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:.2611,-.9037,.5958;.2273,.0487,-.4627;.3574,-.222,1.8112;-.9257,-1.6383,.5775;1.4181,-1.7572,.3477;-1.2054,.9699,-.5942;2.5691,-1.394,-.3438;2.9886,.9447,-2.9592;-1.1875,1.6329,2.3181;-3.3926,-1.1596,-.3219;3.4476,-1.1283,-.8854;3.591,-1.8007,-1.5688;-2.0558,1.4414,-.4384;-1.987,1.8079,.5329;3.2703,-.2231,-1.3689;-2.8047,.7191,-.4692;-1.7965,2.2677,1.9193;-1.3031,3.0966,1.8955;2.9767,1.0669,-2.0018;2.0547,1.2604,-1.7914;-3.8359,-.3267,-.5268;-4.4454,-.1884,.2082;1.6306,-2.3456,1.0819; 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 667.3923542579 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 2.014e-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 0.016 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:.2611,-.9037,.5958;.2273,.0487,-.4627;.3574,-.222,1.8112;-.9257,-1.6383,.5775;1.4181,-1.7572,.3477;-1.2054,.9699,-.5942;2.5691,-1.394,-.3438;2.9886,.9447,-2.9592;-1.1875,1.6329,2.3181;-3.3926,-1.1596,-.3219;3.4476,-1.1283,-.8854;3.591,-1.8007,-1.5688;-2.0558,1.4414,-.4384;-1.987,1.8079,.5329;3.2703,-.2231,-1.3689;-2.8047,.7191,-.4692;-1.7965,2.2677,1.9193;-1.3031,3.0966,1.8955;2.9767,1.0669,-2.0018;2.0547,1.2604,-1.7914;-3.8359,-.3267,-.5268;-4.4454,-.1884,.2082;1.6306,-2.3456,1.0819; 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 1060.0084 GEPOL Surface-area 794.5199 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -782.16365386 667.39235426 -1449.55600812 -2399.83318569 950.27717757 -0.14944382 -1559.38782203 777.22416817 2.00635529 45.999993897385 45.999993897385 91.999987794769 -49.260486627578 -4.186871413561 -53.447358041139 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 -682.0770 -681.6142 -681.5413 -532.0921 -532.0717 -531.2398 -531.2277 -531.2213 -530.6242 -192.1914 -35.7413 -34.5320 -34.2609 -32.5118 -32.4786 -31.1983 -31.1257 -30.9988 -30.3633 -17.9525 -17.7264 -17.6527 -17.6264 -17.2068 -16.7245 -16.7085 -16.7024 -16.0705 -15.2793 -15.2393 -13.9326 -13.7896 -13.1880 -13.1130 -12.9752 -12.9323 -12.8545 -12.6123 -12.2008 -12.1823 -11.6017 -11.3322 -11.0886 -11.0226 -10.9504 -10.4642 2.9236 3.2624 3.8310 4.2612 4.7311 5.4116 5.7111 5.8301 6.2528 7.7140 7.7887 7.9370 8.4062 9.2171 9.5458 9.7449 10.3429 12.7243 12.7780 13.0610 14.7898 20.4787 21.4565 21.6792 22.0631 22.6991 23.1576 23.4806 24.0979 24.3104 24.7857 25.6764 25.7265 25.9511 26.0124 26.1790 26.8789 27.4855 27.6333 28.2618 28.7920 29.6041 29.8827 30.0044 30.8103 30.8308 31.4833 31.6057 31.8452 32.3834 32.5820 32.8721 32.8931 33.2182 33.6397 33.9240 34.1460 34.7758 35.1654 35.6978 36.4597 36.8803 37.5001 37.8757 38.2256 38.6837 40.0192 41.3584 42.1184 44.8619 45.7093 45.9413 46.1693 46.3546 46.4601 46.7809 47.2343 47.3090 47.4267 47.6231 47.6369 47.6666 48.1648 48.2470 48.6325 48.6802 48.9426 49.0524 49.2168 49.4759 49.7529 50.3176 51.2114 51.9526 52.1562 52.4894 52.8928 56.3472 62.3426 64.6586 64.7068 64.8381 65.3010 65.8394 67.2271 68.1338 70.6503 71.0860 71.9629 72.1095 72.3687 73.4868 76.4441 77.2084 78.3690 80.3418 82.5916 87.3085 88.8456 88.8670 270.7755 687.4697 688.1563 691.3253 693.9250 697.1652 697.1986 889.7646 890.4096 898.6007 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 0.713964 -0.423603 -0.400561 -0.399735 -0.772628 0.520762 0.543230 0.492315 0.487668 0.488034 -0.855904 0.517246 -0.874490 0.518876 0.521697 0.520522 -0.856767 0.491712 -0.853753 0.486802 -0.853291 0.492004 0.495898 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 4.2860 9.4236 9.4006 9.3997 8.7726 0.4792 0.4568 0.5077 0.5123 0.5120 8.8559 0.4828 8.8745 0.4811 0.4783 0.4795 8.8568 0.5083 8.8538 0.5132 8.8533 0.5080 0.5041 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 0.7140 -0.4236 -0.4006 -0.3997 -0.7726 0.5208 0.5432 0.4923 0.4877 0.4880 -0.8559 0.5172 -0.8745 0.5189 0.5217 0.5205 -0.8568 0.4917 -0.8538 0.4868 -0.8533 0.4920 0.4959 3.6377 0.9826 1.0040 1.0001 1.8730 0.7519 0.7195 0.7432 0.7571 0.7526 1.7529 0.7224 1.7345 0.7538 0.7494 0.7522 1.7310 0.7437 1.7338 0.7552 1.7352 0.7433 0.7353 3.6377 0.9826 1.0040 1.0001 1.8730 0.7519 0.7195 0.7432 0.7571 0.7526 1.7529 0.7224 1.7345 0.7538 0.7494 0.7522 1.7310 0.7437 1.7338 0.7552 1.7352 0.7433 0.7353 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7964 0.9461 0.9557 0.8685 0.1240 0.2397 0.7247 0.6237 0.4725 0.7435 0.7309 0.7388 0.7199 0.5153 0.5221 0.5192 0.2320 0.2334 0.2331 0.7442 0.7372 0.7437 0 1 0 2 0 3 0 4 1 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 -0.007768511 -782.100863915192 -0.01743 0.81036 0.79293 6.28200 -5.64384 0.63816 -6.13537 4.45545 -1.67992 1.96421 4.99261 