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 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:1.1974,.0869,1.343;1.1243,.6451,2.6063;.8876,1.0428,.3738;2.4641,-.4354,1.1008;.2148,-1.0464,1.3042;.1372,-1.5633,.4076;-.7668,-.7685,1.5412;.7596,-1.141,-3.7334;-2.062,2.51,2.8668;-2.1628,-.4112,1.7357;-2.1638,.5698,1.8075;-.2081,-2.3063,-.8321;-1.163,-2.1065,-.8898;-2.5339,-.6163,.8495;.1799,-1.8073,-1.5869;.6472,-.7363,-2.8678;1.4983,-.286,-2.6595;-1.971,2.304,1.9296;-1.0264,2.4001,1.7573;-1.5721,.8282,-2.3128;-1.2426,1.4163,-1.6263;-.783,.3198,-2.5877;2.9372,.5181,-2.1758;3.1165,.158,-1.3001;2.6425,1.4169,-2.0011;-2.7636,-1.1054,-.8345;-3.6124,-1.3668,-1.2037;-2.4238,-.3762,-1.4044; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 936.0593096959 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 1.944e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.016 sec Total time needed 0.030 sec 0 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" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:1.1974,.0869,1.343;1.1243,.6451,2.6063;.8876,1.0428,.3738;2.4641,-.4354,1.1008;.2148,-1.0464,1.3042;.1372,-1.5633,.4076;-.7668,-.7685,1.5412;.7596,-1.141,-3.7334;-2.062,2.51,2.8668;-2.1628,-.4112,1.7357;-2.1638,.5698,1.8075;-.2081,-2.3063,-.8321;-1.163,-2.1065,-.8898;-2.5339,-.6163,.8495;.1799,-1.8073,-1.5869;.6472,-.7363,-2.8678;1.4983,-.286,-2.6595;-1.971,2.304,1.9296;-1.0264,2.4001,1.7573;-1.5721,.8282,-2.3128;-1.2426,1.4163,-1.6263;-.783,.3198,-2.5877;2.9372,.5181,-2.1758;3.1165,.158,-1.3001;2.6425,1.4169,-2.0011;-2.7636,-1.1054,-.8345;-3.6124,-1.3668,-1.2037;-2.4238,-.3762,-1.4044; 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 2005 GEPOL Volume 1283.7092 GEPOL Surface-area 967.7888 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31014143 936.05930970 -1870.36945113 -3160.30470054 1289.93524941 -0.07637549 -1862.84733176 928.53719032 2.00621725 55.999979601895 55.999979601895 111.999959203791 -59.254487805898 -5.081454851419 -64.335942657318 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.5816 -681.5496 -681.5470 -531.0182 -530.6170 -530.5809 -530.4802 -530.3550 -530.3338 -530.2788 -530.1964 -192.1327 -35.6228 -34.3316 -34.2520 -31.3605 -30.7551 -30.5946 -30.4915 -30.3064 -30.1226 -30.0128 -29.7430 -17.6261 -17.0461 -16.3990 -16.2848 -16.1988 -16.1664 -16.1069 -16.0516 -15.9704 -15.8391 -15.2260 -14.9386 -13.6431 -13.2277 -13.1032 -12.9578 -12.7654 -12.5825 -12.4633 -12.3753 -12.1477 -12.0689 -11.8599 -11.5815 -11.4604 -11.2838 -10.4098 -10.3771 -10.3610 -10.2461 -10.2159 -10.1605 -10.0707 2.7143 3.5129 3.9549 4.6572 4.9930 5.5914 5.9524 6.1570 6.5957 7.1611 7.6166 7.8663 8.2161 8.6244 8.8412 9.1118 9.4087 9.6729 10.1001 10.7402 11.4774 13.2066 14.2425 15.2465 22.1495 22.3916 22.8919 23.1195 23.2717 23.6299 24.0019 24.1421 24.4879 25.1030 25.3239 25.5286 25.7776 25.9264 26.4138 26.8227 26.9274 27.4703 27.6246 27.8223 28.4112 29.1934 29.5003 29.5845 30.0560 30.2088 30.6308 