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 B F F F O H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.4295,.2386,-.3192;-1.268,-1.0919,-.7841;-.6798,1.0946,-1.1426;-2.7896,.5625,-.4394;-.9454,.3932,1.0374;-1.4448,-.1469,1.6595;2.1425,.1651,.5492;-1.0261,2.1531,1.7113;1.9997,-1.829,1.2169;1.361,-2.1614,-1.6502;.4434,-1.8846,-1.5381;2.305,.4339,-1.2927;1.4735,.9167,-1.3573;1.624,-2.4687,-.7564;2.0479,-.4901,-1.4926;-1.1109,3.0823,1.9703;-1.2645,3.5336,1.1392;1.8552,-.0814,1.4494;.8944,.0675,1.4195;2.0857,-2.7713,.9507;3.0336,-2.9164,.8868; 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 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 648.4380185614 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 2.135e-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 0.017 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;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.4295,.2386,-.3192;-1.268,-1.0919,-.7841;-.6798,1.0946,-1.1426;-2.7896,.5625,-.4394;-.9454,.3932,1.0374;-1.4448,-.1469,1.6595;2.1425,.1651,.5492;-1.0261,2.1531,1.7113;1.9997,-1.829,1.2169;1.361,-2.1614,-1.6502;.4434,-1.8846,-1.5381;2.305,.4339,-1.2927;1.4735,.9167,-1.3573;1.624,-2.4687,-.7564;2.0479,-.4901,-1.4926;-1.1109,3.0823,1.9703;-1.2645,3.5336,1.1392;1.8552,-.0814,1.4494;.8944,.0675,1.4195;2.0857,-2.7713,.9507;3.0336,-2.9164,.8868; 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 1501 GEPOL Volume 1040.5893 GEPOL Surface-area 767.5904 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -781.27129858 648.43801856 -1429.70931714 -2390.05878266 960.34946552 -0.11710540 -1557.84058453 776.56928596 2.00605485 45.999962265846 45.999962265846 91.999924531692 -49.196904499818 -4.179758865393 -53.376663365211 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.3250 -681.3018 -681.1196 -529.9646 -529.9488 -529.9228 -529.8951 -529.8304 -529.5584 -191.6105 -35.2145 -33.9618 -33.8308 -30.2617 -29.8942 -29.8750 -29.7321 -29.5148 -29.3975 -16.9855 -15.8750 -15.7353 -15.6557 -15.5781 -15.5080 -15.4253 -14.8224 -14.6887 -13.0666 -12.7767 -12.6651 -12.3871 -12.3028 -12.1022 -12.0604 -11.9518 -11.6299 -11.5450 -11.1466 -10.7295 -9.9271 -9.8695 -9.8355 -9.7534 -9.6817 -9.6032 3.2722 4.2326 4.9522 5.0645 5.6784 6.4715 7.3362 7.8152 8.1129 8.3397 8.7560 9.1253 9.2131 9.6381 10.9550 12.8500 13.2761 13.9924 15.3295 22.4119 23.4329 23.8280 24.1817 24.4278 25.0477 25.2737 25.9768 26.1806 26.4128 26.9297 27.0387 27.5539 27.7925 28.0305 28.5659 28.7993 29.1173 29.3238 30.1220 30.8430 31.1651 31.3768 31.7119 32.1000 32.2329 32.4738 32.9930 33.0289 33.2539 33.7086 34.0640 34.2127 34.6383 35.0204 35.4422 35.7474 36.7511 37.4708 37.8042 38.1035 39.1482 39.9333 40.5557 42.3707 43.2238 45.5020 46.5461 46.8678 47.6853 48.0549 48.2369 48.3231 48.3933 48.5972 48.8239 48.8532 48.9239 49.0617 49.2310 49.2795 49.4117 49.4852 49.5317 49.5805 49.8451 50.0590 50.3044 50.5468 52.2036 52.3249 53.7101 53.9657 54.3288 55.1238 56.5479 56.8896 63.3509 65.9537 66.9940 67.6586 67.9686 68.4196 68.5260 69.4327 69.6587 71.8678 73.1838 73.9738 74.2071 74.4416 74.9247 75.0215 84.8173 87.3154 89.1631 89.3445 270.9634 687.9990 691.1871 693.1263 693.3527 694.9229 696.2526 890.4322 891.0387 898.8180 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 0.679184 -0.422966 -0.416433 -0.414485 -0.756267 0.473819 0.442570 0.455625 0.453926 -0.932056 0.453560 -0.924052 0.451767 0.448945 0.446525 -0.947771 0.445286 -0.938353 0.459652 -0.915260 0.456786 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 4.3208 9.4230 9.4164 9.4145 8.7563 0.5262 0.5574 0.5444 0.5461 8.9321 0.5464 8.9241 0.5482 0.5511 0.5535 8.9478 0.5547 8.9384 0.5403 8.9153 0.5432 5.0000 9.0000 9.0000 9.0000 8.0000 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 0.6792 -0.4230 -0.4164 -0.4145 -0.7563 0.4738 0.4426 0.4556 0.4539 -0.9321 0.4536 -0.9241 0.4518 0.4489 0.4465 -0.9478 0.4453 -0.9384 0.4597 -0.9153 0.4568 3.6932 0.9804 0.9813 0.9791 1.8950 0.7544 0.8305 0.8152 0.8227 1.6058 0.8045 1.6105 0.8000 0.8266 0.8293 1.5256 0.7866 1.6040 0.8077 1.6221 0.7753 3.6932 0.9804 0.9813 0.9791 1.8950 0.7544 0.8305 0.8152 0.8227 1.6058 0.8045 1.6105 0.8000 0.8266 0.8293 1.5256 0.7866 1.6040 0.8077 1.6221 0.7753 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8766 0.8949 0.9474 0.8907 0.7472 0.1071 0.1057 0.1389 0.6921 0.7070 0.1590 0.6626 0.7344 0.6758 0.1508 0.7498 0.6788 0.1517 0.7903 0.7001 0.7773 0 1 0 2 0 3 0 4 4 5 4 7 4 18 6 11 6 17 7 15 8 17 8 19 9 10 9 13 9 14 11 12 11 14 13 19 15 16 17 18 19 20 -0.007752505 -781.207078724295 15.12334 -14.69882 0.42452 -3.15462 2.31950 -0.83512 5.91157 -5.64354 0.26803 0.97441 2.47676 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 B F F F O