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:1.4878,.811,.4876;2.2664,1.7154,1.1946;.4182,1.4723,-.1297;2.2464,.1539,-.48;1.0027,-.2195,1.4519;.4479,.1493,2.2269;.4699,-1.0515,1.0276;1.014,.0567,-2.414;-1.9708,1.3844,-2.0347;-.2498,-2.1014,.5238;-1.1199,-1.7043,.2793;-.4595,.6862,3.3164;-1.2247,1.0071,2.7735;.1769,-2.405,-.3149;-.0469,1.4825,3.6697;.434,-.4435,-3.0013;.7615,-.2673,-3.8901;-2.1001,.4709,-2.3187;-1.2135,.1776,-2.6107;-2.4262,1.4314,1.6506;-2.5404,.6224,1.1038;-1.921,2.0289,1.0782;.9734,-2.8641,-1.7413;1.9041,-2.7703,-1.5022;.7889,-2.0835,-2.3011;-2.5276,-.781,-.0058;-2.4041,-.3492,-.8883;-3.3337,-1.3008,-.0731; 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 944.1706248528 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 1.879e-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 0.031 sec Total time needed 0.045 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:1.4878,.811,.4876;2.2664,1.7154,1.1946;.4182,1.4723,-.1297;2.2464,.1539,-.48;1.0027,-.2195,1.4519;.4479,.1493,2.2269;.4699,-1.0515,1.0276;1.014,.0567,-2.414;-1.9708,1.3844,-2.0347;-.2498,-2.1014,.5238;-1.1199,-1.7043,.2793;-.4595,.6862,3.3164;-1.2247,1.0071,2.7735;.1769,-2.405,-.3149;-.0469,1.4825,3.6697;.434,-.4435,-3.0013;.7615,-.2673,-3.8901;-2.1001,.4709,-2.3187;-1.2135,.1776,-2.6107;-2.4262,1.4314,1.6506;-2.5404,.6224,1.1038;-1.921,2.0289,1.0782;.9734,-2.8641,-1.7413;1.9041,-2.7703,-1.5022;.7889,-2.0835,-2.3011;-2.5276,-.781,-.0058;-2.4041,-.3492,-.8883;-3.3337,-1.3008,-.0731; 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 1966 GEPOL Volume 1274.0922 GEPOL Surface-area 950.3405 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31515658 944.17062485 -1878.48578143 -3176.50582682 1298.02004538 -0.07952981 -1862.83251294 928.51735636 2.00624415 56.000189114882 56.000189114882 112.000378229764 -59.252876348837 -5.083712467120 -64.336588815957 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 -681.6438 -681.5250 -681.5122 -530.9183 -530.8787 -530.4719 -530.4497 -530.2963 -530.2929 -530.2915 -530.2503 -192.1206 -35.5967 -34.3268 -34.2180 -31.2920 -30.9051 -30.5950 -30.5091 -30.2835 -30.0472 -29.8613 -29.8008 -17.5764 -17.1418 -16.5533 -16.3631 -16.2745 -16.1792 -16.0299 -15.9767 -15.9381 -15.8513 -15.2050 -14.9442 -13.4714 -13.3491 -13.0600 -12.8804 -12.8354 -12.5738 -12.4915 -12.3464 -12.2021 -12.0751 -11.8926 -11.6547 -11.4651 -11.2260 -10.5673 -10.3867 -10.2774 -10.1864 -10.1578 -10.1167 -10.0638 2.6701 3.5133 4.2701 4.4705 5.0454 5.5849 5.7953 6.3525 7.0225 7.3458 7.7874 7.9952 8.0491 8.3385 8.7989 9.0987 9.5879 9.9523 10.2760 10.6803 11.7251 13.0074 14.0551 15.1363 21.6603 22.1927 22.4181 22.8522 23.5236 23.8703 24.1237 24.2976 24.5536 24.9138 25.1486 25.4579 25.7103 26.0480 26.6112 26.6887 27.1252 27.2619 28.0346 28.1898 28.4971 28.8562 29.6862 29.9208 29.9902 30.5937 30.7066 31.0717 31.0905 31.4164 31.9075 31.9918 32.1768 32.4798 32.5274 32.7399 32.9094 33.2168 33.4654 33.6411 33.9500 34.2971 34.7240 35.0522 35.2588 35.4883 36.1906 36.4279 36.6961 36.9086 37.5931 37.8081 38.2750 39.1174 40.7912 41.1378 42.3774 45.1866 46.0627 46.3958 47.2586 47.4661 47.6520 47.7516 47.9398 47.9871 48.0660 48.0909 48.1567 48.2307 48.3435 48.3834 48.4044 48.6055 48.6434 48.6455 48.7014 48.7401 48.9357 49.0178 49.1304 49.2648 50.2544 50.7259 51.6771 51.9859 52.2764 52.7183 52.9976 53.4376 53.8173 54.1771 55.0185 55.2751 