31.0649 31.2345 31.3388 31.5046 31.6928 31.7717 32.2823 32.4603 32.6700 33.2304 33.3252 33.6729 34.0088 34.2367 34.3058 34.7748 34.9702 35.6008 35.9016 36.3537 36.5498 36.9540 37.1934 37.6342 37.8272 37.8595 38.7479 39.4271 41.0500 42.0833 45.2027 45.9516 46.2517 46.8703 47.4888 47.7020 47.7350 47.7925 47.9012 48.0944 48.1987 48.2656 48.2976 48.3742 48.4290 48.4560 48.4759 48.6624 48.7618 48.7866 48.8720 48.9442 49.0480 49.1498 49.2007 49.7608 50.6165 51.3197 52.0742 52.1495 52.4507 52.8842 53.1153 54.0722 54.6786 54.9628 56.6080 57.6821 60.6277 64.9650 65.0364 67.2183 67.4492 67.9640 68.9460 69.4044 69.5414 69.7668 69.9496 71.0305 72.4888 72.6661 74.0578 74.4403 74.6372 75.1391 75.5668 76.0776 80.1285 82.7173 88.2858 88.9573 89.0921 270.3698 686.4175 688.3139 690.3037 693.1460 693.7959 695.6457 696.4059 699.0223 890.7397 891.8306 899.7894 -0.0000000 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.697557 -0.393332 -0.407487 -0.398644 -0.818627 0.520613 0.520214 0.474700 0.473239 -0.938509 0.469539 -0.930518 0.462797 0.469569 0.474001 -0.894052 0.477366 -0.870652 0.473938 -0.906970 0.459623 0.465856 -0.869184 0.472884 0.472915 -0.897747 0.471587 0.469322 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.3024 9.3933 9.4075 9.3986 8.8186 0.4794 0.4798 0.5253 0.5268 8.9385 0.5305 8.9305 0.5372 0.5304 0.5260 8.8941 0.5226 8.8707 0.5261 8.9070 0.5404 0.5341 8.8692 0.5271 0.5271 8.8977 0.5284 0.5307 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6976 -0.3933 -0.4075 -0.3986 -0.8186 0.5206 0.5202 0.4747 0.4732 -0.9385 0.4695 -0.9305 0.4628 0.4696 0.4740 -0.8941 0.4774 -0.8707 0.4739 -0.9070 0.4596 0.4659 -0.8692 0.4729 0.4729 -0.8977 0.4716 0.4693 3.6790 1.0049 0.9925 1.0004 1.8131 0.7506 0.7494 0.7597 0.7606 1.6313 0.8051 1.6415 0.8062 0.8035 0.7997 1.7023 0.7955 1.6848 0.7662 1.6403 0.7756 0.8047 1.6901 0.7701 0.7622 1.6888 0.7634 0.8039 3.6790 1.0049 0.9925 1.0004 1.8131 0.7506 0.7494 0.7597 0.7606 1.6313 0.8051 1.6415 0.8062 0.8035 0.7997 1.7023 0.7955 1.6848 0.7662 1.6403 0.7756 0.8047 1.6901 0.7701 0.7622 1.6888 0.7634 0.8039 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9673 0.9314 0.9477 0.7653 0.5023 0.4876 0.2441 0.2577 0.7577 0.7620 0.6535 0.6619 0.1502 0.6880 0.6543 0.1160 0.1387 0.1432 0.6354 0.1264 0.1580 0.7500 0.7706 0.6765 0.1626 0.7475 0.7600 0.7608 0.6378 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 9 10 9 13 10 17 11 12 11 14 12 25 13 25 14 15 15 16 15 21 16 22 17 18 19 20 19 21 19 27 22 23 22 24 25 26 25 27 -0.011447623 -934.228490523957 -14.55387 12.97069 -1.58318 -1.99287 3.05746 1.06460 -14.96512 12.46000 -2.50511 3.14888 8.00381 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 