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:.2169,-.2429,-.7025;-1.1116,-.4395,-1.1897;.4041,1.1116,-.4253;.3674,-.9992,.4584;1.1756,-.6116,-1.7436;-2.3944,.2564,-.4636;2.511,-.4753,-1.4305;2.9697,-1.1969,1.5611;-1.8628,2.943,1.6166;-3.7946,-1.3835,1.8878;3.5499,-.3682,-1.1859;3.7755,.5697,-1.2699;-3.0934,.7991,-.0175;-2.6309,1.6764,.2787;3.6891,-.6336,-.19;-3.4308,.2869,.8137;-1.8756,2.9003,.6529;-.9689,2.6781,.3986;3.855,-1.0456,1.2061;4.2843,-1.9088,1.2203;-3.9532,-.4413,2.0111;-4.9135,-.3415,2.0016;1.0428,-1.5023,-2.0923; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 653.6172630042 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 1.967e-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 0.015 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:.2169,-.2429,-.7025;-1.1116,-.4395,-1.1897;.4041,1.1116,-.4253;.3674,-.9992,.4584;1.1756,-.6116,-1.7436;-2.3944,.2564,-.4636;2.511,-.4753,-1.4305;2.9697,-1.1969,1.5611;-1.8628,2.943,1.6166;-3.7946,-1.3835,1.8878;3.5499,-.3682,-1.1859;3.7755,.5697,-1.2699;-3.0934,.7991,-.0175;-2.6309,1.6764,.2787;3.6891,-.6336,-.19;-3.4308,.2869,.8137;-1.8756,2.9003,.6529;-.9689,2.6781,.3986;3.855,-1.0456,1.2061;4.2843,-1.9088,1.2203;-3.9532,-.4413,2.0111;-4.9135,-.3415,2.0016;1.0428,-1.5023,-2.0923; 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 1622 GEPOL Volume 1054.8644 GEPOL Surface-area 798.8072 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16395610 653.61726300 -1435.78121911 -2372.89613411 937.11491500 -0.14549750 -1559.39492290 777.23096680 2.00634688 46.000010859542 46.000010859542 92.000021719083 -49.262186423086 -4.187325893223 -53.449512316309 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 -682.1107 -681.7442 -681.6127 -532.0440 -532.0413 -531.2278 -531.1575 -531.1521 -530.7165 -192.2703 -35.8139 -34.6085 -34.3802 -32.4598 -32.4426 -31.1230 -31.1148 -30.9394 -30.4397 -18.0696 -17.6807 -17.6092 -17.5339 -17.3678 -16.7538 -16.6866 -16.6670 -16.1794 -15.3836 -15.2494 -13.9853 -13.7267 -13.2465 -13.1364 -12.9991 -12.8236 -12.6699 -12.5853 -12.2730 -12.1606 -11.7000 -11.4779 -11.1034 -11.0407 -10.8763 -10.5651 3.0373 3.2838 3.8752 4.2479 4.7313 5.5695 5.7111 5.9029 6.0384 7.4983 7.8448 7.9974 8.4179 9.4062 9.6802 9.8318 10.2910 12.5124 12.7230 12.9524 14.7228 20.5758 21.5653 21.7345 22.1102 23.0050 23.2487 23.4592 23.9762 24.1173 24.5565 25.2963 25.9572 26.0106 26.1195 26.5484 26.6625 27.5630 27.9760 28.0778 28.7902 29.5202 29.8293 30.5561 31.0198 31.2088 31.4706 31.6308 31.7398 31.9265 32.0442 32.4150 32.5479 32.9603 33.4096 33.7608 34.1795 35.0866 35.3099 35.7075 35.8411 36.0505 37.0136 37.4348 38.2290 39.4927 40.0673 41.0754 42.7576 44.7173 45.7775 45.9177 46.2482 46.3730 46.5569 46.8342 47.2228 47.4527 47.4752 47.6214 47.6904 47.7270 48.0639 48.1292 48.5611 48.7108 48.8175 49.0112 49.2004 49.7178 49.9911 50.2609 51.0939 51.7876 52.0689 52.7615 53.4291 56.1535 62.0088 64.6658 64.7081 65.0240 65.6624 65.8435 67.5101 68.3504 70.2775 71.9933 72.0138 72.1957 72.5630 73.2522 76.6491 77.6791 78.3459 80.0372 82.6566 86.9432 88.7197 88.8920 270.3223 687.7292 687.9490 691.2778 694.0491 697.1515 697.5220 890.0680 890.3711 898.3266 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 0.715837 -0.422152 -0.399571 -0.395405 -0.770409 0.525793 0.545648 0.490671 0.489635 0.490372 -0.858592 0.516240 -0.882050 0.518124 0.521667 0.519148 -0.860226 0.484292 -0.854266 0.492615 -0.853968 0.490598 0.495998 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 4.2842 9.4222 9.3996 9.3954 8.7704 0.4742 0.4544 0.5093 0.5104 0.5096 8.8586 0.4838 8.8820 0.4819 0.4783 0.4809 8.8602 0.5157 8.8543 0.5074 8.8540 0.5094 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 0.7158 -0.4222 -0.3996 -0.3954 -0.7704 0.5258 0.5456 0.4907 0.4896 0.4904 -0.8586 0.5162 -0.8820 0.5181 0.5217 0.5191 -0.8602 0.4843 -0.8543 0.4926 -0.8540 0.4906 0.4960 3.6355 0.9862 1.0007 1.0107 1.8788 0.7477 0.7165 0.7483 0.7459 0.7448 1.7491 0.7227 1.7209 0.7559 0.7493 0.7563 1.7265 0.7655 1.7332 0.7427 1.7328 0.7444 0.7362 3.6355 0.9862 1.0007 1.0107 1.8788 0.7477 0.7165 0.7483 0.7459 0.7448 1.7491 0.7227 1.7209 0.7559 0.7493 0.7563 1.7265 0.7655 1.7332 0.7427 1.7328 0.7444 0.7362 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.8061 0.9254 0.9698 0.8566 0.1378 0.2554 0.7259 0.6038 0.4549 0.7386 0.7462 0.7449 0.7210 0.5166 0.5248 0.5272 0.2321 0.2317 0.2279 0.7239 0.7429 0.7446 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 -0.007471442 -782.101006343526 -0.91083 1.00938 0.09854 0.82721 -2.12953 -1.30232 6.19672 -4.25054 1.94617 2.34379 5.95743 