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:.2616,-.9032,.5969;.2296,.0507,-.4605;.3568,-.223,1.8136;-.9255,-1.6374,.5762;1.4188,-1.7567,.349;-1.2052,.9701,-.5931;2.5701,-1.3941,-.3427;2.9873,.9439,-2.9609;-1.1884,1.633,2.318;-3.3913,-1.1596,-.3236;3.4474,-1.129,-.8866;3.5885,-1.8019,-1.57;-2.0558,1.4414,-.4379;-1.9868,1.8095,.5328;3.2699,-.2237,-1.37;-2.8046,.7186,-.4679;-1.7977,2.2677,1.9198;-1.3043,3.0968,1.8956;2.9775,1.066,-2.0035;2.0563,1.2628,-1.7915;-3.8357,-.3272,-.5281;-4.4456,-.19,.2073;1.6299,-2.3464,1.0824; 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 667.3222250318 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 2.016e-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 0.016 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:.2616,-.9032,.5969;.2296,.0507,-.4605;.3568,-.223,1.8136;-.9255,-1.6374,.5762;1.4188,-1.7567,.349;-1.2052,.9701,-.5931;2.5701,-1.3941,-.3427;2.9873,.9439,-2.9609;-1.1884,1.633,2.318;-3.3913,-1.1596,-.3236;3.4474,-1.129,-.8866;3.5885,-1.8019,-1.57;-2.0558,1.4414,-.4379;-1.9868,1.8095,.5328;3.2699,-.2237,-1.37;-2.8046,.7186,-.4679;-1.7977,2.2677,1.9198;-1.3043,3.0968,1.8956;2.9775,1.066,-2.0035;2.0563,1.2628,-1.7915;-3.8357,-.3272,-.5281;-4.4456,-.19,.2073;1.6299,-2.3464,1.0824; 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 1636 GEPOL Volume 1060.0464 GEPOL Surface-area 794.5430 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -782.16360333 667.32222503 -1449.48582837 -2399.69424135 950.20841298 -0.14944016 -1559.38460529 777.22100196 2.00635933 45.999993320865 45.999993320865 91.999986641730 -49.260217006187 -4.186830849772 -53.447047855958 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 -682.0753 -681.6119 -681.5429 -532.0919 -532.0705 -531.2405 -531.2261 -531.2203 -530.6231 -192.1923 -35.7389 -34.5301 -34.2603 -32.5098 -32.4779 -31.1970 -31.1251 -30.9973 -30.3624 -17.9499 -17.7254 -17.6514 -17.6266 -17.2062 -16.7239 -16.7079 -16.7005 -16.0688 -15.2780 -15.2376 -13.9309 -13.7897 -13.1866 -13.1126 -12.9739 -12.9316 -12.8533 -12.6114 -12.2003 -12.1818 -11.6016 -11.3312 -11.0884 -11.0226 -10.9500 -10.4637 2.9233 3.2622 3.8302 4.2607 4.7317 5.4112 5.7099 5.8288 6.2507 7.7130 7.7881 7.9358 8.4031 9.2185 9.5458 9.7416 10.3421 12.7212 12.7773 13.0588 14.7861 20.4794 21.4535 21.6808 22.0626 22.7016 23.1562 23.4822 24.0999 24.3082 24.7840 25.6770 25.7247 25.9491 26.0100 26.1781 26.8810 27.4862 27.6333 28.2606 28.7921 29.6041 29.8833 30.0056 30.8117 30.8316 31.4822 31.6047 31.8452 32.3849 32.5823 32.8762 32.8940 33.2181 33.6400 33.9273 34.1479 34.7747 35.1573 35.6948 36.4568 36.8804 37.4988 37.8748 38.2108 38.6829 40.0235 41.3640 42.1178 44.8600 45.7065 45.9381 46.1682 46.3515 46.4624 46.7789 47.2347 47.3083 47.4257 47.6231 47.6360 47.6670 48.1668 48.2471 48.6287 48.6829 48.9362 49.0530 49.2176 49.4754 49.7529 50.3188 51.2070 51.9488 52.1562 52.4884 52.8908 56.3427 62.3329 64.6554 64.7066 64.8356 65.2945 65.8411 67.2225 68.1275 70.6472 71.0772 71.9576 72.1062 72.3669 73.4838 76.4503 77.1940 78.3597 80.3383 82.5844 87.3062 88.8393 88.8604 270.7671 687.4705 688.1535 691.3290 693.9245 697.1619 697.1980 889.7598 890.4042 898.5975 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 0.714262 -0.423701 -0.400689 -0.399777 -0.772732 0.520760 0.543206 0.492329 0.487672 0.487998 -0.855889 0.517254 -0.874512 0.518848 0.521741 0.520536 -0.856738 0.491723 -0.853749 0.486825 -0.853261 0.492036 0.495860 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 4.2857 9.4237 9.4007 9.3998 8.7727 0.4792 0.4568 0.5077 0.5123 0.5120 8.8559 0.4827 8.8745 0.4812 0.4783 0.4795 8.8567 0.5083 8.8537 0.5132 8.8533 0.5080 0.5041 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 0.7143 -0.4237 -0.4007 -0.3998 -0.7727 0.5208 0.5432 0.4923 0.4877 0.4880 -0.8559 0.5173 -0.8745 0.5188 0.5217 0.5205 -0.8567 0.4917 -0.8537 0.4868 -0.8533 0.4920 0.4959 3.6373 0.9825 1.0039 1.0001 1.8728 0.7519 0.7195 0.7432 0.7571 0.7526 1.7529 0.7224 1.7345 0.7538 0.7493 0.7521 1.7311 0.7436 1.7338 0.7551 1.7353 0.7433 0.7353 3.6373 0.9825 1.0039 1.0001 1.8728 0.7519 0.7195 0.7432 0.7571 0.7526 1.7529 0.7224 1.7345 0.7538 0.7493 0.7521 1.7311 0.7436 1.7338 0.7551 1.7353 0.7433 0.7353 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7964 0.9459 0.9556 0.8685 0.1239 0.2396 0.7248 0.6238 0.4726 0.7435 0.7309 0.7388 0.7199 0.5152 0.5221 0.5190 0.2321 0.2334 0.2331 0.7442 0.7372 0.7437 0 1 0 2 0 3 0 4 1 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 -0.007767211 -782.100825518796 -0.02376 0.81256 0.78880 6.27813 -5.63922 0.63892 -6.14412 4.46310 -1.68102 1.96374 