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:1.1991,.0883,1.3429;1.1252,.6518,2.6066;.8916,1.0438,.3729;2.4668,-.4335,1.1036;.2148,-1.0449,1.3028;.1374,-1.5661,.4079;-.7681,-.7699,1.5421;.7591,-1.1365,-3.7346;-2.0556,2.506,2.868;-2.1646,-.4129,1.7364;-2.1649,.569,1.8047;-.2086,-2.3069,-.835;-1.1632,-2.1077,-.8935;-2.5367,-.6194,.8509;.1786,-1.8054,-1.5887;.6457,-.7331,-2.868;1.498,-.2852,-2.6573;-1.9737,2.3026,1.9303;-1.034,2.4096,1.748;-1.5734,.8283,-2.3068;-1.2402,1.414,-1.6192;-.786,.3203,-2.5883;2.938,.5129,-2.1755;3.1152,.1537,-1.2993;2.6502,1.4157,-2.0025;-2.7642,-1.1076,-.8337;-3.6125,-1.3669,-1.2063;-2.4225,-.3767,-1.4011; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 935.8107683200 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 1.961e-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 0.026 sec 0 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" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:1.1991,.0883,1.3429;1.1252,.6518,2.6066;.8916,1.0438,.3729;2.4668,-.4335,1.1036;.2148,-1.0449,1.3028;.1374,-1.5661,.4079;-.7681,-.7699,1.5421;.7591,-1.1365,-3.7346;-2.0556,2.506,2.868;-2.1646,-.4129,1.7364;-2.1649,.569,1.8047;-.2086,-2.3069,-.835;-1.1632,-2.1077,-.8935;-2.5367,-.6194,.8509;.1786,-1.8054,-1.5887;.6457,-.7331,-2.868;1.498,-.2852,-2.6573;-1.9737,2.3026,1.9303;-1.034,2.4096,1.748;-1.5734,.8283,-2.3068;-1.2402,1.414,-1.6192;-.786,.3203,-2.5883;2.938,.5129,-2.1755;3.1152,.1537,-1.2993;2.6502,1.4157,-2.0025;-2.7642,-1.1076,-.8337;-3.6125,-1.3669,-1.2063;-2.4225,-.3767,-1.4011; 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 2004 GEPOL Volume 1283.9332 GEPOL Surface-area 968.3028 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31010358 935.81076832 -1870.12087190 -3159.81578420 1289.69491230 -0.07638252 -1862.83284735 928.52274377 2.00623287 55.999978446303 55.999978446303 111.999956892605 -59.252848037697 -5.081280145386 -64.334128183083 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.5804 -681.5458 -681.5415 -531.0405 -530.6278 -530.5824 -530.4770 -530.3499 -530.3242 -530.2691 -530.2003 -192.1414 -35.6119 -34.3184 -34.2480 -31.3528 -30.7521 -30.6076 -30.4881 -30.3043 -30.1180 -30.0089 -29.7376 -17.6227 -17.0380 -16.3919 -16.2773 -16.1960 -16.1727 -16.1049 -16.0463 -15.9680 -15.8344 -15.2183 -14.9313 -13.6444 -13.2282 -13.1044 -12.9543 -12.7638 -12.5843 -12.4627 -12.3741 -12.1458 -12.0631 -11.8576 -11.5803 -11.4561 -11.2811 -10.4111 -10.3821 -10.3580 -10.2425 -10.2134 -10.1588 -10.0696 2.7124 3.5134 3.9578 4.6542 4.9909 5.5825 5.9656 6.1489 6.5941 7.1522 7.6118 7.8673 8.2180 8.6129 8.8278 9.1119 9.4086 9.6726 10.0827 10.7269 11.4646 13.1776 14.2211 15.2194 22.1481 22.3989 22.8841 23.1086 23.2674 23.6260 24.0021 24.1392 24.4826 25.1036 25.3196 25.5271 25.7769 25.9295 26.4174 26.8166 26.9485 27.4659 27.6241 27.8206 28.4129 29.1952 29.4994 29.5922 30.0614 30.2143 30.6370 31.0671 31.2367 31.3422 31.5028 31.6939 31.7729 32.2837 32.4624 32.6734 33.2302 33.3173 33.6660 33.9983 34.2390 34.3059 34.7760 34.9692 35.5989 35.9064 36.3499 36.5431 36.9552 37.1750 37.6348 37.8241 37.8409 38.7360 39.4274 41.0411 42.0738 45.1730 45.9590 46.2569 46.8683 47.4859 47.6924 47.7257 47.7874 47.9005 48.0961 48.1907 48.2557 48.2977 48.3736 48.4298 48.4568 