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:.2146,-.2421,-.7057;-1.1115,-.4331,-1.2016;.412,1.1106,-.4296;.3498,-.9954,.4582;1.177,-.6198,-1.7393;-2.3987,.2627,-.469;2.5148,-.4748,-1.4309;2.9723,-1.193,1.5623;-1.8598,2.9475,1.6209;-3.7898,-1.3829,1.8883;3.5542,-.367,-1.1885;3.7807,.5718,-1.2704;-3.0976,.8008,-.0199;-2.6324,1.6731,.29;3.6951,-.6387,-.194;-3.4355,.2783,.8048;-1.8812,2.8998,.6574;-.974,2.6886,.4004;3.8571,-1.0452,1.2058;4.2813,-1.9118,1.2239;-3.949,-.4389,2.0065;-4.9096,-.3471,2.0093;1.0416,-1.5119,-2.0829; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 653.3785885804 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 1.973e-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 0.014 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:.2146,-.2421,-.7057;-1.1115,-.4331,-1.2016;.412,1.1106,-.4296;.3498,-.9954,.4582;1.177,-.6198,-1.7393;-2.3987,.2627,-.469;2.5148,-.4748,-1.4309;2.9723,-1.193,1.5623;-1.8598,2.9475,1.6209;-3.7898,-1.3829,1.8883;3.5542,-.367,-1.1885;3.7807,.5718,-1.2704;-3.0976,.8008,-.0199;-2.6324,1.6731,.29;3.6951,-.6387,-.194;-3.4355,.2783,.8048;-1.8812,2.8998,.6574;-.974,2.6886,.4004;3.8571,-1.0452,1.2058;4.2813,-1.9118,1.2239;-3.949,-.4389,2.0065;-4.9096,-.3471,2.0093;1.0416,-1.5119,-2.0829; 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 1621 GEPOL Volume 1055.3612 GEPOL Surface-area 800.3523 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16397472 653.37858858 -1435.54256330 -2372.46273457 936.92017127 -0.14567895 -1559.40017444 777.23619972 2.00634013 46.000015019847 46.000015019847 92.000030039695 -49.262360885773 -4.187288935484 -53.449649821257 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 -682.0942 -681.7338 -681.6032 -532.0557 -532.0350 -531.2323 -531.1657 -531.1629 -530.7092 -192.2489 -35.8029 -34.5973 -34.3707 -32.4619 -32.4366 -31.1365 -31.1139 -30.9507 -30.4331 -18.0556 -17.6799 -17.6082 -17.5344 -17.3615 -16.7377 -16.6745 -16.6612 -16.1723 -15.3756 -15.2415 -13.9875 -13.7395 -13.2400 -13.1379 -12.9997 -12.8246 -12.6692 -12.5865 -12.2641 -12.1510 -11.6876 -11.4738 -11.1101 -11.0418 -10.8859 -10.5575 3.0335 3.2800 3.8715 4.2458 4.7265 5.5694 5.7041 5.8969 6.0294 7.4974 7.8633 7.9945 8.4104 9.3899 9.6850 9.8525 10.2871 12.5340 12.7319 12.9747 14.7541 20.5536 21.5777 21.7330 22.1087 23.0088 23.2408 23.4447 23.9605 24.1204 24.5403 25.3147 25.9604 26.0445 26.1243 26.5610 26.6904 27.5801 27.9916 28.0639 28.7858 29.5218 29.8414 30.5449 31.0213 31.2057 31.4674 31.6277 31.7427 31.9127 32.0323 32.3968 32.5578 32.9715 33.4068 33.7639 34.1653 35.0872 35.2987 35.6904 35.8103 36.0296 36.9723 37.4693 38.1924 39.5226 40.0093 41.0822 42.7439 44.7369 45.7828 45.9629 46.2508 46.3758 46.5569 46.8169 47.2147 47.4214 47.4591 47.6201 47.6758 47.7269 48.0619 48.1271 48.5867 48.7405 48.8287 49.0163 49.2016 49.7014 49.9854 50.2920 51.1196 51.7743 52.0461 52.7554 53.4511 56.1710 62.0488 64.6628 64.7217 65.0480 65.6917 65.8858 67.5289 68.2959 70.2897 71.9693 71.9871 72.1767 72.5687 73.2475 76.5999 77.6977 78.3424 79.9867 82.6654 86.9641 88.7523 88.9193 270.3565 687.7202 687.9344 691.2902 694.0257 697.1643 697.5003 890.0644 890.4072 898.3520 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 0.714480 -0.422507 -0.399641 -0.395248 -0.770317 0.525388 0.545680 0.490720 0.489781 0.490576 -0.858580 0.516606 -0.881969 0.518283 0.521663 0.519246 -0.859575 0.484386 -0.854172 0.492566 -0.853805 0.490707 0.495734 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 9.4225 9.3996 9.3952 8.7703 0.4746 0.4543 0.5093 0.5102 0.5094 8.8586 0.4834 8.8820 0.4817 0.4783 0.4808 8.8596 0.5156 8.8542 0.5074 8.8538 0.5093 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 0.7145 -0.4225 -0.3996 -0.3952 -0.7703 0.5254 0.5457 0.4907 0.4898 0.4906 -0.8586 0.5166 -0.8820 0.5183 0.5217 0.5192 -0.8596 0.4844 -0.8542 0.4926 -0.8538 0.4907 0.4957 3.6377 0.9858 1.0003 1.0108 1.8788 0.7482 0.7165 0.7480 0.7457 0.7446 1.7494 0.7224 1.7207 0.7552 0.7494 0.7560 1.7272 0.7649 1.7335 0.7427 1.7333 0.7443 0.7365 3.6377 0.9858 1.0003 1.0108 1.8788 0.7482 0.7165 0.7480 0.7457 0.7446 1.7494 0.7224 1.7207 0.7552 0.7494 0.7560 1.7272 0.7649 1.7335 0.7427 1.7333 0.7443 0.7365 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.8064 0.9264 0.9705 0.8571 0.1373 0.2546 0.7262 0.6050 0.4555 0.7389 0.7462 0.7448 0.7206 0.5168 0.5244 0.5264 0.2320 0.2316 0.2286 0.7249 0.7430 0.7446 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 -0.007461578 -782.101207637410 -0.88329 0.98967 0.10638 0.80524 -2.10944 -1.30420 6.25057 -4.26647 1.98409 2.37674 6.04119 