4.99142 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:.262,-.903,.5984;.2299,.0508,-.4592;.3581,-.2227,1.8151;-.9253,-1.6369,.5785;1.419,-1.7569,.35;-1.205,.9711,-.5918;2.5694,-1.3939,-.3436;2.989,.9444,-2.9618;-1.1894,1.6332,2.3191;-3.3899,-1.1594,-.3251;3.4465,-1.1295,-.8876;3.5871,-1.8026,-1.571;-2.0558,1.4422,-.4369;-1.9887,1.8076,.5349;3.2697,-.2239,-1.3711;-2.805,.7196,-.4708;-1.7987,2.268,1.9208;-1.3047,3.0967,1.8954;2.9779,1.0658,-2.0043;2.0564,1.2621,-1.7934;-3.8351,-.3274,-.5297;-4.4449,-.1904,.206;1.6302,-2.3465,1.0833; 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 667.2538116818 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 2.016e-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 0.021 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:.262,-.903,.5984;.2299,.0508,-.4592;.3581,-.2227,1.8151;-.9253,-1.6369,.5785;1.419,-1.7569,.35;-1.205,.9711,-.5918;2.5694,-1.3939,-.3436;2.989,.9444,-2.9618;-1.1894,1.6332,2.3191;-3.3899,-1.1594,-.3251;3.4465,-1.1295,-.8876;3.5871,-1.8026,-1.571;-2.0558,1.4422,-.4369;-1.9887,1.8076,.5349;3.2697,-.2239,-1.3711;-2.805,.7196,-.4708;-1.7987,2.268,1.9208;-1.3047,3.0967,1.8954;2.9779,1.0658,-2.0043;2.0564,1.2621,-1.7934;-3.8351,-.3274,-.5297;-4.4449,-.1904,.206;1.6302,-2.3465,1.0833; 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 1635 GEPOL Volume 1060.1000 GEPOL Surface-area 794.6299 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16362276 667.25381168 -1449.41743445 -2399.55977878 950.14234433 -0.14945835 -1559.38355460 777.21993183 2.00636074 45.999994369544 45.999994369544 91.999988739088 -49.259972701517 -4.186799652023 -53.446772353539 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 -682.0754 -681.6124 -681.5429 -532.0918 -532.0717 -531.2411 -531.2316 -531.2237 -530.6219 -192.1937 -35.7375 -34.5293 -34.2597 -32.5092 -32.4780 -31.1980 -31.1257 -30.9981 -30.3613 -17.9484 -17.7253 -17.6516 -17.6273 -17.2063 -16.7245 -16.7086 -16.7013 -16.0677 -15.2772 -15.2366 -13.9306 -13.7893 -13.1867 -13.1133 -12.9742 -12.9328 -12.8531 -12.6117 -12.2002 -12.1814 -11.6015 -11.3312 -11.0894 -11.0230 -10.9504 -10.4628 2.9223 3.2613 3.8289 4.2607 4.7318 5.4102 5.7083 5.8272 6.2497 7.7125 7.7875 7.9355 8.4011 9.2177 9.5427 9.7407 10.3453 12.7186 12.7752 13.0587 14.7835 20.4780 21.4533 21.6830 22.0631 22.6981 23.1546 23.4841 24.0963 24.3124 24.7836 25.6759 25.7231 25.9471 26.0077 26.1760 26.8756 27.4839 27.6334 28.2616 28.7906 29.6034 29.8839 30.0032 30.8107 30.8296 31.4825 31.6073 31.8448 32.3860 32.5784 32.8777 32.8941 33.2168 33.6396 33.9246 34.1465 34.7747 35.1600 35.6952 36.4593 36.8771 37.5009 37.8711 38.2058 38.6787 40.0179 41.3628 42.1189 44.8594 45.7039 45.9380 46.1673 46.3506 46.4608 46.7758 47.2333 47.3098 47.4264 47.6232 47.6357 47.6663 48.1662 48.2443 48.6264 48.6744 48.9327 49.0521 49.2150 49.4775 49.7519 50.3188 51.2056 51.9469 52.1545 52.4852 52.8906 56.3410 62.3280 64.6499 64.7050 64.8273 65.2920 65.8415 67.2203 68.1280 70.6472 71.0710 71.9563 72.1053 72.3601 73.4809 76.4517 77.1917 78.3561 80.3344 82.5799 87.3037 88.8340 88.8575 270.7595 687.4673 688.1536 691.3198 693.9231 697.1614 697.1934 889.7559 890.4018 898.5944 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 0.714489 -0.423775 -0.400836 -0.399794 -0.772833 0.520733 0.543216 0.492323 0.487705 0.488013 -0.855891 0.517259 -0.874553 0.518869 0.521768 0.520515 -0.856725 0.491750 -0.853736 0.486869 -0.853265 0.492070 0.495828 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 4.2855 9.4238 9.4008 9.3998 8.7728 0.4793 0.4568 0.5077 0.5123 0.5120 8.8559 0.4827 8.8746 0.4811 0.4782 0.4795 8.8567 0.5082 8.8537 0.5131 8.8533 0.5079 0.5042 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 0.7145 -0.4238 -0.4008 -0.3998 -0.7728 0.5207 0.5432 0.4923 0.4877 0.4880 -0.8559 0.5173 -0.8746 0.5189 0.5218 0.5205 -0.8567 0.4918 -0.8537 0.4869 -0.8533 0.4921 0.4958 3.6370 0.9824 1.0037 1.0001 1.8727 0.7519 0.7195 0.7432 0.7570 0.7526 1.7529 0.7223 1.7344 0.7538 0.7493 0.7522 1.7311 0.7436 1.7339 0.7551 1.7353 0.7432 0.7354 3.6370 0.9824 1.0037 1.0001 1.8727 0.7519 0.7195 0.7432 0.7570 0.7526 1.7529 0.7223 1.7344 0.7538 0.7493 0.7522 1.7311 0.7436 1.7339 0.7551 1.7353 0.7432 0.7354 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7964 0.9458 0.9556 0.8684 0.1238 0.2395 0.7248 0.6239 0.4727 0.7435 0.7309 0.7388 0.7199 0.5151 0.5220 0.5190 0.2322 0.2335 0.2332 0.7442 0.7372 0.7436 0 1 0 2 0 3 0 4 1 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 -0.007765852 -782.100861755005 -0.02880 0.81534 0.78654 6.27529 -5.63744 0.63785 -6.16071 4.47152 -1.68920 1.96949 