48.4742 48.6568 48.7374 48.7811 48.8508 48.9383 49.0445 49.1370 49.2020 49.7508 50.6142 51.3135 52.0655 52.1417 52.4184 52.8675 53.1000 54.0689 54.6784 54.9517 56.5805 57.6693 60.5901 64.9991 65.0211 67.1391 67.4063 67.9325 68.9405 69.3988 69.4999 69.7528 69.9276 71.0215 72.4623 72.7153 74.0533 74.4541 74.6528 75.1186 75.5820 76.0456 80.0700 82.6699 88.2307 88.9298 89.0668 270.3200 686.4158 688.3077 690.2948 693.1381 693.8199 695.6395 696.4016 698.9676 890.7303 891.7872 899.7404 -0.0000000 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.700041 -0.395427 -0.407183 -0.398664 -0.819505 0.520540 0.520158 0.474623 0.473340 -0.938255 0.469691 -0.930417 0.462634 0.469452 0.473883 -0.894182 0.477443 -0.870605 0.473926 -0.906896 0.459701 0.465932 -0.869156 0.472950 0.473098 -0.897883 0.471464 0.469296 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.3000 9.3954 9.4072 9.3987 8.8195 0.4795 0.4798 0.5254 0.5267 8.9383 0.5303 8.9304 0.5374 0.5305 0.5261 8.8942 0.5226 8.8706 0.5261 8.9069 0.5403 0.5341 8.8692 0.5270 0.5269 8.8979 0.5285 0.5307 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7000 -0.3954 -0.4072 -0.3987 -0.8195 0.5205 0.5202 0.4746 0.4733 -0.9383 0.4697 -0.9304 0.4626 0.4695 0.4739 -0.8942 0.4774 -0.8706 0.4739 -0.9069 0.4597 0.4659 -0.8692 0.4730 0.4731 -0.8979 0.4715 0.4693 3.6758 1.0024 0.9929 1.0006 1.8124 0.7508 0.7494 0.7597 0.7605 1.6319 0.8048 1.6416 0.8064 0.8036 0.7999 1.7023 0.7955 1.6848 0.7660 1.6406 0.7756 0.8046 1.6904 0.7700 0.7620 1.6886 0.7635 0.8039 3.6758 1.0024 0.9929 1.0006 1.8124 0.7508 0.7494 0.7597 0.7605 1.6319 0.8048 1.6416 0.8064 0.8036 0.7999 1.7023 0.7955 1.6848 0.7660 1.6406 0.7756 0.8046 1.6904 0.7700 0.7620 1.6886 0.7635 0.8039 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.9647 0.9320 0.9477 0.7642 0.5025 0.4873 0.2439 0.2580 0.7577 0.7620 0.6534 0.6620 0.1499 0.6882 0.6543 0.1160 0.1387 0.1434 0.6349 0.1265 0.1584 0.7503 0.7705 0.6764 0.1630 0.7474 0.7599 0.7609 0.6374 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 9 10 9 13 10 17 11 12 11 14 12 25 13 25 14 15 15 16 15 21 16 22 17 18 19 20 19 21 19 27 22 23 22 24 25 26 25 27 -0.011445035 -934.228547016394 -14.56590 12.99220 -1.57370 -2.01188 3.07974 1.06785 -14.97803 12.45631 -2.52172 3.15847 8.02818 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 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:1.2019,.0904,1.3427;1.1263,.6535,2.609;.8979,1.0481,.3744;2.4692,-.4335,1.1064;.2148,-1.0412,1.2989;.1367,-1.5612,.4032;-.7687,-.7673,1.5406;.7573,-1.1309,-3.7354;-2.055,2.5039,2.864;-2.1654,-.4158,1.7372;-2.1662,.5664,1.8072;-.2082,-2.308,-.8371;-1.1627,-2.1095,-.8952;-2.5376,-.6196,.8511;.1772,-1.806,-1.5915;.6442,-.7299,-2.8675;1.4971,-.2822,-2.6564;-1.9765,2.3014,1.926;-1.039,2.4139,1.7399;-1.5746,.8277,-2.2993;-1.2424,1.4128,-1.6103;-.7863,.322,-2.5823;2.9397,.5067,-2.1758;3.1156,.1468,-1.2997;2.6566,1.4115,-2.0028;-2.765,-1.1104,-.833;-3.6129,-1.3681,-1.2079;-2.4221,-.3785,-1.3993; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 