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:.2074,-.2404,-.7145;-1.1121,-.4157,-1.2348;.4259,1.1089,-.4421;.3019,-.9868,.4577;1.1814,-.6415,-1.7278;-2.4088,.2729,-.4743;2.5237,-.4784,-1.4296;2.981,-1.182,1.5664;-1.8557,2.9463,1.6356;-3.7749,-1.3862,1.8813;3.5632,-.3664,-1.1916;3.791,.5731,-1.276;-3.1081,.8055,-.0244;-2.6445,1.6817,.2844;3.7019,-.6403,-.1972;-3.4359,.2822,.8056;-1.8924,2.8974,.6721;-.9835,2.7081,.4084;3.8656,-1.0448,1.2053;4.2752,-1.9196,1.2284;-3.9355,-.4406,1.997;-4.8971,-.3643,2.024;1.0418,-1.5378,-2.0579; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 652.7227432990 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 1.988e-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 0.014 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:.2074,-.2404,-.7145;-1.1121,-.4157,-1.2348;.4259,1.1089,-.4421;.3019,-.9868,.4577;1.1814,-.6415,-1.7278;-2.4088,.2729,-.4743;2.5237,-.4784,-1.4296;2.981,-1.182,1.5664;-1.8557,2.9463,1.6356;-3.7749,-1.3862,1.8813;3.5632,-.3664,-1.1916;3.791,.5731,-1.276;-3.1081,.8055,-.0244;-2.6445,1.6817,.2844;3.7019,-.6403,-.1972;-3.4359,.2822,.8056;-1.8924,2.8974,.6721;-.9835,2.7081,.4084;3.8656,-1.0448,1.2053;4.2752,-1.9196,1.2284;-3.9355,-.4406,1.997;-4.8971,-.3643,2.024;1.0418,-1.5378,-2.0579; 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 1621 GEPOL Volume 1056.5963 GEPOL Surface-area 804.1202 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16361744 652.72274330 -1434.88636074 -2371.23425154 936.34789080 -0.14600128 -1559.39601658 777.23239913 2.00634459 46.000019527754 46.000019527754 92.000039055509 -49.261812381321 -4.187072599374 -53.448884980695 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 -682.0556 -681.7129 -681.5832 -532.0729 -532.0301 -531.2395 -531.1870 -531.1716 -530.6923 -192.2157 -35.7731 -34.5658 -34.3472 -32.4624 -32.4348 -31.1542 -31.1112 -30.9640 -30.4160 -18.0260 -17.6801 -17.6145 -17.5362 -17.3500 -16.7057 -16.6498 -16.6388 -16.1533 -15.3535 -15.2200 -13.9923 -13.7667 -13.2240 -13.1395 -12.9955 -12.8226 -12.6741 -12.5872 -12.2426 -12.1288 -11.6608 -11.4642 -11.1152 -11.0436 -10.8931 -10.5414 3.0222 3.2657 3.8605 4.2417 4.7186 5.5602 5.6834 5.8785 6.0109 7.4982 7.8870 7.9825 8.3947 9.3683 9.7030 9.8882 10.2725 12.5668 12.7345 13.0226 14.7970 20.5266 21.5945 21.7121 22.0682 23.0380 23.2198 23.3963 23.9382 24.1333 24.5075 25.3385 25.9661 26.0994 26.1272 26.5787 26.7426 27.5788 28.0157 28.0500 28.7753 29.5241 29.8600 30.5219 31.0501 31.2163 31.4644 31.6328 31.7572 31.9034 32.0179 32.3824 32.5918 32.9797 33.3971 33.7645 34.1094 35.0881 35.2776 35.6762 35.7157 35.9689 36.8991 37.5243 38.1207 39.5742 39.8415 41.1059 42.7090 44.7483 45.8073 46.0221 46.2503 46.3819 46.5619 46.7794 47.1974 47.3842 47.4500 47.6287 47.6598 47.7352 48.0290 48.1454 48.5782 48.7420 48.8430 49.0011 49.1931 49.6824 49.9782 50.3755 51.1894 51.7513 52.0240 52.7351 53.4560 56.1876 62.1033 64.6503 64.7232 65.0341 65.7142 65.9607 67.5172 68.2337 70.2957 71.8918 71.9432 72.1286 72.5218 73.2049 76.5298 77.6601 78.4220 79.9169 82.6628 86.9749 88.7586 88.9974 270.3799 687.6948 687.9074 691.2821 694.0068 697.1390 697.4630 890.0448 890.4480 898.3813 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 0.713008 -0.423645 -0.399773 -0.395985 -0.770552 0.524787 0.545533 0.490868 0.490070 0.490965 -0.858031 0.517229 -0.882251 0.518911 0.521681 0.519860 -0.858707 0.484698 -0.853953 0.492460 -0.853436 0.491051 0.495212 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 4.2870 9.4236 9.3998 9.3960 8.7706 0.4752 0.4545 0.5091 0.5099 0.5090 8.8580 0.4828 8.8823 0.4811 0.4783 0.4801 8.8587 0.5153 8.8540 0.5075 8.8534 0.5089 0.5048 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 0.7130 -0.4236 -0.3998 -0.3960 -0.7706 0.5248 0.5455 0.4909 0.4901 0.4910 -0.8580 0.5172 -0.8823 0.5189 0.5217 0.5199 -0.8587 0.4847 -0.8540 0.4925 -0.8534 0.4911 0.4952 3.6404 0.9844 0.9995 1.0097 1.8783 0.7491 0.7169 0.7473 0.7455 0.7442 1.7506 0.7219 1.7208 0.7542 0.7494 0.7547 1.7282 0.7636 1.7339 0.7428 1.7338 0.7439 0.7369 3.6404 0.9844 0.9995 1.0097 1.8783 0.7491 0.7169 0.7473 0.7455 0.7442 1.7506 0.7219 1.7208 0.7542 0.7494 0.7547 1.7282 0.7636 1.7339 0.7428 1.7338 0.7439 0.7369 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.8068 0.9285 0.9706 0.8578 0.1358 0.2527 0.7266 0.6073 0.4576 0.7395 0.7460 0.7446 0.7199 0.5173 0.5242 0.5243 0.2312 0.2311 0.2293 0.7267 0.7433 0.7444 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 -0.007440844 -782.101268708003 -0.79522 0.92274 0.12752 0.76787 -2.05200 -1.28413 6.38273 -4.32566 2.05707 2.42833 6.17232 