H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.4328,.2352,-.3167;-1.2723,-1.0959,-.7812;-.6845,1.0917,-1.1429;-2.7934,.5576,-.4351;-.9464,.3894,1.0396;-1.4443,-.1486,1.664;2.1402,.1656,.5495;-1.0356,2.151,1.7016;2.0012,-1.8253,1.2151;1.3656,-2.1594,-1.6522;.4466,-1.8867,-1.5418;2.3104,.4345,-1.2893;1.4813,.9196,-1.364;1.6251,-2.4663,-.7577;2.051,-.4876,-1.4958;-1.1045,3.0807,1.971;-1.2557,3.5445,1.1439;1.8533,-.0817,1.4496;.8928,.0698,1.4199;2.0807,-2.7682,.9483;3.0288,-2.9207,.8918; 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 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 648.2544954623 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 2.140e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.020 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.4328,.2352,-.3167;-1.2723,-1.0959,-.7812;-.6845,1.0917,-1.1429;-2.7934,.5576,-.4351;-.9464,.3894,1.0396;-1.4443,-.1486,1.664;2.1402,.1656,.5495;-1.0356,2.151,1.7016;2.0012,-1.8253,1.2151;1.3656,-2.1594,-1.6522;.4466,-1.8867,-1.5418;2.3104,.4345,-1.2893;1.4813,.9196,-1.364;1.6251,-2.4663,-.7577;2.051,-.4876,-1.4958;-1.1045,3.0807,1.971;-1.2557,3.5445,1.1439;1.8533,-.0817,1.4496;.8928,.0698,1.4199;2.0807,-2.7682,.9483;3.0288,-2.9207,.8918; 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 1500 GEPOL Volume 1040.8191 GEPOL Surface-area 767.5921 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -781.27130561 648.25449546 -1429.52580107 -2389.72650423 960.20070316 -0.11724585 -1557.83277867 776.56147306 2.00606498 45.999968794761 45.999968794761 91.999937589523 -49.195673315807 -4.179639366433 -53.375312682240 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.3233 -681.2965 -681.1189 -529.9702 -529.9473 -529.9281 -529.8955 -529.8285 -529.5849 -191.6158 -35.2058 -33.9529 -33.8266 -30.2641 -29.8947 -29.8745 -29.7267 -29.5062 -29.3952 -16.9836 -15.8692 -15.7272 -15.6481 -15.5733 -15.5026 -15.4159 -14.8144 -14.6846 -13.0634 -12.7858 -12.6590 -12.3845 -12.3060 -12.1085 -12.0574 -11.9479 -11.6256 -11.5440 -11.1438 -10.7276 -9.9268 -9.8746 -9.8365 -9.7504 -9.6797 -9.6077 3.2714 4.2259 4.9396 5.0580 5.6687 6.4696 7.3332 7.8205 8.0888 8.3303 8.7570 9.1345 9.2156 9.6400 10.9521 12.8409 13.2704 13.9850 15.3143 22.4059 23.4227 23.8165 24.1810 24.4346 25.0433 25.2662 25.9736 26.1846 26.4253 26.9089 27.0268 27.5532 27.7992 28.0340 28.5695 28.8163 29.1153 29.3044 30.1156 30.8328 31.1740 31.3687 31.7155 32.0982 32.2344 32.4698 33.0025 33.0182 33.2626 33.6954 34.0784 34.2109 34.6219 35.0098 35.4434 35.7478 36.7507 37.4615 37.8092 38.0595 39.1267 39.9223 40.5380 42.2953 43.2008 45.4976 46.5385 46.8555 47.6813 48.0475 48.2308 48.3261 48.3857 48.6044 48.8225 48.8529 48.9216 49.0609 49.2348 49.2846 49.4027 49.4740 49.5221 49.5634 49.8301 50.0694 50.3020 50.5299 52.1920 52.3067 53.6836 53.9793 54.3117 55.1168 56.5832 56.8829 63.3321 65.9468 66.9833 67.6287 67.9375 68.3947 68.5370 69.4530 69.6713 71.8538 73.1927 73.9378 74.1790 74.4321 74.9170 75.0384 84.7909 87.2859 89.1473 89.3264 270.9270 687.9835 691.1776 693.1310 693.3590 694.9284 696.2724 890.4167 891.0340 898.8046 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 0.680273 -0.423249 -0.417428 -0.414499 -0.756605 0.473969 0.442788 0.456031 0.454070 -0.931771 0.453313 -0.923331 0.451638 0.449087 0.446721 -0.948556 0.445212 -0.938560 0.459698 -0.915540 0.456741 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 4.3197 9.4232 9.4174 9.4145 8.7566 0.5260 0.5572 0.5440 0.5459 8.9318 0.5467 8.9233 0.5484 0.5509 0.5533 8.9486 0.5548 8.9386 0.5403 8.9155 0.5433 5.0000 9.0000 9.0000 9.0000 8.0000 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 0.6803 -0.4232 -0.4174 -0.4145 -0.7566 0.4740 0.4428 0.4560 0.4541 -0.9318 0.4533 -0.9233 0.4516 0.4491 0.4467 -0.9486 0.4452 -0.9386 0.4597 -0.9155 0.4567 3.6920 0.9798 0.9799 0.9792 1.8947 0.7543 0.8303 0.8148 0.8226 1.6061 0.8044 1.6115 0.7997 0.8265 0.8290 1.5244 0.7867 1.6040 0.8077 1.6218 0.7753 3.6920 0.9798 0.9799 0.9792 1.8947 0.7543 0.8303 0.8148 0.8226 1.6061 0.8044 1.6115 0.7997 0.8265 0.8290 1.5244 0.7867 1.6040 0.8077 1.6218 0.7753 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8770 0.8947 0.9474 0.8894 0.7471 0.1078 0.1059 0.1392 0.6916 0.7058 0.1597 0.6618 0.7353 0.6753 0.1507 0.7509 0.6787 0.1522 0.7903 0.6999 0.7773 0 1 0 2 0 3 0 4 4 5 4 7 4 18 6 11 6 17 7 15 8 17 8 19 9 10 9 13 9 14 11 12 11 14 13 19 15 16 17 18 19 20 -0.007745091 -781.207183672741 15.15066 -14.72672 0.42394 -3.11750 2.29378 -0.82371 5.88557 -5.63057 0.25500 0.96086 2.44232 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 B F F F O H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.4437,.2243,-.3087;-1.2802,-1.1076,-.7707;-.7011,1.083,-1.1411;-2.8059,.5412,-.4223;-.9513,.3844,1.0455;-1.4436,-.1492,1.6774;2.1338,.1684,.5464;-1.0427,2.1479,1.6771;1.9922,-1.8173,1.2096;1.3774,-2.1538,-1.6606;.4559,-1.8891,-1.5526;2.3282,.4373,-1.2859;1.5034,.9264,-1.3807;1.6324,-2.458,-.7637;2.0645,-.4836,-1.494;-1.1011,3.0735,1.9729;-1.2264,3.5674,1.1554;1.8488,-.081,1.4468;.888,.0719,1.4183;2.0653,-2.7616,.9424;3.014,-2.9253,.9063; 