935.6539086311 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.962e-02 Time for diagonalization 0.014 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 0 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" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:1.2019,.0904,1.3427;1.1263,.6535,2.609;.8979,1.0481,.3744;2.4692,-.4335,1.1064;.2148,-1.0412,1.2989;.1367,-1.5612,.4032;-.7687,-.7673,1.5406;.7573,-1.1309,-3.7354;-2.055,2.5039,2.864;-2.1654,-.4158,1.7372;-2.1662,.5664,1.8072;-.2082,-2.308,-.8371;-1.1627,-2.1095,-.8952;-2.5376,-.6196,.8511;.1772,-1.806,-1.5915;.6442,-.7299,-2.8675;1.4971,-.2822,-2.6564;-1.9765,2.3014,1.926;-1.039,2.4139,1.7399;-1.5746,.8277,-2.2993;-1.2424,1.4128,-1.6103;-.7863,.322,-2.5823;2.9397,.5067,-2.1758;3.1156,.1468,-1.2997;2.6566,1.4115,-2.0028;-2.765,-1.1104,-.833;-3.6129,-1.3681,-1.2079;-2.4221,-.3785,-1.3993; 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 2005 GEPOL Volume 1284.0996 GEPOL Surface-area 968.7265 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31005571 935.65390863 -1869.96396434 -3159.49747521 1289.53351087 -0.07656986 -1862.82496431 928.51490860 2.00624131 55.999976660502 55.999976660502 111.999953321005 -59.251877357195 -5.081197189652 -64.333074546847 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.5873 -681.5513 -681.5324 -531.0385 -530.6320 -530.5768 -530.4769 -530.3474 -530.3258 -530.2772 -530.2034 -192.1516 -35.6058 -34.3103 -34.2500 -31.3463 -30.7525 -30.6110 -30.4874 -30.3040 -30.1169 -30.0097 -29.7360 -17.6194 -17.0311 -16.3883 -16.2725 -16.1964 -16.1721 -16.1017 -16.0446 -15.9677 -15.8315 -15.2154 -14.9268 -13.6454 -13.2296 -13.1040 -12.9523 -12.7642 -12.5859 -12.4633 -12.3734 -12.1487 -12.0600 -11.8591 -11.5815 -11.4564 -11.2778 -10.4123 -10.3827 -10.3568 -10.2411 -10.2152 -10.1606 -10.0704 2.7094 3.5113 3.9595 4.6524 4.9926 5.5784 5.9713 6.1449 6.5917 7.1474 7.6093 7.8709 8.2135 8.6064 8.8230 9.1120 9.4032 9.6766 10.0727 10.7319 11.4512 13.1684 14.2059 15.2000 22.1378 22.4036 22.8865 23.1018 23.2664 23.6148 24.0067 24.1374 24.4810 25.1060 25.3168 25.5258 25.7751 25.9282 26.4186 26.8181 26.9584 27.4661 27.6267 27.8234 28.4154 29.1944 29.4994 29.5936 30.0658 30.2192 30.6421 31.0680 31.2399 31.3423 31.4930 31.6982 31.7741 32.2890 32.4635 32.6790 33.2327 33.3166 33.6678 33.9920 34.2413 34.3081 34.7777 34.9703 35.5983 35.8979 36.3527 36.5411 36.9496 37.1719 37.6345 37.8206 37.8350 38.7316 39.4231 41.0423 42.0718 45.1592 45.9451 46.2451 46.8610 47.4865 47.6855 47.7254 47.7865 47.8987 48.0957 48.1866 48.2514 48.2974 48.3712 48.4312 48.4584 48.4731 48.6547 48.7227 48.7804 48.8467 48.9294 49.0421 49.1354 49.1879 49.7490 50.6104 51.2985 52.0604 52.1385 52.4097 52.8542 53.0903 54.0631 54.6707 54.9512 56.5631 57.6519 60.5588 65.0114 65.0192 67.0781 67.3955 67.9402 68.9452 69.4008 69.4958 69.7557 69.9158 70.9969 72.4490 72.7454 74.0567 74.4699 74.6566 75.0869 75.5928 76.0391 