12.1717 -11.6667 -11.3720 -11.0838 -11.0439 -10.9454 -10.5236 2.9060 3.2570 4.1386 4.2945 4.7223 4.8535 5.6930 6.2179 6.7449 7.3209 7.9030 8.3554 8.5003 9.2714 9.7579 9.9346 10.3756 12.5033 12.7254 13.2562 14.7621 20.8574 21.4723 21.5688 22.5943 22.8047 22.9392 23.5670 23.8913 24.2521 25.2019 25.3060 25.5729 25.8576 25.9618 26.2792 27.1216 27.3891 27.6471 27.9562 28.4189 29.9509 30.1837 30.5897 30.6926 31.2966 31.5905 31.6779 31.9051 32.2639 32.3395 32.7714 32.8977 33.0268 33.4364 34.0128 34.1431 34.6871 35.0495 35.5210 35.9302 36.3733 36.9511 37.5818 37.8471 38.9293 40.5752 41.1472 42.9940 45.0315 45.9444 46.1678 46.2307 46.2378 46.4752 46.6982 47.1471 47.3147 47.4316 47.5930 47.6601 47.7551 48.0462 48.5351 48.6607 48.8013 48.8821 49.2315 49.3339 49.3806 49.8584 50.7090 51.3829 51.8048 52.2072 53.0467 53.4730 56.1673 62.3064 64.6534 65.6334 66.2660 66.7925 67.3077 67.4682 68.0545 68.5219 70.2557 72.0097 72.4666 73.4163 74.1253 76.3734 76.5183 79.3763 80.2182 82.8381 87.2390 88.7959 89.0139 270.6324 687.9677 688.6440 693.0616 693.9001 697.2635 697.3208 889.7936 890.5446 898.5392 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 0.716240 -0.411061 -0.395998 -0.407520 -0.770690 0.543631 0.517283 0.490793 0.490525 0.492228 -0.851189 0.522792 -0.858470 0.517256 0.522922 0.521256 -0.879054 0.494762 -0.876316 0.490133 -0.853768 0.488223 0.496023 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 4.2838 9.4111 9.3960 9.4075 8.7707 0.4564 0.4827 0.5092 0.5095 0.5078 8.8512 0.4772 8.8585 0.4827 0.4771 0.4787 8.8791 0.5052 8.8763 0.5099 8.8538 0.5118 0.5040 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 0.7162 -0.4111 -0.3960 -0.4075 -0.7707 0.5436 0.5173 0.4908 0.4905 0.4922 -0.8512 0.5228 -0.8585 0.5173 0.5229 0.5213 -0.8791 0.4948 -0.8763 0.4901 -0.8538 0.4882 0.4960 3.6326 0.9944 1.0042 1.0060 1.8781 0.7181 0.7228 0.7451 0.7456 0.7430 1.7569 0.7466 1.7479 0.7222 0.7461 0.7502 1.7074 0.7700 1.7114 0.7746 1.7341 0.7519 0.7351 3.6326 0.9944 1.0042 1.0060 1.8781 0.7181 0.7228 0.7451 0.7456 0.7430 1.7569 0.7466 1.7479 0.7222 0.7461 0.7502 1.7074 0.7700 1.7114 0.7746 1.7341 0.7519 0.7351 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8496 0.9705 0.8766 0.8648 0.2480 0.7252 0.4632 0.7187 0.7457 0.7460 0.7436 0.4969 0.4941 0.2491 0.7201 0.5180 0.2536 0.2316 0.6730 0.6780 0.7395 0 1 0 2 0 3 0 4 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 14 18 15 20 16 17 18 19 20 21 -0.007793687 -782.101593523410 -2.65272 1.12921 -1.52351 1.24393 -1.15770 0.08623 7.66633 -6.43707 1.22926 1.95949 4.98063