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 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 647.7684980867 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 2.148e-02 Time for diagonalization 0.014 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 0.027 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;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.4437,.2243,-.3087;-1.2802,-1.1076,-.7707;-.7011,1.083,-1.1411;-2.8059,.5412,-.4223;-.9513,.3844,1.0455;-1.4436,-.1492,1.6774;2.1338,.1684,.5464;-1.0427,2.1479,1.6771;1.9922,-1.8173,1.2096;1.3774,-2.1538,-1.6606;.4559,-1.8891,-1.5526;2.3282,.4373,-1.2859;1.5034,.9264,-1.3807;1.6324,-2.458,-.7637;2.0645,-.4836,-1.494;-1.1011,3.0735,1.9729;-1.2264,3.5674,1.1554;1.8488,-.081,1.4468;.888,.0719,1.4183;2.0653,-2.7616,.9424;3.014,-2.9253,.9063; 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 1504 GEPOL Volume 1041.5798 GEPOL Surface-area 768.1647 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -781.27105827 647.76849809 -1429.03955635 -2388.80210141 959.76254505 -0.11767896 -1557.81491944 776.54386117 2.00608748 45.999977888515 45.999977888515 91.999955777030 -49.193334570781 -4.179387391589 -53.372721962370 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.3054 -681.2868 -681.1200 -529.9732 -529.9511 -529.9469 -529.9020 -529.8329 -529.5993 -191.6195 -35.1864 -33.9289 -33.8213 -30.2680 -29.8961 -29.8734 -29.7183 -29.4858 -29.3879 -16.9771 -15.8586 -15.7113 -15.6341 -15.5661 -15.4966 -15.4005 -14.7998 -14.6708 -13.0568 -12.8014 -12.6411 -12.3748 -12.3131 -12.1198 -12.0451 -11.9353 -11.6107 -11.5445 -11.1379 -10.7235 -9.9225 -9.8822 -9.8400 -9.7536 -9.6815 -9.6026 3.2614 4.2200 4.9070 5.0513 5.6421 6.4615 7.3160 7.8241 8.0530 8.3000 8.7526 9.1597 9.2215 9.6396 10.9543 12.8232 13.2722 13.9702 15.2980 22.3928 23.4066 23.7974 24.1780 24.4471 25.0298 25.2633 25.9689 26.1892 26.4436 26.8936 27.0109 27.5564 27.7919 28.0341 28.5757 28.8348 29.0931 29.2829 30.0987 30.8000 31.1805 31.3598 31.7217 32.1006 32.2397 32.4679 32.9801 33.0243 33.2793 33.6636 34.1159 34.2458 34.5796 34.9856 35.4411 35.7477 36.7536 37.4454 37.8059 37.9708 39.1095 39.9224 40.5228 42.0994 43.1692 45.4933 46.5155 46.8401 47.6827 48.0324 48.2231 48.3307 48.3715 48.6345 48.8201 48.8485 48.9162 49.0569 49.2385 49.2953 49.3830 49.4602 49.5075 49.5449 49.8049 50.0824 50.2915 50.4872 52.1478 52.2812 53.6212 53.9971 54.2792 55.0981 56.6412 56.8903 63.2990 65.9593 66.9856 67.5713 67.8694 68.4039 68.5498 69.4702 69.6556 71.8350 73.1896 73.9103 74.1450 74.4390 74.8901 75.0436 84.7365 87.2502 89.1129 89.3018 270.8675 687.9305 691.2021 693.1416 693.3883 694.9304 696.3101 890.3980 891.0249 898.7962 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 0.681964 -0.423698 -0.419414 -0.414429 -0.757418 0.474207 0.443050 0.456867 0.454306 -0.931119 0.452798 -0.921659 0.451360 0.449430 0.447128 -0.949877 0.444729 -0.938768 0.459902 -0.915986 0.456627 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 4.3180 9.4237 9.4194 9.4144 8.7574 0.5258 0.5570 0.5431 0.5457 8.9311 0.5472 8.9217 0.5486 0.5506 0.5529 8.9499 0.5553 8.9388 0.5401 8.9160 0.5434 5.0000 9.0000 9.0000 9.0000 8.0000 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 0.6820 -0.4237 -0.4194 -0.4144 -0.7574 0.4742 0.4430 0.4569 0.4543 -0.9311 0.4528 -0.9217 0.4514 0.4494 0.4471 -0.9499 0.4447 -0.9388 0.4599 -0.9160 0.4566 3.6902 0.9788 0.9766 0.9796 1.8939 0.7542 0.8301 0.8141 0.8223 1.6069 0.8042 1.6135 0.7985 0.8262 0.8285 1.5225 0.7871 1.6043 0.8075 1.6215 0.7755 3.6902 0.9788 0.9766 0.9796 1.8939 0.7542 0.8301 0.8141 0.8223 1.6069 0.8042 1.6135 0.7985 0.8262 0.8285 1.5225 0.7871 1.6043 0.8075 1.6215 0.7755 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.8783 0.8951 0.9477 0.8865 0.7468 0.1092 0.1064 0.1399 0.6907 0.7032 0.1611 0.6601 0.7375 0.6742 0.1508 0.7538 0.6782 0.1531 0.7907 0.6993 0.7774 0 1 0 2 0 3 0 4 4 5 4 7 4 18 6 11 6 17 7 15 8 17 8 19 9 10 9 13 9 14 11 12 11 14 13 19 15 16 17 18 19 20 -0.007729369 -781.207211844080 15.25617 -14.79717 0.45900 -3.00553 2.21198 -0.79355 5.81344 -5.57560 0.23784 0.94708 2.40729 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 B F F F O H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.4457,.2221,-.307;-1.2804,-1.11,-.7675;-.7045,1.0805,-1.1404;-2.8082,.5375,-.42;-.9528,.3852,1.0465;-1.4442,-.1479,1.6798;2.1338,.1695,.546;-1.0413,2.1477,1.6811;1.9873,-1.8167,1.2092;1.3805,-2.1519,-1.6615;.4588,-1.8869,-1.5555;2.3318,.4378,-1.2853;1.5084,.9287,-1.3817;1.6332,-2.4578,-.7642;2.0674,-.4823,-1.4959;-1.0956,3.0746,1.9705;-1.2253,3.5626,1.1523;1.8472,-.0808,1.4458;.8864,.0724,1.4164;2.0615,-2.7612,.9427;3.0097,-2.924,.9066; 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 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 647.7768346740 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 