80.0455 82.6352 88.2083 88.9027 89.0455 270.2867 686.4180 688.3102 690.2979 693.1356 693.8389 695.6446 696.4031 698.9705 890.7180 891.7619 899.7165 -0.0000000 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.701540 -0.397321 -0.406746 -0.398435 -0.819955 0.520303 0.520057 0.474568 0.473263 -0.938045 0.469738 -0.930237 0.462551 0.469456 0.473826 -0.894373 0.477558 -0.870387 0.473881 -0.906876 0.459763 0.466081 -0.869039 0.473081 0.473192 -0.898151 0.471338 0.469369 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2985 9.3973 9.4067 9.3984 8.8200 0.4797 0.4799 0.5254 0.5267 8.9380 0.5303 8.9302 0.5374 0.5305 0.5262 8.8944 0.5224 8.8704 0.5261 8.9069 0.5402 0.5339 8.8690 0.5269 0.5268 8.8982 0.5287 0.5306 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7015 -0.3973 -0.4067 -0.3984 -0.8200 0.5203 0.5201 0.4746 0.4733 -0.9380 0.4697 -0.9302 0.4626 0.4695 0.4738 -0.8944 0.4776 -0.8704 0.4739 -0.9069 0.4598 0.4661 -0.8690 0.4731 0.4732 -0.8982 0.4713 0.4694 3.6739 0.9999 0.9936 1.0011 1.8117 0.7510 0.7495 0.7598 0.7605 1.6323 0.8047 1.6420 0.8064 0.8036 0.7999 1.7021 0.7953 1.6851 0.7660 1.6407 0.7755 0.8045 1.6907 0.7699 0.7619 1.6882 0.7636 0.8038 3.6739 0.9999 0.9936 1.0011 1.8117 0.7510 0.7495 0.7598 0.7605 1.6323 0.8047 1.6420 0.8064 0.8036 0.7999 1.7021 0.7953 1.6851 0.7660 1.6407 0.7755 0.8045 1.6907 0.7699 0.7619 1.6882 0.7636 0.8038 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.9623 0.9327 0.9481 0.7638 0.5024 0.4868 0.2442 0.2585 0.7578 0.7621 0.6535 0.6620 0.1498 0.6884 0.6543 0.1160 0.1388 0.1435 0.6343 0.1266 0.1588 0.7506 0.7704 0.6760 0.1635 0.7473 0.7598 0.7610 0.6368 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 9 10 9 13 10 17 11 12 11 14 12 25 13 25 14 15 15 16 15 21 16 22 17 18 19 20 19 21 19 27 22 23 22 24 25 26 25 27 -0.011446519 -934.228557651434 -14.59086 13.01800 -1.57286 -2.02043 3.10153 1.08110 -14.99510 12.45923 -2.53587 3.17385 8.06728 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 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:1.2019,.0904,1.3427;1.1263,.6535,2.609;.8979,1.0481,.3744;2.4692,-.4335,1.1064;.2148,-1.0412,1.2989;.1367,-1.5612,.4032;-.7687,-.7673,1.5406;.7573,-1.1309,-3.7354;-2.055,2.5039,2.864;-2.1654,-.4158,1.7372;-2.1662,.5664,1.8072;-.2082,-2.308,-.8371;-1.1627,-2.1095,-.8952;-2.5376,-.6196,.8511;.1772,-1.806,-1.5915;.6442,-.7299,-2.8675;1.4971,-.2822,-2.6564;-1.9765,2.3014,1.926;-1.039,2.4139,1.7399;-1.5746,.8277,-2.2993;-1.2424,1.4128,-1.6103;-.7863,.322,-2.5823;2.9397,.5067,-2.1758;3.1156,.1468,-1.2997;2.6566,1.4115,-2.0028;-2.765,-1.1104,-.833;-3.6129,-1.3681,-1.2079;-2.4221,-.3785,-1.3993; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 935.6539086311 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.962e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.023 sec Total time needed 0.038 sec 0 