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:.2032,-.2392,-.7178;-1.113,-.4092,-1.2484;.4248,1.1102,-.4493;.2837,-.9816,.4587;1.1827,-.6505,-1.7222;-2.4174,.2821,-.4862;2.5254,-.4845,-1.4245;2.9834,-1.1777,1.5666;-1.8579,2.9467,1.6401;-3.7655,-1.3882,1.8774;3.5644,-.3676,-1.1914;3.7895,.5717,-1.2788;-3.1107,.8126,-.0245;-2.6397,1.6809,.2964;3.7055,-.6383,-.197;-3.4386,.2783,.8008;-1.8948,2.8996,.6767;-.9856,2.7117,.4118;3.8686,-1.0441,1.205;4.2741,-1.9203,1.2278;-3.9268,-.4434,1.9943;-4.8885,-.3683,2.026;1.0442,-1.5495,-2.0453; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 652.5577306813 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.985e-02 Time for diagonalization 0.008 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.183 sec Total time needed 0.191 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:.2032,-.2392,-.7178;-1.113,-.4092,-1.2484;.4248,1.1102,-.4493;.2837,-.9816,.4587;1.1827,-.6505,-1.7222;-2.4174,.2821,-.4862;2.5254,-.4845,-1.4245;2.9834,-1.1777,1.5666;-1.8579,2.9467,1.6401;-3.7655,-1.3882,1.8774;3.5644,-.3676,-1.1914;3.7895,.5717,-1.2788;-3.1107,.8126,-.0245;-2.6397,1.6809,.2964;3.7055,-.6383,-.197;-3.4386,.2783,.8008;-1.8948,2.8996,.6767;-.9856,2.7117,.4118;3.8686,-1.0441,1.205;4.2741,-1.9203,1.2278;-3.9268,-.4434,1.9943;-4.8885,-.3683,2.026;1.0442,-1.5495,-2.0453; 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 1623 GEPOL Volume 1056.9211 GEPOL Surface-area 805.2314 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16352902 652.55773068 -1434.72125970 -2370.91641598 936.19515628 -0.14640006 -1559.39493473 777.23140571 2.00634576 46.000023734181 46.000023734181 92.000047468361 -49.261760889131 -4.187036246978 -53.448797136109 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 -682.0343 -681.7073 -681.5777 -532.0691 -532.0246 -531.2347 -531.1930 -531.1851 -530.6897 -192.2143 -35.7609 -34.5505 -34.3403 -32.4542 -32.4418 -31.1652 -31.1111 -30.9703 -30.4110 -18.0117 -17.6703 -17.6220 -17.5377 -17.3452 -16.7044 -16.6576 -16.6480 -16.1455 -15.3458 -15.2132 -13.9871 -13.7641 -13.2153 -13.1392 -12.9924 -12.8187 -12.6754 -12.5840 -12.2338 -12.1216 -11.6527 -11.4581 -11.1234 -11.0419 -10.9019 -10.5379 3.0207 3.2639 3.8586 4.2444 4.7203 5.5504 5.6786 5.8739 6.0098 7.4972 7.8855 7.9904 8.4110 9.3690 9.6918 9.8731 10.2811 12.5651 12.7377 13.0269 14.7952 20.5371 21.6004 21.7081 22.0797 23.0291 23.2203 23.3983 23.9360 24.1353 24.5065 25.3606 25.9698 26.0885 26.1247 26.5808 26.7564 27.5875 28.0182 28.0506 28.7581 29.5242 29.8887 30.5226 31.0543 31.2228 31.4721 31.6357 31.7504 31.9029 32.0181 32.3748 32.6031 32.9772 33.4014 33.7675 34.0944 35.0815 35.2605 35.6616 35.6948 35.9562 36.8543 37.5246 38.1011 39.5883 39.8060 41.1149 42.6824 44.7499 45.8373 46.0171 46.2580 46.3787 46.5687 46.7800 47.1981 47.3739 47.4411 47.6295 47.6545 47.7256 48.0198 48.1486 48.5818 48.7536 48.8394 48.9855 49.1849 49.6817 49.9902 50.3573 51.2007 51.7538 52.0310 52.7415 53.4409 56.1861 62.1062 64.6483 64.7255 65.0512 65.7093 65.9675 67.4780 68.2438 70.2747 71.8834 71.9192 72.1220 72.5102 73.2065 76.5464 77.5567 78.4359 79.9541 82.6583 86.9640 88.7683 88.9873 270.3773 687.6740 687.9149 691.3128 694.0002 697.1611 697.4798 890.0482 890.4358 898.3846 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 0.712942 -0.423830 -0.399722 -0.396716 -0.770932 0.524258 0.545425 0.491000 0.490258 0.491123 -0.857611 0.517296 -0.882400 0.518916 0.521632 0.519984 -0.858362 0.484989 -0.853896 0.492346 -0.853067 0.491266 0.495103 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 4.2871 9.4238 9.3997 9.3967 8.7709 0.4757 0.4546 0.5090 0.5097 0.5089 8.8576 0.4827 8.8824 0.4811 0.4784 0.4800 8.8584 0.5150 8.8539 0.5077 8.8531 0.5087 0.5049 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 0.7129 -0.4238 -0.3997 -0.3967 -0.7709 0.5243 0.5454 0.4910 0.4903 0.4911 -0.8576 0.5173 -0.8824 0.5189 0.5216 0.5200 -0.8584 0.4850 -0.8539 0.4923 -0.8531 0.4913 0.4951 3.6408 0.9841 0.9996 1.0088 1.8779 0.7496 0.7171 0.7470 0.7452 0.7440 1.7512 0.7219 1.7201 0.7538 0.7495 0.7543 1.7288 0.7632 1.7339 0.7429 1.7346 0.7437 0.7370 3.6408 0.9841 0.9996 1.0088 1.8779 0.7496 0.7171 0.7470 0.7452 0.7440 1.7512 0.7219 1.7201 0.7538 0.7495 0.7543 1.7288 0.7632 1.7339 0.7429 1.7346 0.7437 0.7370 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.8077 0.9290 0.9700 0.8577 0.1347 0.2522 0.7267 0.6090 0.4582 0.7396 0.7458 0.7445 0.7198 0.5176 0.5230 0.5229 0.2320 0.2310 0.2304 0.7268 0.7434 0.7443 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 -0.007436910 -782.101306193706 -0.74614 0.88270 0.13656 0.73472 -2.02959 -1.29487 6.43219 -4.35203 