2.149e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 sec Total time needed 0.029 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;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.4457,.2221,-.307;-1.2804,-1.11,-.7675;-.7045,1.0805,-1.1404;-2.8082,.5375,-.42;-.9528,.3852,1.0465;-1.4442,-.1479,1.6798;2.1338,.1695,.546;-1.0413,2.1477,1.6811;1.9873,-1.8167,1.2092;1.3805,-2.1519,-1.6615;.4588,-1.8869,-1.5555;2.3318,.4378,-1.2853;1.5084,.9287,-1.3817;1.6332,-2.4578,-.7642;2.0674,-.4823,-1.4959;-1.0956,3.0746,1.9705;-1.2253,3.5626,1.1523;1.8472,-.0808,1.4458;.8864,.0724,1.4164;2.0615,-2.7612,.9427;3.0097,-2.924,.9066; 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 1503 GEPOL Volume 1041.6173 GEPOL Surface-area 768.3907 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -781.27100147 647.77683467 -1429.04783615 -2388.81520329 959.76736714 -0.11761398 -1557.81706926 776.54606778 2.00608455 45.999977958575 45.999977958575 91.999955917151 -49.193899033651 -4.179443375027 -53.373342408678 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.2803 -681.2780 -681.1226 -529.9640 -529.9563 -529.9434 -529.8992 -529.8307 -529.5846 -191.6142 -35.1823 -33.9206 -33.8209 -30.2679 -29.8965 -29.8741 -29.7219 -29.4930 -29.3893 -16.9731 -15.8559 -15.7128 -15.6349 -15.5689 -15.5000 -15.4108 -14.7989 -14.6667 -13.0558 -12.7996 -12.6346 -12.3700 -12.3106 -12.1183 -12.0454 -11.9340 -11.6040 -11.5419 -11.1339 -10.7228 -9.9211 -9.8824 -9.8384 -9.7520 -9.6795 -9.6043 3.2615 4.2250 4.9052 5.0583 5.6391 6.4646 7.3189 7.8254 8.0641 8.3004 8.7507 9.1635 9.2233 9.6389 10.9476 12.8274 13.2790 13.9729 15.3048 22.3925 23.4090 23.7995 24.1821 24.4482 25.0283 25.2628 25.9698 26.1911 26.4504 26.9002 27.0145 27.5611 27.7906 28.0253 28.5790 28.8319 29.1035 29.2879 30.0993 30.7916 31.1823 31.3562 31.7226 32.1024 32.2477 32.4719 32.9884 33.0260 33.2811 33.6623 34.1177 34.2437 34.5847 34.9836 35.4426 35.7516 36.7573 37.4519 37.8049 37.9930 39.1186 39.9292 40.5222 42.0562 43.1548 45.4981 46.5208 46.8468 47.6831 48.0367 48.2279 48.3299 48.3710 48.6289 48.8197 48.8477 48.9171 49.0578 49.2346 49.2906 49.3884 49.4654 49.5074 49.5493 49.8103 50.0800 50.2903 50.4751 52.1493 52.2812 53.6144 53.9911 54.2745 55.0949 56.6407 56.8920 63.3033 65.9684 67.0032 67.5742 67.8633 68.4390 68.5610 69.4717 69.6552 71.8419 73.2075 73.8989 74.1852 74.4613 74.8919 75.0532 84.7396 87.2599 89.1196 89.3067 270.8763 687.9296 691.2135 693.1388 693.3901 694.9272 696.3168 890.4171 891.0293 898.8100 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 0.681535 -0.423671 -0.419254 -0.414462 -0.757476 0.474208 0.443064 0.456613 0.454278 -0.930967 0.452777 -0.921449 0.451347 0.449456 0.447183 -0.949587 0.444678 -0.938830 0.459947 -0.915943 0.456551 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 4.3185 9.4237 9.4193 9.4145 8.7575 0.5258 0.5569 0.5434 0.5457 8.9310 0.5472 8.9214 0.5487 0.5505 0.5528 8.9496 0.5553 8.9388 0.5401 8.9159 0.5434 5.0000 9.0000 9.0000 9.0000 8.0000 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 0.6815 -0.4237 -0.4193 -0.4145 -0.7575 0.4742 0.4431 0.4566 0.4543 -0.9310 0.4528 -0.9214 0.4513 0.4495 0.4472 -0.9496 0.4447 -0.9388 0.4599 -0.9159 0.4566 3.6908 0.9788 0.9766 0.9796 1.8938 0.7542 0.8301 0.8143 0.8224 1.6071 0.8041 1.6138 0.7983 0.8262 0.8284 1.5227 0.7871 1.6042 0.8075 1.6215 0.7755 3.6908 0.9788 0.9766 0.9796 1.8938 0.7542 0.8301 0.8143 0.8224 1.6071 0.8041 1.6138 0.7983 0.8262 0.8284 1.5227 0.7871 1.6042 0.8075 1.6215 0.7755 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8786 0.8958 0.9476 0.8864 0.7468 0.1093 0.1065 0.1400 0.6906 0.7035 0.1612 0.6601 0.7377 0.6741 0.1509 0.7542 0.6781 0.1532 0.7907 0.6992 0.7775 0 1 0 2 0 3 0 4 4 5 4 7 4 18 6 11 6 17 7 15 8 17 8 19 9 10 9 13 9 14 11 12 11 14 13 19 15 16 17 18 19 20 -0.007728362 -781.207216003056 15.26794 -14.81357 0.45437 -2.98642 2.19216 -0.79426 5.79769 -5.56308 0.23461 0.94464 2.40107 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 B F F F O H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.4531,.2126,-.3007;-1.2846,-1.1201,-.7564;-.7153,1.0691,-1.137;-2.8165,.5248,-.4107;-.9576,.3833,1.0511;-1.4477,-.146,1.689;2.1318,.1734,.5422;-1.0286,2.147,1.6794;1.9734,-1.8115,1.208;1.391,-2.1449,-1.666;.4686,-1.8816,-1.5643;2.3439,.4412,-1.2855;1.5239,.9358,-1.3882;1.6396,-2.454,-.768;2.0793,-.4781,-1.4994;-1.0989,3.0701,1.9681;-1.2018,3.5594,1.1498;1.8418,-.0774,1.4411;.8812,.0759,1.4108;2.0457,-2.7565,.9422;2.992,-2.9236,.9124; 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 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 647.8059111194 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 2.150e-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 0.011 