5.00604 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:.2624,-.9028,.5997;.2297,.0508,-.4581;.3589,-.2223,1.8162;-.9248,-1.6367,.5806;1.4193,-1.7567,.351;-1.2049,.9718,-.5918;2.5687,-1.3939,-.3446;2.9897,.9442,-2.9627;-1.1906,1.6328,2.3197;-3.3902,-1.1599,-.3271;3.4458,-1.1296,-.8886;3.5865,-1.8031,-1.5715;-2.0559,1.4423,-.4368;-1.988,1.8093,.5344;3.269,-.2243,-1.3726;-2.8043,.7189,-.4686;-1.7995,2.2678,1.921;-1.306,3.0968,1.8976;2.9784,1.0658,-2.0052;2.0569,1.2615,-1.7945;-3.8344,-.3272,-.5311;-4.4448,-.1907,.204;1.6308,-2.3462,1.0844; 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 667.2262313533 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 2.016e-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 0.018 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:.2624,-.9028,.5997;.2297,.0508,-.4581;.3589,-.2223,1.8162;-.9248,-1.6367,.5806;1.4193,-1.7567,.351;-1.2049,.9718,-.5918;2.5687,-1.3939,-.3446;2.9897,.9442,-2.9627;-1.1906,1.6328,2.3197;-3.3902,-1.1599,-.3271;3.4458,-1.1296,-.8886;3.5865,-1.8031,-1.5715;-2.0559,1.4423,-.4368;-1.988,1.8093,.5344;3.269,-.2243,-1.3726;-2.8043,.7189,-.4686;-1.7995,2.2678,1.921;-1.306,3.0968,1.8976;2.9784,1.0658,-2.0052;2.0569,1.2615,-1.7945;-3.8344,-.3272,-.5311;-4.4448,-.1907,.204;1.6308,-2.3462,1.0844; 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 1635 GEPOL Volume 1060.1080 GEPOL Surface-area 794.6881 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16360357 667.22623135 -1449.38983492 -2399.50794971 950.11811479 -0.14950622 -1559.38483159 777.22122803 2.00635903 45.999993439028 45.999993439028 91.999986878056 -49.260140476740 -4.186816328859 -53.446956805600 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 -682.0744 -681.6118 -681.5416 -532.0925 -532.0728 -531.2422 -531.2291 -531.2220 -530.6207 -192.1926 -35.7369 -34.5287 -34.2588 -32.5106 -32.4788 -31.1987 -31.1273 -30.9987 -30.3599 -17.9481 -17.7260 -17.6527 -17.6280 -17.2065 -16.7251 -16.7092 -16.7019 -16.0670 -15.2764 -15.2362 -13.9305 -13.7885 -13.1859 -13.1132 -12.9743 -12.9315 -12.8535 -12.6114 -12.1995 -12.1804 -11.6004 -11.3311 -11.0900 -11.0242 -10.9509 -10.4615 2.9227 3.2614 3.8289 4.2606 4.7316 5.4096 5.7089 5.8275 6.2495 7.7118 7.7886 7.9359 8.4027 9.2187 9.5425 9.7426 10.3466 12.7198 12.7753 13.0604 14.7851 20.4780 21.4527 21.6825 22.0632 22.7002 23.1548 23.4848 24.0999 24.3099 24.7841 25.6780 25.7225 25.9471 26.0089 26.1743 26.8804 27.4853 27.6342 28.2578 28.7889 29.6038 29.8807 30.0010 30.8113 30.8307 31.4796 31.6063 31.8470 32.3878 32.5789 32.8784 32.8923 33.2159 33.6409 33.9214 34.1448 34.7749 35.1610 35.6959 36.4542 36.8772 37.4965 37.8644 38.2039 38.6767 40.0176 41.3674 42.1182 44.8603 45.7060 45.9384 46.1669 46.3520 46.4594 46.7767 47.2322 47.3069 47.4248 47.6218 47.6347 47.6655 48.1655 48.2439 48.6270 48.6817 48.9361 49.0539 49.2183 49.4806 49.7534 50.3211 51.2047 51.9474 52.1547 52.4866 52.8898 56.3408 62.3320 64.6534 64.7057 64.8342 65.2942 65.8399 67.2203 68.1324 70.6506 71.0692 71.9571 72.1063 72.3636 73.4809 76.4510 77.1943 78.3619 80.3331 82.5820 87.3028 88.8349 88.8609 270.7613 687.4668 688.1544 691.3281 693.9249 697.1644 697.1968 889.7575 890.4039 898.5944 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 0.714413 -0.423774 -0.400878 -0.399784 -0.772862 0.520678 0.543233 0.492349 0.487721 0.488044 -0.855903 0.517264 -0.874543 0.518897 0.521780 0.520534 -0.856713 0.491747 -0.853702 0.486872 -0.853236 0.492047 0.495817 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 4.2856 9.4238 9.4009 9.3998 8.7729 0.4793 0.4568 0.5077 0.5123 0.5120 8.8559 0.4827 8.8745 0.4811 0.4782 0.4795 8.8567 0.5083 8.8537 0.5131 8.8532 0.5080 0.5042 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 0.7144 -0.4238 -0.4009 -0.3998 -0.7729 0.5207 0.5432 0.4923 0.4877 0.4880 -0.8559 0.5173 -0.8745 0.5189 0.5218 0.5205 -0.8567 0.4917 -0.8537 0.4869 -0.8532 0.4920 0.4958 3.6371 0.9824 1.0036 1.0001 1.8727 0.7520 0.7195 0.7432 0.7570 0.7526 1.7529 0.7223 1.7344 0.7537 0.7492 0.7521 1.7311 0.7436 1.7339 0.7551 1.7353 0.7432 0.7354 3.6371 0.9824 1.0036 1.0001 1.8727 0.7520 0.7195 0.7432 0.7570 0.7526 1.7529 0.7223 1.7344 0.7537 0.7492 0.7521 1.7311 0.7436 1.7339 0.7551 1.7353 0.7432 0.7354 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7965 0.9457 0.9557 0.8684 0.1237 0.2394 0.7248 0.6240 0.4728 0.7435 0.7309 0.7388 0.7199 0.5150 0.5219 0.5189 0.2322 0.2336 0.2332 0.7442 0.7373 0.7437 0 1 0 2 0 3 0 4 1 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 -0.007764617 -782.100857065857 -0.03228 0.81755 0.78526 6.27313 -5.63587 0.63727 -6.17187 4.48004 -1.69183 