2.08017 2.45406 6.23773 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:.1868,-.2345,-.7304;-1.1169,-.3845,-1.2985;.4254,1.1151,-.4796;.2164,-.9586,.4635;1.186,-.6869,-1.7002;-2.4434,.3108,-.5172;2.5309,-.5019,-1.4111;2.9927,-1.1573,1.5702;-1.8627,2.9366,1.6629;-3.7284,-1.3972,1.8552;3.5683,-.3715,-1.1917;3.7853,.5679,-1.2868;-3.1213,.8342,-.0262;-2.6366,1.6902,.3127;3.7191,-.6355,-.1982;-3.4403,.2772,.7945;-1.9033,2.9038,.6994;-.993,2.7291,.425;3.8793,-1.0413,1.2042;4.267,-1.925,1.2259;-3.8948,-.4555,1.9827;-4.8567,-.3868,2.0343;1.051,-1.5969,-1.9946; 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 651.8503413093 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 1.982e-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:.1868,-.2345,-.7304;-1.1169,-.3845,-1.2985;.4254,1.1151,-.4796;.2164,-.9586,.4635;1.186,-.6869,-1.7002;-2.4434,.3108,-.5172;2.5309,-.5019,-1.4111;2.9927,-1.1573,1.5702;-1.8627,2.9366,1.6629;-3.7284,-1.3972,1.8552;3.5683,-.3715,-1.1917;3.7853,.5679,-1.2868;-3.1213,.8342,-.0262;-2.6366,1.6902,.3127;3.7191,-.6355,-.1982;-3.4403,.2772,.7945;-1.9033,2.9038,.6994;-.993,2.7291,.425;3.8793,-1.0413,1.2042;4.267,-1.925,1.2259;-3.8948,-.4555,1.9827;-4.8567,-.3868,2.0343;1.051,-1.5969,-1.9946; 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 1629 GEPOL Volume 1058.7543 GEPOL Surface-area 809.2410 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16296217 651.85034131 -1434.01330348 -2369.55743318 935.54412970 -0.14745416 -1559.37128500 777.20832283 2.00637492 46.000023366466 46.000023366466 92.000046732932 -49.259508055870 -4.186674584240 -53.446182640111 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 -681.9663 -681.6942 -681.5502 -532.0920 -531.9786 -531.2302 -531.2276 -531.2087 -530.6676 -192.2094 -35.7131 -34.5006 -34.3079 -32.4758 -32.4093 -31.1922 -31.1089 -30.9808 -30.3772 -17.9643 -17.6557 -17.6368 -17.5359 -17.3227 -16.7000 -16.6842 -16.6718 -16.1095 -15.3139 -15.1820 -13.9710 -13.7600 -13.1859 -13.1287 -12.9769 -12.8034 -12.6809 -12.5675 -12.2046 -12.0957 -11.6245 -11.4350 -11.1400 -11.0396 -10.9171 -10.5162 3.0094 3.2506 3.8474 4.2478 4.7184 5.5140 5.6617 5.8537 6.0019 7.4911 7.8739 8.0042 8.4323 9.3456 9.6523 9.8537 10.3048 12.5507 12.7322 13.0465 14.7760 20.5729 21.6045 21.6956 22.0837 23.0387 23.2168 23.3851 23.9184 24.1442 24.5053 25.4072 25.9706 26.0577 26.1068 26.5652 26.7953 27.5731 27.9722 28.1107 28.7060 29.5246 29.9728 30.5124 31.0843 31.2511 31.4964 31.6389 31.7474 31.9084 32.0194 32.3631 32.6505 32.9630 33.4066 33.7759 34.0221 35.0315 35.1945 35.6084 35.6391 35.9136 36.7273 37.5154 38.0385 39.6261 39.6502 41.1352 42.6181 44.7464 45.9236 45.9709 46.2769 46.3713 46.5781 46.7586 47.2006 47.3588 47.4319 47.6319 47.6419 47.6948 47.9900 48.1743 48.5525 48.7451 48.7995 48.9156 49.1817 49.6869 50.0199 50.3339 51.2498 51.7533 52.0344 52.7397 53.3809 56.1807 62.0689 64.6300 64.7102 65.0522 65.6792 65.9854 67.3024 68.2477 70.1905 71.7546 71.8966 72.0920 72.4289 73.1763 76.5453 77.2835 78.5079 80.0361 82.6058 86.9321 88.7710 88.9218 270.3286 687.6087 687.9191 691.3552 693.9587 697.1792 697.4903 890.0357 890.3770 898.3862 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 0.714506 -0.424606 -0.399956 -0.399949 -0.772699 0.522585 0.545162 0.491412 0.490946 0.491971 -0.857064 0.517777 -0.882063 0.519086 0.521630 0.520290 -0.857532 0.485886 -0.853757 0.492252 -0.852605 0.492159 0.494570 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 9.4246 9.4000 9.3999 8.7727 0.4774 0.4548 0.5086 0.5091 0.5080 8.8571 0.4822 8.8821 0.4809 0.4784 0.4797 8.8575 0.5141 8.8538 0.5077 8.8526 0.5078 0.5054 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 -0.4246 -0.4000 -0.3999 -0.7727 0.5226 0.5452 0.4914 0.4909 0.4920 -0.8571 0.5178 -0.8821 0.5191 0.5216 0.5203 -0.8575 0.4859 -0.8538 0.4923 -0.8526 0.4922 0.4946 3.6399 0.9832 0.9992 1.0049 1.8755 0.7513 0.7179 0.7461 0.7446 0.7433 1.7519 0.7215 1.7198 0.7526 0.7497 0.7529 1.7301 0.7616 1.7341 0.7429 1.7360 0.7429 0.7374 3.6399 0.9832 0.9992 1.0049 1.8755 0.7513 0.7179 0.7461 0.7446 0.7433 1.7519 0.7215 1.7198 0.7526 0.7497 0.7529 1.7301 0.7616 1.7341 0.7429 1.7360 0.7429 0.7374 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.8107 0.9305 0.9667 0.8564 0.1310 0.2507 0.7272 0.6142 0.4603 0.7400 0.7451 0.7436 0.7193 0.5180 0.5205 0.5192 0.2334 0.2309 0.2328 0.7275 0.7434 0.7434 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 -0.007422277 -782.101251168010 -0.56718 0.73665 0.16947 0.61919 -1.93277 -1.31358 6.61755 -4.45666 2.16089 2.53449 6.44216 