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;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.4531,.2126,-.3007;-1.2846,-1.1201,-.7564;-.7153,1.0691,-1.137;-2.8165,.5248,-.4107;-.9576,.3833,1.0511;-1.4477,-.146,1.689;2.1318,.1734,.5422;-1.0286,2.147,1.6794;1.9734,-1.8115,1.208;1.391,-2.1449,-1.666;.4686,-1.8816,-1.5643;2.3439,.4412,-1.2855;1.5239,.9358,-1.3882;1.6396,-2.454,-.768;2.0793,-.4781,-1.4994;-1.0989,3.0701,1.9681;-1.2018,3.5594,1.1498;1.8418,-.0774,1.4411;.8812,.0759,1.4108;2.0457,-2.7565,.9422;2.992,-2.9236,.9124; 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 1502 GEPOL Volume 1041.9010 GEPOL Surface-area 768.9003 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -781.27086009 647.80591112 -1429.07677121 -2388.88370530 959.80693409 -0.11768287 -1557.83033265 776.55947256 2.00606700 45.999980589338 45.999980589338 91.999961178677 -49.195914002973 -4.179621726468 -53.375535729442 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.2770 -681.2736 -681.1153 -529.9571 -529.9488 -529.9476 -529.9067 -529.8275 -529.5490 -191.5990 -35.1795 -33.9160 -33.8172 -30.2725 -29.8984 -29.8772 -29.7264 -29.5005 -29.3882 -16.9663 -15.8522 -15.7183 -15.6423 -15.5790 -15.5105 -15.4264 -14.7981 -14.6646 -13.0517 -12.8009 -12.6237 -12.3654 -12.3090 -12.1164 -12.0410 -11.9306 -11.5988 -11.5420 -11.1295 -10.7143 -9.9203 -9.8870 -9.8373 -9.7542 -9.6794 -9.5918 3.2593 4.2399 4.8956 5.0752 5.6265 6.4715 7.3149 7.8228 8.0895 8.2930 8.7504 9.1960 9.2332 9.6343 10.9390 12.8383 13.2990 13.9779 15.3278 22.3927 23.4118 23.8014 24.1871 24.4542 25.0251 25.2597 25.9677 26.1908 26.4576 26.9351 27.0244 27.5663 27.7716 27.9995 28.5940 28.8267 29.1099 29.2890 30.0940 30.7650 31.1842 31.3497 31.7330 32.1048 32.2658 32.4821 32.9913 33.0386 33.2899 33.6390 34.1267 34.2689 34.5773 34.9691 35.4444 35.7708 36.7664 37.4575 37.7998 38.0017 39.1286 39.9622 40.5148 41.9136 43.1173 45.5188 46.5296 46.8639 47.6899 48.0425 48.2381 48.3286 48.3677 48.6362 48.8167 48.8427 48.9128 49.0554 49.2288 49.2883 49.4008 49.4732 49.5072 49.5597 49.8181 50.0653 50.2970 50.4468 52.1518 52.2760 53.5884 53.9747 54.2564 55.0888 56.6651 56.9006 63.3095 66.0179 67.0457 67.5801 67.8383 68.5258 68.5941 69.4658 69.6638 71.8599 73.2299 73.8975 74.2710 74.5336 74.8903 75.1225 84.7365 87.2902 89.1287 89.3272 270.8989 687.9103 691.2596 693.1322 693.4075 694.9251 696.3313 890.4416 891.0392 898.8375 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 0.680129 -0.423625 -0.418831 -0.414600 -0.757690 0.473967 0.443184 0.456543 0.454354 -0.930426 0.452632 -0.920622 0.451176 0.449643 0.447677 -0.949437 0.444619 -0.939347 0.460262 -0.916147 0.456539 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 4.3199 9.4236 9.4188 9.4146 8.7577 0.5260 0.5568 0.5435 0.5456 8.9304 0.5474 8.9206 0.5488 0.5504 0.5523 8.9494 0.5554 8.9393 0.5397 8.9161 0.5435 5.0000 9.0000 9.0000 9.0000 8.0000 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 0.6801 -0.4236 -0.4188 -0.4146 -0.7577 0.4740 0.4432 0.4565 0.4544 -0.9304 0.4526 -0.9206 0.4512 0.4496 0.4477 -0.9494 0.4446 -0.9393 0.4603 -0.9161 0.4565 3.6930 0.9785 0.9764 0.9794 1.8934 0.7545 0.8301 0.8147 0.8225 1.6077 0.8037 1.6147 0.7976 0.8261 0.8280 1.5231 0.7872 1.6039 0.8074 1.6215 0.7755 3.6930 0.9785 0.9764 0.9794 1.8934 0.7545 0.8301 0.8147 0.8225 1.6077 0.8037 1.6147 0.7976 0.8261 0.8280 1.5231 0.7872 1.6039 0.8074 1.6215 0.7755 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.8801 0.8985 0.9475 0.8853 0.7470 0.1093 0.1072 0.1403 0.6902 0.7039 0.1620 0.6593 0.7390 0.6734 0.1510 0.7561 0.6774 0.1538 0.7909 0.6981 0.7774 0 1 0 2 0 3 0 4 4 5 4 7 4 18 6 11 6 17 7 15 8 17 8 19 9 10 9 13 9 14 11 12 11 14 13 19 15 16 17 18 19 20 -0.007724939 -781.207243855374 15.35323 -14.84767 0.50556 -2.89698 2.11576 -0.78122 5.73489 -5.51649 0.21841 0.95582 2.42950 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 B F F F O H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.4627,.1991,-.2921;-1.2887,-1.1344,-.7418;-.7323,1.055,-1.134;-2.8281,.5043,-.3971;-.9628,.3794,1.0572;-1.4497,-.1459,1.7012;2.1287,.1782,.5383;-1.032,2.1433,1.6779;1.9558,-1.8044,1.2039;1.4048,-2.1357,-1.673;.4807,-1.8754,-1.5793;2.3608,.4457,-1.2838;1.5468,.9474,-1.4004;1.6454,-2.4464,-.7727;2.0933,-.4722,-1.5005;-1.0872,3.0678,1.9642;-1.1689,3.5604,1.1463;1.8345,-.0733,1.4358;.8741,.0812,1.4039;2.0256,-2.7504,.9395;2.9709,-2.9251,.9248; 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 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 647.7002810233 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 2.154e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.020 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;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.4627,.1991,-.2921;-1.2887,-1.1344,-.7418;-.7323,1.055,-1.134;-2.8281,.5043,-.3971;-.9628,.3794,1.0572;-1.4497,-.1459,1.7012;2.1287,.1782,.5383;-1.032,2.1433,1.6779;1.9558,-1.8044,1.2039;1.4048,-2.1357,-1.673;.4807,-1.8754,-1.5793;2.3608,.4457,-1.2838;1.5468,.9474,-1.4004;1.6454,-2.4464,-.7727;2.0933,-.4722,-1.5005;-1.0872,3.0678,1.9642;-1.1689,3.5604,1.1463;1.8345,-.0733,1.4358;.8741,.0812,1.4039;2.0256,-2.7504,.9395;2.9709,-2.9251,.9248; 