1.97105 5.01002 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:.2633,-.9019,.6019;.2315,.0531,-.4545;.3585,-.2229,1.8195;-.9239,-1.6357,.5809;1.4203,-1.7555,.3533;-1.2048,.9725,-.5904;2.5694,-1.3944,-.3445;2.9886,.9425,-2.9652;-1.1922,1.6329,2.3212;-3.3887,-1.1599,-.3301;3.445,-1.1306,-.8907;3.5836,-1.8044,-1.5737;-2.056,1.4427,-.436;-1.9892,1.8089,.5357;3.2684,-.2251,-1.3746;-2.8042,.7194,-.4695;-1.8012,2.2677,1.9222;-1.308,3.0968,1.8987;2.9796,1.0648,-2.0077;2.059,1.263,-1.7953;-3.8334,-.3273,-.5335;-4.4437,-.1918,.2016;1.6309,-2.3463,1.086; 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 667.1648103994 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 2.017e-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 0.019 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:.2633,-.9019,.6019;.2315,.0531,-.4545;.3585,-.2229,1.8195;-.9239,-1.6357,.5809;1.4203,-1.7555,.3533;-1.2048,.9725,-.5904;2.5694,-1.3944,-.3445;2.9886,.9425,-2.9652;-1.1922,1.6329,2.3212;-3.3887,-1.1599,-.3301;3.445,-1.1306,-.8907;3.5836,-1.8044,-1.5737;-2.056,1.4427,-.436;-1.9892,1.8089,.5357;3.2684,-.2251,-1.3746;-2.8042,.7194,-.4695;-1.8012,2.2677,1.9222;-1.308,3.0968,1.8987;2.9796,1.0648,-2.0077;2.059,1.263,-1.7953;-3.8334,-.3273,-.5335;-4.4437,-.1918,.2016;1.6309,-2.3463,1.086; 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 1634 GEPOL Volume 1060.0871 GEPOL Surface-area 794.7266 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16358697 667.16481040 -1449.32839737 -2399.38849333 950.06009595 -0.14950887 -1559.38589040 777.22230343 2.00635762 45.999993766718 45.999993766718 91.999987533437 -49.260239368318 -4.186821802054 -53.447061170372 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 -682.0716 -681.6097 -681.5408 -532.0935 -532.0700 -531.2431 -531.2326 -531.2244 -530.6189 -192.1901 -35.7356 -34.5270 -34.2577 -32.5103 -32.4788 -31.2009 -31.1281 -31.0002 -30.3578 -17.9467 -17.7262 -17.6530 -17.6285 -17.2061 -16.7260 -16.7102 -16.7039 -16.0658 -15.2753 -15.2351 -13.9302 -13.7884 -13.1852 -13.1138 -12.9744 -12.9319 -12.8529 -12.6108 -12.1981 -12.1788 -11.5989 -11.3301 -11.0910 -11.0249 -10.9517 -10.4596 2.9230 3.2613 3.8287 4.2603 4.7319 5.4096 5.7091 5.8274 6.2479 7.7111 7.7888 7.9352 8.4023 9.2206 9.5424 9.7450 10.3457 12.7226 12.7776 13.0617 14.7887 20.4765 21.4514 21.6834 22.0610 22.7000 23.1530 23.4870 24.0997 24.3108 24.7842 25.6785 25.7212 25.9473 26.0090 26.1738 26.8799 27.4844 27.6349 28.2575 28.7877 29.6028 29.8797 30.0007 30.8122 30.8321 31.4790 31.6068 31.8459 32.3890 32.5782 32.8820 32.8915 33.2152 33.6401 33.9226 34.1468 34.7758 35.1567 35.6963 36.4552 36.8780 37.4955 37.8634 38.1888 38.6740 40.0171 41.3769 42.1182 44.8612 45.7093 45.9404 46.1671 46.3515 46.4621 46.7759 47.2306 47.3058 47.4238 47.6209 47.6339 47.6644 48.1660 48.2440 48.6268 48.6793 48.9392 49.0560 49.2193 49.4825 49.7542 50.3250 51.1997 51.9440 52.1533 52.4833 52.8926 56.3436 62.3371 64.6528 64.7063 64.8338 65.2948 65.8384 67.2190 68.1296 70.6572 71.0640 71.9590 72.1058 72.3636 73.4812 76.4568 77.1946 78.3646 80.3313 82.5845 87.3036 88.8380 88.8643 270.7667 687.4660 688.1526 691.3264 693.9263 697.1608 697.1966 889.7605 890.4046 898.5952 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 0.714254 -0.423765 -0.400903 -0.399793 -0.772877 0.520646 0.543213 0.492398 0.487758 0.488074 -0.855893 0.517278 -0.874517 0.518919 0.521813 0.520506 -0.856707 0.491751 -0.853651 0.486876 -0.853229 0.492052 0.495798 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 4.2857 9.4238 9.4009 9.3998 8.7729 0.4794 0.4568 0.5076 0.5122 0.5119 8.8559 0.4827 8.8745 0.4811 0.4782 0.4795 8.8567 0.5082 8.8537 0.5131 8.8532 0.5079 0.5042 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 0.7143 -0.4238 -0.4009 -0.3998 -0.7729 0.5206 0.5432 0.4924 0.4878 0.4881 -0.8559 0.5173 -0.8745 0.5189 0.5218 0.5205 -0.8567 0.4918 -0.8537 0.4869 -0.8532 0.4921 0.4958 3.6374 0.9824 1.0035 1.0001 1.8726 0.7520 0.7196 0.7432 0.7569 0.7525 1.7529 0.7223 1.7344 0.7537 0.7492 0.7521 1.7311 0.7436 1.7340 0.7550 1.7354 0.7432 0.7354 3.6374 0.9824 1.0035 1.0001 1.8726 0.7520 0.7196 0.7432 0.7569 0.7525 1.7529 0.7223 1.7344 0.7537 0.7492 0.7521 1.7311 0.7436 1.7340 0.7550 1.7354 0.7432 0.7354 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7967 0.9457 0.9557 0.8685 0.1236 0.2393 0.7248 0.6241 0.4730 0.7434 0.7309 0.7388 0.7199 0.5148 0.5219 0.5189 0.2322 0.2337 0.2333 0.7442 0.7373 0.7436 0 1 0 2 0 3 0 4 1 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 -0.007762677 -782.100856648643 -0.04164 0.82132 0.77968 6.26458 -5.62992 0.63466 -6.19211 4.49410 -1.69801 1.97331 5.01575 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:.2639,-.9012,.6035;.2323,.0535,-.4531;.36,-.222,1.8209;-.9237,-1.6345,.583;1.4206,-1.755,.3546;-1.2044,.9732,-.5891;2.5694,-1.3948,-.3447;2.9905,.9429,-2.9663;-1.194,1.6323,2.3221;-3.3875,-1.1596,-.3322;3.4444,-1.1318,-.8921;3.5814,-1.8055,-1.5755;-2.0557,1.4432,-.4353;-1.9896,1.8097,.5363;3.2685,-.2257,-1.3753;-2.8038,.7196,-.4695;-1.8029,2.2673,1.9234;-1.3094,3.0963,1.8998;2.9795,1.0639,-2.0087;2.0585,1.2626,-1.7979;-3.8328,-.3273,-.5353;-4.4438,-.1928,.1996;1.6315,-2.3458,1.0871; 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 667.1219963839 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 2.017e-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:.2639,-.9012,.6035;.2323,.0535,-.4531;.36,-.222,1.8209;-.9237,-1.6345,.583;1.4206,-1.755,.3546;-1.2044,.9732,-.5891;2.5694,-1.3948,-.3447;2.9905,.9429,-2.9663;-1.194,1.6323,2.3221;-3.3875,-1.1596,-.3322;3.4444,-1.1318,-.8921;3.5814,-1.8055,-1.5755;-2.0557,1.4432,-.4353;-1.9896,1.8097,.5363;3.2685,-.2257,-1.3753;-2.8038,.7196,-.4695;-1.8029,2.2673,1.9234;-1.3094,3.0963,1.8998;2.9795,1.0639,-2.0087;2.0585,1.2626,-1.7979;-3.8328,-.3273,-.5353;-4.4438,-.1928,.1996;1.6315,-2.3458,1.0871; 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 1633 GEPOL Volume 1060.1177 GEPOL Surface-area 794.7836 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16355042 667.12199638 -1449.28554681 -2399.30622608 950.02067928 -0.14951347 -1559.38444581 777.22089539 2.00635940 45.999993473738 45.999993473738 91.999986947476 -49.260181734107 -4.186806875290 -53.446988609397 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 -682.0713 -681.6090 -681.5403 -532.0926 -532.0718 -531.2427 -531.2273 -531.2217 -530.6188 -192.1892 -35.7346 -34.5262 -34.2570 -32.5098 -32.4781 -31.1989 -31.1274 -30.9986 -30.3575 -17.9460 -17.7261 -17.6528 -17.6289 -17.2059 -16.7252 -16.7095 -16.7016 -16.0652 -15.2747 -15.2343 -13.9288 -13.7881 -13.1844 -13.1131 -12.9732 -12.9314 -12.8515 -12.6104 -12.1977 -12.1784 -11.5985 -11.3296 -11.0900 -11.0242 -10.9505 -10.4591 2.9228 3.2611 3.8285 4.2603 4.7323 5.4091 5.7085 5.8271 6.2474 7.7104 7.7887 7.9353 8.4005 9.2209 9.5424 9.7433 10.3459 12.7235 12.7785 13.0616 14.7889 20.4769 21.4516 21.6839 22.0619 22.7011 23.1508 23.4887 24.0997 24.3102 24.7841 25.6797 25.7200 25.9456 26.0082 26.1726 26.8804 27.4847 27.6370 28.2574 28.7872 29.6035 29.8802 30.0001 30.8134 30.8312 31.4805 31.6073 31.8459 32.3904 32.5789 32.8823 32.8935 33.2150 33.6411 33.9230 34.1461 34.7754 35.1553 35.6946 36.4537 36.8776 37.4955 37.8596 38.1803 38.6739 40.0174 41.3787 42.1196 44.8627 45.7089 45.9392 46.1661 46.3504 46.4631 46.7752 47.2311 47.3068 47.4237 47.6213 47.6338 47.6657 48.1670 48.2434 48.6270 48.6803 48.9375 49.0566 49.2195 49.4832 49.7539 50.3259 51.1995 51.9444 52.1510 52.4836 52.8913 56.3431 62.3367 64.6511 64.7061 64.8320 65.2943 65.8408 67.2201 68.1272 70.6576 71.0600 71.9570 72.1041 72.3631 73.4827 76.4601 77.1877 78.3585 80.3294 82.5839 87.3051 88.8379 88.8623 270.7668 687.4678 688.1522 691.3292 693.9233 697.1574 697.1941 889.7600 890.4033 898.5955 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 0.714235 -0.423760 -0.400951 -0.399839 -0.772890 0.520633 0.543212 0.492391 0.487762 0.488057 -0.855881 0.517286 -0.874535 0.518916 0.521849 0.520513 -0.856672 0.491757 -0.853639 0.486927 -0.853190 0.492061 0.495758 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 4.2858 9.4238 9.4010 9.3998 8.7729 0.4794 0.4568 0.5076 0.5122 0.5119 8.8559 0.4827 8.8745 0.4811 0.4782 0.4795 8.8567 0.5082 8.8536 0.5131 8.8532 0.5079 0.5042 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 0.7142 -0.4238 -0.4010 -0.3998 -0.7729 0.5206 0.5432 0.4924 0.4878 0.4881 -0.8559 0.5173 -0.8745 0.5189 0.5218 0.5205 -0.8567 0.4918 -0.8536 0.4869 -0.8532 0.4921 0.4958 3.6374 0.9824 1.0034 1.0001 1.8726 0.7520 0.7196 0.7432 0.7569 0.7525 1.7529 0.7223 1.7344 0.7537 0.7492 0.7521 1.7312 0.7436 1.7340 0.7550 1.7354 0.7432 0.7355 3.6374 0.9824 1.0034 1.0001 1.8726 0.7520 0.7196 0.7432 0.7569 0.7525 1.7529 0.7223 1.7344 0.7537 0.7492 0.7521 1.7312 0.7436 1.7340 0.7550 1.7354 0.7432 0.7355 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7968 0.9457 0.9556 0.8686 0.1236 0.2392 0.7249 0.6242 0.4732 0.7434 0.7309 0.7388 0.7199 0.5148 0.5218 0.5189 0.2322 0.2337 0.2333 0.7442 0.7373 0.7436 0 1 0 2 0 3 0 4 1 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 -0.007761608 -782.100830453599 -0.04760 0.82617 0.77857 6.25866 -5.62394 0.63472 -6.20726 4.50309 -1.70417 1.97819 5.02816 