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:.1891,-.234,-.7276;-1.1167,-.3928,-1.2839;.422,1.1174,-.4811;.2371,-.9544,.4655;1.1821,-.6829,-1.7034;-2.4396,.3074,-.5111;2.526,-.4995,-1.414;2.9908,-1.1604,1.5702;-1.8644,2.932,1.6618;-3.7297,-1.3976,1.8501;3.5632,-.3724,-1.1906;3.7809,.5669,-1.286;-3.119,.8327,-.0255;-2.6386,1.6941,.3024;3.7128,-.6345,-.1961;-3.4362,.2834,.7992;-1.8985,2.9036,.6979;-.9891,2.7221,.4264;3.8768,-1.0416,1.2047;4.2684,-1.9232,1.223;-3.8973,-.457,1.9832;-4.8585,-.3843,2.0269;1.0493,-1.5934,-1.9962; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 652.3154000906 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 1.978e-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 0.011 sec Total time needed 0.017 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:.1891,-.234,-.7276;-1.1167,-.3928,-1.2839;.422,1.1174,-.4811;.2371,-.9544,.4655;1.1821,-.6829,-1.7034;-2.4396,.3074,-.5111;2.526,-.4995,-1.414;2.9908,-1.1604,1.5702;-1.8644,2.932,1.6618;-3.7297,-1.3976,1.8501;3.5632,-.3724,-1.1906;3.7809,.5669,-1.286;-3.119,.8327,-.0255;-2.6386,1.6941,.3024;3.7128,-.6345,-.1961;-3.4362,.2834,.7992;-1.8985,2.9036,.6979;-.9891,2.7221,.4264;3.8768,-1.0416,1.2047;4.2684,-1.9232,1.223;-3.8973,-.457,1.9832;-4.8585,-.3843,2.0269;1.0493,-1.5934,-1.9962; 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 1630 GEPOL Volume 1057.6128 GEPOL Surface-area 807.8813 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16323458 652.31540009 -1434.47863467 -2370.45112973 935.97249506 -0.14725103 -1559.39059410 777.22735952 2.00635062 46.000025159311 46.000025159311 92.000050318621 -49.261811846945 -4.186960133293 -53.448771980238 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 -681.9854 -681.6918 -681.5572 -532.0791 -531.9948 -531.2287 -531.2130 -531.1990 -530.6663 -192.1942 -35.7313 -34.5151 -34.3200 -32.4703 -32.4275 -31.1850 -31.1137 -30.9783 -30.3851 -17.9791 -17.6550 -17.6396 -17.5414 -17.3318 -16.7153 -16.6962 -16.6791 -16.1217 -15.3296 -15.1936 -13.9708 -13.7553 -13.1924 -13.1267 -12.9842 -12.8058 -12.6804 -12.5728 -12.2160 -12.0996 -11.6305 -11.4357 -11.1352 -11.0403 -10.9107 -10.5156 3.0145 3.2555 3.8537 4.2518 4.7236 5.5263 5.6725 5.8629 6.0112 7.4962 7.8846 8.0094 8.4371 9.3654 9.6732 9.8545 10.3169 12.5754 12.7609 13.0465 14.8089 20.5763 21.5982 21.7004 22.0821 23.0633 23.2208 23.3884 23.9269 24.1501 24.5101 25.3974 25.9707 26.0495 26.1046 26.5562 26.7740 27.5632 27.9879 28.0992 28.7177 29.5267 29.9534 30.5212 31.0828 31.2396 31.4916 31.6420 31.7451 31.9155 32.0216 32.3753 32.6455 32.9572 33.4156 33.7736 34.0418 35.0499 35.2193 35.6445 35.6607 35.9395 36.7631 37.5232 38.0613 39.6509 39.6901 41.1350 42.6408 44.7884 45.9149 45.9922 46.2644 46.3788 46.5888 46.7813 47.2026 47.3774 47.4499 47.6282 47.6477 47.6934 48.0115 48.1834 48.5634 48.7363 48.8164 48.9287 49.1763 49.6902 50.0201 50.3362 51.2394 51.7822 52.0388 52.7520 53.4013 56.2062 62.1161 64.6418 64.7138 65.0430 65.7483 66.0003 67.3542 68.2753 70.2320 71.8078 71.9305 72.1218 72.4602 73.2146 76.5606 77.3804 78.5316 80.0614 82.6579 87.0123 88.7987 88.9466 270.3983 687.6310 687.9291 691.3533 693.9835 697.1827 697.4861 890.0687 890.4123 898.4206 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 0.712227 -0.423423 -0.400065 -0.398418 -0.772049 0.522997 0.545131 0.491347 0.490798 0.491868 -0.857131 0.517504 -0.882056 0.519099 0.521611 0.520275 -0.857943 0.485744 -0.853762 0.492313 -0.852707 0.491995 0.494645 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 4.2878 9.4234 9.4001 9.3984 8.7720 0.4770 0.4549 0.5087 0.5092 0.5081 8.8571 0.4825 8.8821 0.4809 0.4784 0.4797 8.8579 0.5143 8.8538 0.5077 8.8527 0.5080 0.5054 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 0.7122 -0.4234 -0.4001 -0.3984 -0.7720 0.5230 0.5451 0.4913 0.4908 0.4919 -0.8571 0.5175 -0.8821 0.5191 0.5216 0.5203 -0.8579 0.4857 -0.8538 0.4923 -0.8527 0.4920 0.4946 3.6427 0.9846 0.9990 1.0066 1.8761 0.7509 0.7179 0.7463 0.7448 0.7434 1.7517 0.7217 1.7201 0.7531 0.7497 0.7532 1.7296 0.7620 1.7340 0.7429 1.7357 0.7431 0.7373 3.6427 0.9846 0.9990 1.0066 1.8761 0.7509 0.7179 0.7463 0.7448 0.7434 1.7517 0.7217 1.7201 0.7531 0.7497 0.7532 1.7296 0.7620 1.7340 0.7429 1.7357 0.7431 0.7373 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.8119 0.9296 0.9684 0.8568 0.1314 0.2513 0.7271 0.6134 0.4598 0.7399 0.7452 0.7437 0.7196 0.5177 0.5212 0.5197 0.2332 0.2311 0.2325 0.7271 0.7433 0.7435 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 -0.007432136 -782.101336187520 -0.60869 0.76136 0.15268 0.62359 -1.93933 -1.31574 6.57268 -4.43750 2.13518 2.51266 6.38667 