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 1503 GEPOL Volume 1042.2609 GEPOL Surface-area 769.5419 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -781.27062726 647.70028102 -1428.97090828 -2388.70704372 959.73613544 -0.11793876 -1557.83493736 776.56431010 2.00606043 45.999986665377 45.999986665377 91.999973330754 -49.196538991034 -4.179667529481 -53.376206520515 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.2647 -681.2624 -681.1097 -529.9582 -529.9564 -529.9449 -529.9131 -529.8224 -529.5490 -191.5872 -35.1716 -33.9052 -33.8108 -30.2747 -29.8983 -29.8767 -29.7257 -29.4999 -29.3828 -16.9575 -15.8475 -15.7162 -15.6456 -15.5852 -15.5170 -15.4364 -14.7928 -14.6585 -13.0465 -12.8049 -12.6076 -12.3593 -12.3052 -12.1165 -12.0340 -11.9234 -11.5894 -11.5393 -11.1220 -10.7060 -9.9187 -9.8910 -9.8353 -9.7516 -9.6785 -9.5930 3.2533 4.2432 4.8712 5.0827 5.6050 6.4756 7.3113 7.8241 8.0868 8.2749 8.7486 9.2175 9.2516 9.6336 10.9271 12.8453 13.3159 13.9751 15.3439 22.3929 23.4114 23.8005 24.1943 24.4623 25.0172 25.2550 25.9577 26.1901 26.4795 26.9275 27.0155 27.5696 27.7468 27.9732 28.5880 28.8146 29.1084 29.2862 30.0854 30.7329 31.1966 31.3336 31.7454 32.1047 32.2850 32.4926 32.9879 33.0504 33.3043 33.6152 34.1380 34.2726 34.5699 34.9529 35.4509 35.7963 36.7758 37.4639 37.7961 37.9994 39.1332 39.9673 40.4933 41.6807 43.0562 45.5380 46.5292 46.8771 47.6882 48.0486 48.2502 48.3259 48.3624 48.6462 48.8129 48.8397 48.9075 49.0566 49.2224 49.2871 49.4110 49.4711 49.5053 49.5679 49.8168 50.0703 50.2945 50.4055 52.1208 52.2734 53.5533 53.9784 54.2304 55.0761 56.6994 56.9085 63.3043 66.0524 67.0902 67.5766 67.8027 68.5523 68.6149 69.4357 69.7097 71.8667 73.2521 73.8965 74.3252 74.5602 74.8848 75.1613 84.7227 87.3028 89.1292 89.3361 270.9004 687.8729 691.2669 693.1284 693.4231 694.9337 696.3620 890.4676 891.0473 898.8617 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 0.679317 -0.423728 -0.418710 -0.414958 -0.758019 0.473837 0.443348 0.456700 0.454495 -0.929744 0.452455 -0.919617 0.451140 0.449945 0.448223 -0.949977 0.444651 -0.940087 0.460654 -0.916505 0.456579 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 4.3207 9.4237 9.4187 9.4150 8.7580 0.5262 0.5567 0.5433 0.5455 8.9297 0.5475 8.9196 0.5489 0.5501 0.5518 8.9500 0.5553 8.9401 0.5393 8.9165 0.5434 5.0000 9.0000 9.0000 9.0000 8.0000 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 0.6793 -0.4237 -0.4187 -0.4150 -0.7580 0.4738 0.4433 0.4567 0.4545 -0.9297 0.4525 -0.9196 0.4511 0.4499 0.4482 -0.9500 0.4447 -0.9401 0.4607 -0.9165 0.4566 3.6945 0.9779 0.9758 0.9790 1.8931 0.7546 0.8301 0.8148 0.8224 1.6086 0.8031 1.6158 0.7963 0.8258 0.8274 1.5224 0.7872 1.6034 0.8073 1.6213 0.7755 3.6945 0.9779 0.9758 0.9790 1.8931 0.7546 0.8301 0.8148 0.8224 1.6086 0.8031 1.6158 0.7963 0.8258 0.8274 1.5224 0.7872 1.6034 0.8073 1.6213 0.7755 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.8818 0.9016 0.9470 0.8834 0.7471 0.1098 0.1083 0.1408 0.6896 0.7034 0.1630 0.6582 0.7406 0.6724 0.1514 0.7585 0.6765 0.1545 0.7908 0.6968 0.7774 0 1 0 2 0 3 0 4 4 5 4 7 4 18 6 11 6 17 7 15 8 17 8 19 9 10 9 13 9 14 11 12 11 14 13 19 15 16 17 18 19 20 -0.007716764 -781.207241933291 15.44338 -14.91291 0.53047 -2.77036 2.00504 -0.76532 5.65406 -5.45327 0.20079 0.95259 2.42130 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 B F F F O H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.4754,.1792,-.2795;-1.2933,-1.1556,-.7206;-.7575,1.0351,-1.1305;-2.8444,.4727,-.3772;-.9697,.3718,1.0668;-1.4522,-.1487,1.7178;2.1239,.1859,.5342;-1.0323,2.1381,1.6776;1.9324,-1.7946,1.198;1.4244,-2.1215,-1.6831;.4978,-1.8655,-1.6037;2.3832,.4534,-1.2807;1.5781,.9656,-1.4128;1.6504,-2.4343,-.7792;2.11,-.4621,-1.5022;-1.0755,3.0661,1.958;-1.1135,3.56,1.1344;1.8228,-.0667,1.4293;.8624,.0902,1.3938;1.997,-2.7419,.9352;2.9411,-2.9287,.9433; 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 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 647.5181003248 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 2.163e-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 0.011 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;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.4754,.1792,-.2795;-1.2933,-1.1556,-.7206;-.7575,1.0351,-1.1305;-2.8444,.4727,-.3772;-.9697,.3718,1.0668;-1.4522,-.1487,1.7178;2.1239,.1859,.5342;-1.0323,2.1381,1.6776;1.9324,-1.7946,1.198;1.4244,-2.1215,-1.6831;.4978,-1.8655,-1.6037;2.3832,.4534,-1.2807;1.5781,.9656,-1.4128;1.6504,-2.4343,-.7792;2.11,-.4621,-1.5022;-1.0755,3.0661,1.958;-1.1135,3.56,1.1344;1.8228,-.0667,1.4293;.8624,.0902,1.3938;1.997,-2.7419,.9352;2.9411,-2.9287,.9433; 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 