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:.2647,-.9002,.6056;.2333,.0546,-.4509;.3611,-.2213,1.8231;-.923,-1.6334,.5852;1.4213,-1.7541,.3564;-1.2036,.9744,-.5877;2.5693,-1.3948,-.3452;2.9905,.942,-2.9685;-1.1964,1.6318,2.3239;-3.3866,-1.1596,-.3355;3.4436,-1.1326,-.8938;3.5801,-1.8074,-1.5764;-2.0553,1.4439,-.4344;-1.9904,1.8097,.5376;3.2673,-.2272,-1.3784;-2.8031,.7199,-.4701;-1.8051,2.2667,1.9249;-1.3116,3.0959,1.9019;2.9803,1.0629,-2.0109;2.0598,1.2631,-1.7994;-3.832,-.3272,-.5377;-4.4436,-.1937,.1971;1.6324,-2.345,1.0887; 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 667.0588570010 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 2.018e-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 0.009 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:.2647,-.9002,.6056;.2333,.0546,-.4509;.3611,-.2213,1.8231;-.923,-1.6334,.5852;1.4213,-1.7541,.3564;-1.2036,.9744,-.5877;2.5693,-1.3948,-.3452;2.9905,.942,-2.9685;-1.1964,1.6318,2.3239;-3.3866,-1.1596,-.3355;3.4436,-1.1326,-.8938;3.5801,-1.8074,-1.5764;-2.0553,1.4439,-.4344;-1.9904,1.8097,.5376;3.2673,-.2272,-1.3784;-2.8031,.7199,-.4701;-1.8051,2.2667,1.9249;-1.3116,3.0959,1.9019;2.9803,1.0629,-2.0109;2.0598,1.2631,-1.7994;-3.832,-.3272,-.5377;-4.4436,-.1937,.1971;1.6324,-2.345,1.0887; 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 1634 GEPOL Volume 1060.1192 GEPOL Surface-area 794.8530 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16354578 667.05885700 -1449.22240278 -2399.18455590 949.96215312 -0.14954062 -1559.38422230 777.22067652 2.00635967 45.999993704334 45.999993704334 91.999987408668 -49.260111799929 -4.186796212197 -53.446908012125 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 -682.0697 -681.6080 -681.5394 -532.0936 -532.0705 -531.2433 -531.2324 -531.2247 -530.6161 -192.1885 -35.7334 -34.5251 -34.2558 -32.5091 -32.4790 -31.1998 -31.1279 -30.9993 -30.3562 -17.9452 -17.7269 -17.6529 -17.6294 -17.2056 -16.7256 -16.7100 -16.7022 -16.0643 -15.2737 -15.2334 -13.9282 -13.7873 -13.1837 -13.1129 -12.9731 -12.9316 -12.8515 -12.6098 -12.1970 -12.1775 -11.5976 -11.3290 -11.0910 -11.0254 -10.9515 -10.4576 2.9226 3.2606 3.8273 4.2600 4.7325 5.4087 5.7074 5.8258 6.2460 7.7090 7.7892 7.9349 8.3997 9.2223 9.5416 9.7423 10.3469 12.7246 12.7789 13.0623 14.7892 20.4767 21.4501 21.6860 22.0622 22.7013 23.1519 23.4899 24.0996 24.3105 24.7835 25.6805 25.7174 25.9444 26.0069 26.1712 26.8780 27.4837 27.6377 28.2568 28.7862 29.6033 29.8793 29.9992 30.8127 30.8319 31.4784 31.6070 31.8466 32.3924 32.5767 32.8831 32.8932 33.2139 33.6416 33.9214 34.1453 34.7752 35.1551 35.6941 36.4526 36.8756 37.4920 37.8541 38.1704 38.6713 40.0150 41.3834 42.1199 44.8637 45.7086 45.9388 46.1654 46.3502 46.4624 46.7737 47.2304 47.3062 47.4230 47.6206 47.6327 47.6648 48.1663 48.2421 48.6272 48.6786 48.9370 49.0597 49.2199 49.4857 49.7549 50.3286 51.1971 51.9431 52.1502 52.4824 52.8907 56.3437 62.3379 64.6484 64.7064 64.8291 65.2935 65.8398 67.2195 68.1316 70.6609 71.0580 71.9541 72.1019 72.3597 73.4860 76.4599 77.1839 78.3565 80.3285 82.5837 87.3051 88.8373 88.8616 270.7671 687.4641 688.1513 691.3244 693.9267 697.1585 697.1937 889.7607 890.4021 898.5951 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 0.714217 -0.423757 -0.401000 -0.399912 -0.772898 0.520604 0.543203 0.492415 0.487788 0.488073 -0.855878 0.517297 -0.874529 0.518922 0.521898 0.520518 -0.856672 0.491775 -0.853617 0.486955 -0.853212 0.492097 0.495713 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 4.2858 9.4238 9.4010 9.3999 8.7729 0.4794 0.4568 0.5076 0.5122 0.5119 8.8559 0.4827 8.8745 0.4811 0.4781 0.4795 8.8567 0.5082 8.8536 0.5130 8.8532 0.5079 0.5043 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 0.7142 -0.4238 -0.4010 -0.3999 -0.7729 0.5206 0.5432 0.4924 0.4878 0.4881 -0.8559 0.5173 -0.8745 0.5189 0.5219 0.5205 -0.8567 0.4918 -0.8536 0.4870 -0.8532 0.4921 0.4957 3.6375 0.9824 1.0034 1.0000 1.8725 0.7521 0.7197 0.7431 0.7569 0.7525 1.7529 0.7223 1.7344 0.7537 0.7491 0.7521 1.7312 0.7436 1.7341 0.7549 1.7354 0.7432 0.7355 3.6375 0.9824 1.0034 1.0000 1.8725 0.7521 0.7197 0.7431 0.7569 0.7525 1.7529 0.7223 1.7344 0.7537 0.7491 0.7521 1.7312 0.7436 1.7341 0.7549 1.7354 0.7432 0.7355 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7970 0.9456 0.9556 0.8687 0.1235 0.2391 0.7249 0.6243 0.4733 0.7434 0.7309 0.7388 0.7199 0.5146 0.5218 0.5188 0.2323 0.2337 0.2333 0.7441 0.7373 0.7436 0 1 0 2 0 3 0 4 1 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 -0.007759809 -782.100844118002 -0.05646 0.83093 0.77447 6.24925 -5.61747 0.63178 -6.22636 4.51583 -1.71053 1.98113 5.03563 