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:.1841,-.2316,-.7308;-1.1193,-.3909,-1.2889;.4223,1.1218,-.4993;.2278,-.9365,.4716;1.1781,-.697,-1.6977;-2.4456,.3173,-.5167;2.5217,-.5055,-1.4117;2.9954,-1.1524,1.5737;-1.8653,2.9239,1.6723;-3.7137,-1.4024,1.8325;3.5586,-.3742,-1.1897;3.7719,.566,-1.2885;-3.1218,.8408,-.0273;-2.6407,1.7025,.2993;3.7108,-.6325,-.1943;-3.4328,.2888,.798;-1.896,2.9048,.7078;-.9868,2.7241,.4358;3.8807,-1.0403,1.2049;4.2663,-1.9248,1.2191;-3.8858,-.4637,1.9752;-4.8471,-.3931,2.0242;1.0481,-1.6134,-1.9734; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 652.4295669584 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 1.978e-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 0.014 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:.1841,-.2316,-.7308;-1.1193,-.3909,-1.2889;.4223,1.1218,-.4993;.2278,-.9365,.4716;1.1781,-.697,-1.6977;-2.4456,.3173,-.5167;2.5217,-.5055,-1.4117;2.9954,-1.1524,1.5737;-1.8653,2.9239,1.6723;-3.7137,-1.4024,1.8325;3.5586,-.3742,-1.1897;3.7719,.566,-1.2885;-3.1218,.8408,-.0273;-2.6407,1.7025,.2993;3.7108,-.6325,-.1943;-3.4328,.2888,.798;-1.896,2.9048,.7078;-.9868,2.7241,.4358;3.8807,-1.0403,1.2049;4.2663,-1.9248,1.2191;-3.8858,-.4637,1.9752;-4.8471,-.3931,2.0242;1.0481,-1.6134,-1.9734; 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 1628 GEPOL Volume 1057.5635 GEPOL Surface-area 808.3601 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16318476 652.42956696 -1434.59275172 -2370.67720804 936.08445633 -0.14749264 -1559.39547116 777.23228640 2.00634418 46.000024792926 46.000024792926 92.000049585852 -49.262333972204 -4.186980616302 -53.449314588506 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 -681.9855 -681.6826 -681.5546 -532.0749 -532.0039 -531.2330 -531.2152 -531.1990 -530.6627 -192.1836 -35.7296 -34.5120 -34.3146 -32.4669 -32.4377 -31.1838 -31.1154 -30.9778 -30.3800 -17.9757 -17.6578 -17.6359 -17.5424 -17.3318 -16.7232 -16.7072 -16.6866 -16.1193 -15.3316 -15.1893 -13.9683 -13.7534 -13.1887 -13.1207 -12.9841 -12.8028 -12.6818 -12.5746 -12.2159 -12.0916 -11.6251 -11.4306 -11.1363 -11.0411 -10.9109 -10.5104 3.0114 3.2514 3.8506 4.2524 4.7232 5.5246 5.6711 5.8595 6.0110 7.4936 7.8894 8.0117 8.4419 9.3657 9.6763 9.8560 10.3286 12.5860 12.7755 13.0511 14.8239 20.5803 21.5915 21.7028 22.0793 23.0846 23.2275 23.3817 23.9204 24.1585 24.5079 25.4030 25.9648 26.0394 26.0914 26.5394 26.7773 27.5487 27.9830 28.1085 28.7131 29.5319 29.9696 30.5219 31.0919 31.2348 31.4919 31.6377 31.7473 31.9210 32.0194 32.3813 32.6535 32.9498 33.4245 33.7716 34.0257 35.0385 35.2123 35.6439 35.6642 35.9355 36.7430 37.5266 38.0527 39.6669 39.6830 41.1222 42.6420 44.8084 45.9231 46.0017 46.2537 46.3830 46.6025 46.7832 47.2018 47.3881 47.4587 47.6257 47.6462 47.6877 48.0155 48.2035 48.5632 48.7208 48.8166 48.9180 49.1752 49.6833 50.0254 50.3339 51.2480 51.7931 52.0374 52.7585 53.4077 56.2234 62.1345 64.6330 64.7045 65.0259 65.7776 66.0323 67.3168 68.2793 70.2300 71.7872 71.9298 72.1168 72.4537 73.2232 76.5557 77.3951 78.5646 80.0689 82.6718 87.0559 88.8162 88.9433 270.4249 687.6243 687.9290 691.3535 693.9855 697.1815 697.4772 890.0866 890.4155 898.4407 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 0.711357 -0.422489 -0.400661 -0.398636 -0.772248 0.522886 0.544966 0.491478 0.490885 0.492055 -0.857093 0.517437 -0.881930 0.519307 0.521566 0.520427 -0.857903 0.485894 -0.853757 0.492452 -0.852749 0.492197 0.494560 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 4.2886 9.4225 9.4007 9.3986 8.7722 0.4771 0.4550 0.5085 0.5091 0.5079 8.8571 0.4826 8.8819 0.4807 0.4784 0.4796 8.8579 0.5141 8.8538 0.5075 8.8527 0.5078 0.5054 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 0.7114 -0.4225 -0.4007 -0.3986 -0.7722 0.5229 0.5450 0.4915 0.4909 0.4921 -0.8571 0.5174 -0.8819 0.5193 0.5216 0.5204 -0.8579 0.4859 -0.8538 0.4925 -0.8527 0.4922 0.4946 3.6442 0.9858 0.9979 1.0063 1.8758 0.7511 0.7181 0.7461 0.7447 0.7433 1.7517 0.7218 1.7204 0.7530 0.7496 0.7529 1.7297 0.7618 1.7341 0.7428 1.7356 0.7429 0.7374 3.6442 0.9858 0.9979 1.0063 1.8758 0.7511 0.7181 0.7461 0.7447 0.7433 1.7517 0.7218 1.7204 0.7530 0.7496 0.7529 1.7297 0.7618 1.7341 0.7428 1.7356 0.7429 0.7374 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.8143 0.9291 0.9683 0.8564 0.1305 0.2514 0.7272 0.6145 0.4599 0.7399 0.7450 0.7434 0.7197 0.5175 0.5210 0.5191 0.2332 0.2313 0.2329 0.7272 0.7432 0.7432 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 -0.007434855 -782.101348000294 -0.57684 0.72244 0.14560 0.57190 -1.90113 -1.32922 6.61563 -4.46285 2.15278 2.53426 6.44158 