1501 GEPOL Volume 1043.1578 GEPOL Surface-area 770.9930 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -781.27029288 647.51810032 -1428.78839320 -2388.38952268 959.60112947 -0.11833341 -1557.82784758 776.55755470 2.00606876 45.999985505956 45.999985505956 91.999971011911 -49.195712155142 -4.179588109081 -53.375300264223 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.2488 -681.2465 -681.1009 -529.9638 -529.9620 -529.9416 -529.9222 -529.8131 -529.5678 -191.5756 -35.1592 -33.8915 -33.7983 -30.2759 -29.8964 -29.8734 -29.7167 -29.4884 -29.3716 -16.9452 -15.8413 -15.7074 -15.6485 -15.5890 -15.5148 -15.4338 -14.7818 -14.6494 -13.0410 -12.8092 -12.5856 -12.3525 -12.3008 -12.1155 -12.0225 -11.9140 -11.5779 -11.5331 -11.1106 -10.6946 -9.9175 -9.8951 -9.8335 -9.7502 -9.6766 -9.5900 3.2429 4.2361 4.8372 5.0786 5.5726 6.4842 7.3071 7.8225 8.0664 8.2486 8.7487 9.2290 9.2853 9.6301 10.8973 12.8540 13.3295 13.9656 15.3571 22.3927 23.4081 23.7962 24.1970 24.4656 25.0077 25.2462 25.9401 26.1850 26.4966 26.9020 26.9968 27.5728 27.7141 27.9428 28.5701 28.7906 29.1119 29.2814 30.0763 30.7039 31.2155 31.3093 31.7689 32.1003 32.3078 32.5013 32.9826 33.0698 33.3318 33.5833 34.1417 34.2568 34.5539 34.9317 35.4653 35.8418 36.7867 37.4630 37.7943 37.9805 39.1283 39.9488 40.4432 41.3663 42.9434 45.5577 46.5225 46.8889 47.6762 48.0493 48.2663 48.3152 48.3609 48.6612 48.8084 48.8415 48.8998 49.0605 49.2242 49.2939 49.4210 49.4658 49.5022 49.5709 49.8037 50.0784 50.2976 50.3573 52.0799 52.2667 53.5096 53.9794 54.1986 55.0669 56.7310 56.9070 63.2848 66.0891 67.1216 67.5845 67.7694 68.4831 68.6162 69.4008 69.7933 71.8622 73.2509 73.8943 74.3356 74.5672 74.8756 75.2173 84.6936 87.3000 89.1274 89.3331 270.8854 687.8232 691.2252 693.1267 693.4342 694.9408 696.4095 890.4953 891.0557 898.8809 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 0.678664 -0.424055 -0.418437 -0.415725 -0.758695 0.473822 0.443474 0.456738 0.454642 -0.928669 0.452326 -0.918488 0.451132 0.450335 0.448881 -0.950349 0.444685 -0.941271 0.461254 -0.916847 0.456583 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 4.3213 9.4241 9.4184 9.4157 8.7587 0.5262 0.5565 0.5433 0.5454 8.9287 0.5477 8.9185 0.5489 0.5497 0.5511 8.9503 0.5553 8.9413 0.5387 8.9168 0.5434 5.0000 9.0000 9.0000 9.0000 8.0000 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 0.6787 -0.4241 -0.4184 -0.4157 -0.7587 0.4738 0.4435 0.4567 0.4546 -0.9287 0.4523 -0.9185 0.4511 0.4503 0.4489 -0.9503 0.4447 -0.9413 0.4613 -0.9168 0.4566 3.6960 0.9768 0.9753 0.9781 1.8926 0.7547 0.8301 0.8147 0.8224 1.6101 0.8022 1.6169 0.7946 0.8255 0.8268 1.5218 0.7873 1.6023 0.8071 1.6210 0.7755 3.6960 0.9768 0.9753 0.9781 1.8926 0.7547 0.8301 0.8147 0.8224 1.6101 0.8022 1.6169 0.7946 0.8255 0.8268 1.5218 0.7873 1.6023 0.8071 1.6210 0.7755 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.8839 0.9059 0.9460 0.8807 0.7471 0.1100 0.1101 0.1413 0.6890 0.7030 0.1641 0.6569 0.7429 0.6712 0.1519 0.7615 0.6751 0.1553 0.7907 0.6946 0.7774 0 1 0 2 0 3 0 4 4 5 4 7 4 18 6 11 6 17 7 15 8 17 8 19 9 10 9 13 9 14 11 12 11 14 13 19 15 16 17 18 19 20 -0.007706451 -781.207213030066 15.57922 -14.99627 0.58295 -2.58380 1.83927 -0.74453 5.53559 -5.36066 0.17494 0.96164 2.44430 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 B F F F O H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.4724,.1816,-.281;-1.2924,-1.1528,-.7245;-.7532,1.0383,-1.1301;-2.841,.477,-.3795;-.968,.3698,1.0663;-1.4519,-.1523,1.7144;2.1232,.1849,.5358;-1.029,2.139,1.6755;1.9371,-1.7961,1.1997;1.4212,-2.1224,-1.6824;.495,-1.8664,-1.6016;2.3772,.4544,-1.2811;1.5694,.9625,-1.4073;1.6494,-2.4333,-.7791;2.1065,-.4625,-1.4991;-1.0712,3.068,1.9561;-1.1223,3.5582,1.1326;1.8236,-.0665,1.4315;.8629,.0894,1.3963;2.0007,-2.743,.9357;2.9448,-2.9293,.9406; 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 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 647.6468228375 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 2.161e-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 0.028 sec Total time needed 0.035 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;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.4724,.1816,-.281;-1.2924,-1.1528,-.7245;-.7532,1.0383,-1.1301;-2.841,.477,-.3795;-.968,.3698,1.0663;-1.4519,-.1523,1.7144;2.1232,.1849,.5358;-1.029,2.139,1.6755;1.9371,-1.7961,1.1997;1.4212,-2.1224,-1.6824;.495,-1.8664,-1.6016;2.3772,.4544,-1.2811;1.5694,.9625,-1.4073;1.6494,-2.4333,-.7791;2.1065,-.4625,-1.4991;-1.0712,3.068,1.9561;-1.1223,3.5582,1.1326;1.8236,-.0665,1.4315;.8629,.0894,1.3963;2.0007,-2.743,.9357;2.9448,-2.9293,.9406; 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 1502 GEPOL Volume 1042.9607 GEPOL Surface-area 770.5681 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -781.27037332 647.64682284 -1428.91719616 -2388.62664017 959.70944401 -0.11826120 -1557.82884531 776.55847199 2.00606767 45.999987399351 45.999987399351 91.999974798701 -49.195968763279 -4.179599047516 -53.375567810795 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.2485 -681.2462 -681.1012 -529.9585 -529.9578 -529.9467 -529.9202 -529.8133 -529.5605 -191.5798 -35.1608 -33.8944 -33.7981 -30.2776 -29.8997 -29.8767 -29.7200 -29.4935 -29.3758 -16.9479 -15.8458 -15.7073 -15.6515 -15.5900 -15.5134 -15.4293 -14.7826 -14.6516 -13.0441 -12.8068 -12.5895 -12.3548 -12.3030 -12.1146 -12.0262 -11.9181 -11.5804 -11.5336 -11.1117 -10.6987 -9.9170 -9.8938 -9.8351 -9.7524 -9.6778 -9.5910 3.2448 4.2374 4.8464 5.0818 5.5817 6.4869 7.3107 7.8224 8.0616 8.2619 8.7525 9.2240 9.2829 9.6298 10.9036 12.8539 13.3244 13.9662 15.3551 22.3945 23.4095 23.7979 24.1961 24.4607 25.0089 25.2525 25.9495 26.1890 26.4966 26.9117 26.9995 27.5731 27.7195 27.9529 28.5792 28.7934 29.1170 29.2808 30.0783 30.7165 31.2084 31.3096 31.7698 32.0988 32.3010 32.4990 32.9834 33.0684 33.3314 33.5892 34.1394 34.2585 34.5572 34.9368 35.4654 35.8400 36.7857 37.4626 37.7973 37.9809 39.1268 39.9506 40.4617 41.4546 42.9669 45.5566 46.5253 46.8865 47.6794 48.0419 48.2634 48.3134 48.3604 48.6582 48.8098 48.8406 48.8988 49.0576 49.2262 49.2946 49.4181 49.4672 49.5006 49.5691 49.7987 50.0776 50.2978 50.3690 52.0839 52.2655 53.5204 53.9823 54.2106 55.0733 56.7329 56.9052 63.2855 66.0881 67.1074 67.5986 67.7907 68.4971 68.6136 69.4161 69.7879 71.8620 73.2419 73.9293 74.3035 74.5490 74.8700 75.2161 84.6954 87.2978 89.1311 89.3286 270.8831 687.8373 691.2281 693.1365 693.4276 694.9407 696.3985 890.4938 891.0568 898.8813 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 0.678830 -0.424010 -0.418266 -0.415708 -0.758746 0.473920 0.443326 0.456697 0.454535 -0.928717 0.452388 -0.918760 0.451055 0.450257 0.448738 -0.950006 0.444531 -0.941229 0.461263 -0.916652 0.456555 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 4.3212 9.4240 9.4183 9.4157 8.7587 0.5261 0.5567 0.5433 0.5455 8.9287 0.5476 8.9188 0.5489 0.5497 0.5513 8.9500 0.5555 8.9412 0.5387 8.9167 0.5434 5.0000 9.0000 9.0000 9.0000 8.0000 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 0.6788 -0.4240 -0.4183 -0.4157 -0.7587 0.4739 0.4433 0.4567 0.4545 -0.9287 0.4524 -0.9188 0.4511 0.4503 0.4487 -0.9500 0.4445 -0.9412 0.4613 -0.9167 0.4566 3.6957 0.9769 0.9758 0.9781 1.8926 0.7546 0.8302 0.8146 0.8224 1.6100 0.8023 1.6165 0.7951 0.8256 0.8270 1.5222 0.7874 1.6023 0.8071 1.6212 0.7755 3.6957 0.9769 0.9758 0.9781 1.8926 0.7546 0.8302 0.8146 0.8224 1.6100 0.8023 1.6165 0.7951 0.8256 0.8270 1.5222 0.7874 1.6023 0.8071 1.6212 0.7755 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.8836 0.9053 0.9461 0.8809 0.7471 0.1097 0.1101 0.1411 0.6893 0.7032 0.1638 0.6574 0.7426 0.6715 0.1519 0.7609 0.6753 0.1551 0.7908 0.6946 0.7774 0 1 0 2 0 3 0 4 4 5 4 7 4 18 6 11 6 17 7 15 8 17 8 19 9 10 9 13 9 14 11 12 11 14 13 19 15 16 17 18 19 20 -0.007711851 -781.207232810926 15.54881 -14.98344 0.56536 -2.61412 1.85804 -0.75608 5.55274 -5.37066 0.18207 0.96148 2.44388 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 B F F F O H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.4724,.1816,-.281;-1.2924,-1.1528,-.7245;-.7532,1.0383,-1.1301;-2.841,.477,-.3795;-.968,.3698,1.0663;-1.4519,-.1523,1.7144;2.1232,.1849,.5358;-1.029,2.139,1.6755;1.9371,-1.7961,1.1997;1.4212,-2.1224,-1.6824;.495,-1.8664,-1.6016;2.3772,.4544,-1.2811;1.5694,.9625,-1.4073;1.6494,-2.4333,-.7791;2.1065,-.4625,-1.4991;-1.0712,3.068,1.9561;-1.1223,3.5582,1.1326;1.8236,-.0665,1.4315;.8629,.0894,1.3963;2.0007,-2.743,.9357;2.9448,-2.9293,.9406; 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 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 647.6468228375 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 2.161e-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 0.013 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;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.4724,.1816,-.281;-1.2924,-1.1528,-.7245;-.7532,1.0383,-1.1301;-2.841,.477,-.3795;-.968,.3698,1.0663;-1.4519,-.1523,1.7144;2.1232,.1849,.5358;-1.029,2.139,1.6755;1.9371,-1.7961,1.1997;1.4212,-2.1224,-1.6824;.495,-1.8664,-1.6016;2.3772,.4544,-1.2811;1.5694,.9625,-1.4073;1.6494,-2.4333,-.7791;2.1065,-.4625,-1.4991;-1.0712,3.068,1.9561;-1.1223,3.5582,1.1326;1.8236,-.0665,1.4315;.8629,.0894,1.3963;2.0007,-2.743,.9357;2.9448,-2.9293,.9406; 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 1502 GEPOL Volume 1042.9607 GEPOL Surface-area 770.5681 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -781.27036584 647.64682284 -1428.91718868 -2388.62606961 959.70888093 -0.11826266 -1557.82829400 776.55792816 2.00606837 45.999987398415 45.999987398415 91.999974796830 -49.195953896643 -4.179598811674 -53.375552708317 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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