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:.2647,-.9002,.6056;.2333,.0546,-.4509;.3611,-.2213,1.8231;-.923,-1.6334,.5852;1.4213,-1.7541,.3564;-1.2036,.9744,-.5877;2.5693,-1.3948,-.3452;2.9905,.942,-2.9685;-1.1964,1.6318,2.3239;-3.3866,-1.1596,-.3355;3.4436,-1.1326,-.8938;3.5801,-1.8074,-1.5764;-2.0553,1.4439,-.4344;-1.9904,1.8097,.5376;3.2673,-.2272,-1.3784;-2.8031,.7199,-.4701;-1.8051,2.2667,1.9249;-1.3116,3.0959,1.9019;2.9803,1.0629,-2.0109;2.0598,1.2631,-1.7994;-3.832,-.3272,-.5377;-4.4436,-.1937,.1971;1.6324,-2.345,1.0887; 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 667.0588570010 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 2.018e-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 0.008 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:.2647,-.9002,.6056;.2333,.0546,-.4509;.3611,-.2213,1.8231;-.923,-1.6334,.5852;1.4213,-1.7541,.3564;-1.2036,.9744,-.5877;2.5693,-1.3948,-.3452;2.9905,.942,-2.9685;-1.1964,1.6318,2.3239;-3.3866,-1.1596,-.3355;3.4436,-1.1326,-.8938;3.5801,-1.8074,-1.5764;-2.0553,1.4439,-.4344;-1.9904,1.8097,.5376;3.2673,-.2272,-1.3784;-2.8031,.7199,-.4701;-1.8051,2.2667,1.9249;-1.3116,3.0959,1.9019;2.9803,1.0629,-2.0109;2.0598,1.2631,-1.7994;-3.832,-.3272,-.5377;-4.4436,-.1937,.1971;1.6324,-2.345,1.0887; 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 1634 GEPOL Volume 1060.1192 GEPOL Surface-area 794.8530 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16354964 667.05885700 -1449.22240664 -2399.18471333 949.96230670 -0.14954722 -1559.38423286 777.22068323 2.00635967 45.999993707014 45.999993707014 91.999987414027 -49.260102907653 -4.186796482100 -53.446899389753 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 -682.0707 -681.6084 -681.5397 -532.0923 -532.0724 -531.2443 -531.2303 -531.2234 -530.6166 -192.1884 -35.7335 -34.5253 -34.2558 -32.5097 -32.4787 -31.1993 -31.1283 -30.9990 -30.3562 -17.9454 -17.7267 -17.6531 -17.6296 -17.2058 -16.7257 -16.7101 -16.7018 -16.0643 -15.2738 -15.2335 -13.9283 -13.7872 -13.1838 -13.1130 -12.9731 -12.9316 -12.8514 -12.6100 -12.1972 -12.1776 -11.5976 -11.3289 -11.0907 -11.0256 -10.9511 -10.4577 2.9225 3.2605 3.8274 4.2601 4.7326 5.4086 5.7075 5.8259 6.2459 7.7090 7.7892 7.9349 8.3995 9.2222 9.5415 9.7420 10.3470 12.7246 12.7789 13.0624 14.7892 20.4765 21.4501 21.6859 22.0622 22.7011 23.1521 23.4900 24.0997 24.3104 24.7835 25.6806 25.7173 25.9445 26.0070 26.1710 26.8781 27.4837 27.6377 28.2568 28.7862 29.6034 29.8793 29.9992 30.8129 30.8319 31.4787 31.6071 31.8466 32.3924 32.5767 32.8830 32.8932 33.2140 33.6416 33.9213 34.1453 34.7752 35.1551 35.6941 36.4525 36.8756 37.4920 37.8541 38.1703 38.6712 40.0150 41.3834 42.1197 44.8637 45.7085 45.9386 46.1652 46.3502 46.4626 46.7736 47.2303 47.3064 47.4231 47.6203 47.6328 47.6651 48.1663 48.2421 48.6271 48.6789 48.9369 49.0596 49.2198 49.4857 49.7548 50.3286 51.1972 51.9430 52.1502 52.4823 52.8908 56.3437 62.3379 64.6487 64.7061 64.8293 65.2936 65.8399 67.2196 68.1318 70.6610 71.0577 71.9543 72.1016 72.3599 73.4861 76.4598 77.1835 78.3562 80.3288 82.5837 87.3052 88.8373 88.8616 270.7672 687.4647 688.1510 691.3258 693.9263 697.1588 697.1930 889.7601 890.4019 898.5947 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 0.714198 -0.423752 -0.401014 -0.399931 -0.772894 0.520596 0.543218 0.492431 0.487795 0.488080 -0.855871 0.517297 -0.874531 0.518922 0.521887 0.520504 -0.856658 0.491775 -0.853618 0.486969 -0.853196 0.492093 0.495699 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 4.2858 9.4238 9.4010 9.3999 8.7729 0.4794 0.4568 0.5076 0.5122 0.5119 8.8559 0.4827 8.8745 0.4811 0.4781 0.4795 8.8567 0.5082 8.8536 0.5130 8.8532 0.5079 0.5043 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 0.7142 -0.4238 -0.4010 -0.3999 -0.7729 0.5206 0.5432 0.4924 0.4878 0.4881 -0.8559 0.5173 -0.8745 0.5189 0.5219 0.5205 -0.8567 0.4918 -0.8536 0.4870 -0.8532 0.4921 0.4957 3.6375 0.9824 1.0033 1.0000 1.8725 0.7521 0.7196 0.7431 0.7569 0.7525 1.7529 0.7223 1.7343 0.7537 0.7491 0.7521 1.7313 0.7436 1.7341 0.7549 1.7354 0.7432 0.7355 3.6375 0.9824 1.0033 1.0000 1.8725 0.7521 0.7196 0.7431 0.7569 0.7525 1.7529 0.7223 1.7343 0.7537 0.7491 0.7521 1.7313 0.7436 1.7341 0.7549 1.7354 0.7432 0.7355 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7970 0.9456 0.9555 0.8687 0.1235 0.2390 0.7249 0.6243 0.4734 0.7434 0.7309 0.7388 0.7199 0.5146 0.5218 0.5188 0.2323 0.2338 0.2334 0.7441 0.7373 0.7436 0 1 0 2 0 3 0 4 1 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 -0.007759809 -782.100847975727 -0.05646 0.83114 0.77468 6.24925 -5.61725 0.63200 -6.22636 4.51574 -1.71062 1.98136 5.03621