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:.1841,-.2316,-.7308;-1.1193,-.3909,-1.2889;.4223,1.1218,-.4993;.2278,-.9365,.4716;1.1781,-.697,-1.6977;-2.4456,.3173,-.5167;2.5217,-.5055,-1.4117;2.9954,-1.1524,1.5737;-1.8653,2.9239,1.6723;-3.7137,-1.4024,1.8325;3.5586,-.3742,-1.1897;3.7719,.566,-1.2885;-3.1218,.8408,-.0273;-2.6407,1.7025,.2993;3.7108,-.6325,-.1943;-3.4328,.2888,.798;-1.896,2.9048,.7078;-.9868,2.7241,.4358;3.8807,-1.0403,1.2049;4.2663,-1.9248,1.2191;-3.8858,-.4637,1.9752;-4.8471,-.3931,2.0242;1.0481,-1.6134,-1.9734; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 652.4295669584 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 1.978e-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 0.011 sec Total time needed 0.017 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:.1841,-.2316,-.7308;-1.1193,-.3909,-1.2889;.4223,1.1218,-.4993;.2278,-.9365,.4716;1.1781,-.697,-1.6977;-2.4456,.3173,-.5167;2.5217,-.5055,-1.4117;2.9954,-1.1524,1.5737;-1.8653,2.9239,1.6723;-3.7137,-1.4024,1.8325;3.5586,-.3742,-1.1897;3.7719,.566,-1.2885;-3.1218,.8408,-.0273;-2.6407,1.7025,.2993;3.7108,-.6325,-.1943;-3.4328,.2888,.798;-1.896,2.9048,.7078;-.9868,2.7241,.4358;3.8807,-1.0403,1.2049;4.2663,-1.9248,1.2191;-3.8858,-.4637,1.9752;-4.8471,-.3931,2.0242;1.0481,-1.6134,-1.9734; 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 1628 GEPOL Volume 1057.5635 GEPOL Surface-area 808.3601 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16320071 652.42956696 -1434.59276767 -2370.67854114 936.08577347 -0.14749267 -1559.39655346 777.23335275 2.00634282 46.000024791413 46.000024791413 92.000049582827 -49.262363910085 -4.186981836450 -53.449345746535 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 -681.9887 -681.6794 -681.5543 -532.0699 -532.0160 -531.2355 -531.2140 -531.2002 -530.6658 -192.1860 -35.7300 -34.5124 -34.3144 -32.4656 -32.4412 -31.1835 -31.1161 -30.9782 -30.3812 -17.9771 -17.6599 -17.6347 -17.5432 -17.3332 -16.7239 -16.7068 -16.6868 -16.1200 -15.3322 -15.1893 -13.9690 -13.7542 -13.1892 -13.1213 -12.9845 -12.8028 -12.6816 -12.5763 -12.2164 -12.0912 -11.6250 -11.4312 -11.1369 -11.0416 -10.9117 -10.5114 3.0113 3.2513 3.8507 4.2523 4.7232 5.5238 5.6709 5.8595 6.0110 7.4934 7.8888 8.0115 8.4413 9.3654 9.6751 9.8546 10.3285 12.5849 12.7745 13.0504 14.8231 20.5796 21.5916 21.7028 22.0791 23.0830 23.2271 23.3816 23.9206 24.1580 24.5076 25.4025 25.9646 26.0393 26.0915 26.5391 26.7773 27.5484 27.9829 28.1082 28.7124 29.5316 29.9691 30.5217 31.0913 31.2345 31.4919 31.6375 31.7472 31.9206 32.0191 32.3812 32.6531 32.9496 33.4243 33.7716 34.0254 35.0380 35.2120 35.6433 35.6632 35.9356 36.7423 37.5264 38.0521 39.6666 39.6828 41.1220 42.6410 44.8080 45.9214 46.0017 46.2519 46.3828 46.6028 46.7826 47.2013 47.3880 47.4582 47.6251 47.6460 47.6879 48.0151 48.2028 48.5630 48.7203 48.8160 48.9177 49.1749 49.6817 50.0250 50.3330 51.2477 51.7927 52.0371 52.7577 53.4070 56.2230 62.1332 64.6325 64.7045 65.0259 65.7767 66.0314 67.3159 68.2802 70.2289 71.7863 71.9299 72.1162 72.4527 73.2222 76.5561 77.3930 78.5625 80.0692 82.6709 87.0550 88.8159 88.9423 270.4229 687.6224 687.9284 691.3534 693.9837 697.1787 697.4736 890.0853 890.4166 898.4412 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 0.711312 -0.422496 -0.400619 -0.398618 -0.772292 0.522942 0.544960 0.491497 0.490888 0.492051 -0.857018 0.517410 -0.882084 0.519352 0.521551 0.520465 -0.857908 0.485900 -0.853795 0.492462 -0.852724 0.492192 0.494573 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 4.2887 9.4225 9.4006 9.3986 8.7723 0.4771 0.4550 0.5085 0.5091 0.5079 8.8570 0.4826 8.8821 0.4806 0.4784 0.4795 8.8579 0.5141 8.8538 0.5075 8.8527 0.5078 0.5054 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 0.7113 -0.4225 -0.4006 -0.3986 -0.7723 0.5229 0.5450 0.4915 0.4909 0.4921 -0.8570 0.5174 -0.8821 0.5194 0.5216 0.5205 -0.8579 0.4859 -0.8538 0.4925 -0.8527 0.4922 0.4946 3.6442 0.9858 0.9980 1.0063 1.8758 0.7510 0.7181 0.7461 0.7447 0.7433 1.7518 0.7218 1.7202 0.7530 0.7496 0.7529 1.7297 0.7618 1.7341 0.7428 1.7357 0.7430 0.7374 3.6442 0.9858 0.9980 1.0063 1.8758 0.7510 0.7181 0.7461 0.7447 0.7433 1.7518 0.7218 1.7202 0.7530 0.7496 0.7529 1.7297 0.7618 1.7341 0.7428 1.7357 0.7430 0.7374 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8143 0.9291 0.9683 0.8564 0.1305 0.2513 0.7271 0.6144 0.4599 0.7398 0.7450 0.7434 0.7197 0.5175 0.5210 0.5190 0.2332 0.2313 0.2329 0.7272 0.7432 0.7432 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 -0.007434855 -782.101363953228 -0.57684 0.72254 0.14571 0.57190 -1.90110 -1.32920 6.61563 -4.46273 2.15290 2.53436 6.44183