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" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:1.2019,.0904,1.3427;1.1263,.6535,2.609;.8979,1.0481,.3744;2.4692,-.4335,1.1064;.2148,-1.0412,1.2989;.1367,-1.5612,.4032;-.7687,-.7673,1.5406;.7573,-1.1309,-3.7354;-2.055,2.5039,2.864;-2.1654,-.4158,1.7372;-2.1662,.5664,1.8072;-.2082,-2.308,-.8371;-1.1627,-2.1095,-.8952;-2.5376,-.6196,.8511;.1772,-1.806,-1.5915;.6442,-.7299,-2.8675;1.4971,-.2822,-2.6564;-1.9765,2.3014,1.926;-1.039,2.4139,1.7399;-1.5746,.8277,-2.2993;-1.2424,1.4128,-1.6103;-.7863,.322,-2.5823;2.9397,.5067,-2.1758;3.1156,.1468,-1.2997;2.6566,1.4115,-2.0028;-2.765,-1.1104,-.833;-3.6129,-1.3681,-1.2079;-2.4221,-.3785,-1.3993; 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 2005 GEPOL Volume 1284.0996 GEPOL Surface-area 968.7265 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31007497 935.65390863 -1869.96398360 -3159.49877952 1289.53479592 -0.07657002 -1862.82646617 928.51639120 2.00623972 55.999976659500 55.999976659500 111.999953319000 -59.251914657973 -5.081198471695 -64.333113129668 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 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-10.1612 -10.0706 2.7091 3.5112 3.9594 4.6521 4.9924 5.5781 5.9715 6.1445 6.5915 7.1471 7.6089 7.8706 8.2133 8.6061 8.8225 9.1117 9.4026 9.6761 10.0720 10.7314 11.4503 13.1675 14.2053 15.1992 22.1374 22.4033 22.8862 23.1015 23.2660 23.6145 24.0066 24.1369 24.4806 25.1056 25.3164 25.5255 25.7747 25.9279 26.4185 26.8179 26.9585 27.4657 27.6264 27.8230 28.4153 29.1941 29.4989 29.5932 30.0652 30.2189 30.6416 31.0677 31.2398 31.3420 31.4927 31.6980 31.7737 32.2888 32.4630 32.6789 33.2324 33.3161 33.6674 33.9918 34.2408 34.3080 34.7776 34.9702 35.5979 35.8977 36.3525 36.5410 36.9494 37.1717 37.6342 37.8203 37.8348 38.7313 39.4228 41.0418 42.0711 45.1586 45.9448 46.2446 46.8605 47.4861 47.6852 47.7250 47.7859 47.8985 48.0954 48.1860 48.2513 48.2970 48.3707 48.4307 48.4579 48.4725 48.6544 48.7223 48.7800 48.8465 48.9289 49.0418 49.1355 49.1875 49.7485 50.6101 51.2980 52.0599 52.1382 52.4091 52.8537 53.0898 54.0627 54.6703 54.9507 56.5627 57.6515 60.5577 65.0108 65.0196 67.0772 67.3949 67.9399 68.9448 69.4002 69.4951 69.7551 69.9151 70.9963 72.4483 72.7460 74.0564 74.4694 74.6560 75.0864 75.5923 76.0382 80.0446 82.6341 88.2077 88.9018 89.0450 270.2853 686.4169 688.3104 690.2971 693.1346 693.8374 695.6432 696.4022 698.9680 890.7175 891.7607 899.7158 -0.0000000 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.701537 -0.397380 -0.406709 -0.398396 -0.820011 0.520299 0.520061 0.474574 0.473241 -0.938026 0.469725 -0.930228 0.462563 0.469463 0.473824 -0.894406 0.477571 -0.870369 0.473901 -0.906873 0.459758 0.466097 -0.869051 0.473106 0.473194 -0.898199 0.471341 0.469391 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2985 9.3974 9.4067 9.3984 8.8200 0.4797 0.4799 0.5254 0.5268 8.9380 0.5303 8.9302 0.5374 0.5305 0.5262 8.8944 0.5224 8.8704 0.5261 8.9069 0.5402 0.5339 8.8691 0.5269 0.5268 8.8982 0.5287 0.5306 5.0000 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