56.6791 60.8911 65.0739 66.7762 67.2611 67.5820 67.8341 68.2211 68.9528 69.5436 69.8338 70.0469 72.1977 72.7011 73.5265 73.7190 74.1568 74.9358 75.5781 75.9927 77.0575 81.4057 82.9017 88.0200 88.9494 89.1088 270.3183 687.1664 689.0214 690.2879 693.7466 694.1851 695.6526 696.9464 699.2976 890.5264 891.3888 899.3460 -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 0.696466 -0.393134 -0.410144 -0.404954 -0.819266 0.519493 0.527848 0.482362 0.463788 -0.946372 0.476306 -0.905084 0.472370 0.471374 0.471892 -0.858814 0.484975 -0.903968 0.468721 -0.907337 0.466669 0.459695 -0.900026 0.464025 0.466168 -0.895218 0.477854 0.474311 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 4.3035 9.3931 9.4101 9.4050 8.8193 0.4805 0.4722 0.5176 0.5362 8.9464 0.5237 8.9051 0.5276 0.5286 0.5281 8.8588 0.5150 8.9040 0.5313 8.9073 0.5333 0.5403 8.9000 0.5360 0.5338 8.8952 0.5221 0.5257 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 0.6965 -0.3931 -0.4101 -0.4050 -0.8193 0.5195 0.5278 0.4824 0.4638 -0.9464 0.4763 -0.9051 0.4724 0.4714 0.4719 -0.8588 0.4850 -0.9040 0.4687 -0.9073 0.4667 0.4597 -0.9000 0.4640 0.4662 -0.8952 0.4779 0.4743 3.6788 1.0061 0.9902 0.9932 1.8078 0.7528 0.7356 0.7653 0.7708 1.6226 0.7980 1.6639 0.8028 0.8079 0.7628 1.7440 0.7505 1.6484 0.8005 1.6441 0.8047 0.7781 1.6547 0.7701 0.8023 1.7045 0.7959 0.7600 3.6788 1.0061 0.9902 0.9932 1.8078 0.7528 0.7356 0.7653 0.7708 1.6226 0.7980 1.6639 0.8028 0.8079 0.7628 1.7440 0.7505 1.6484 0.8005 1.6441 0.8047 0.7781 1.6547 0.7701 0.8023 1.7045 0.7959 0.7600 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9750 0.9307 0.9194 0.7796 0.5229 0.4482 0.2238 0.2836 0.7190 0.7682 0.6411 0.6306 0.1533 0.6321 0.7616 0.1694 0.1747 0.7494 0.1236 0.1210 0.6762 0.1737 0.6712 0.7662 0.1332 0.7687 0.6807 0.6184 0.7581 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 25 11 12 11 14 12 19 13 22 15 16 15 18 15 24 17 18 17 26 19 20 19 21 20 25 22 23 22 24 25 26 25 27 -0.011587439 -934.232212495498 -16.10983 14.85825 -1.25159 -8.80944 9.19724 0.38780 -5.11713 2.53189 -2.58525 2.89834 7.36699 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:1.4894,.8072,.4896;2.2774,1.709,1.1901;.4232,1.4755,-.1235;2.2406,.1505,-.4849;1.0033,-.2241,1.4535;.4482,.1476,2.2303;.4685,-1.0572,1.0302;1.0201,.064,-2.4197;-1.9623,1.381,-2.0233;-.2507,-2.1086,.5264;-1.1186,-1.7082,.2792;-.4598,.6927,3.3176;-1.2317,.9972,2.7749;.1773,-2.409,-.3145;-.0518,1.4978,3.6555;.4341,-.439,-2.9974;.7543,-.2672,-3.89;-2.1009,.4742,-2.3176;-1.2171,.1745,-2.6094;-2.4266,1.4305,1.6475;-2.5354,.6237,1.101;-1.9382,2.0314,1.0734;.9758,-2.8627,-1.7444;1.9045,-2.7677,-1.5068;.7894,-2.0784,-2.2961;-2.524,-.7817,-.0046;-2.3997,-.3484,-.8875;-3.3351,-1.2961,-.0712; 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 944.0866896056 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 1.893e-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 0.012 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:1.4894,.8072,.4896;2.2774,1.709,1.1901;.4232,1.4755,-.1235;2.2406,.1505,-.4849;1.0033,-.2241,1.4535;.4482,.1476,2.2303;.4685,-1.0572,1.0302;1.0201,.064,-2.4197;-1.9623,1.381,-2.0233;-.2507,-2.1086,.5264;-1.1186,-1.7082,.2792;-.4598,.6927,3.3176;-1.2317,.9972,2.7749;.1773,-2.409,-.3145;-.0518,1.4978,3.6555;.4341,-.439,-2.9974;.7543,-.2672,-3.89;-2.1009,.4742,-2.3176;-1.2171,.1745,-2.6094;-2.4266,1.4305,1.6475;-2.5354,.6237,1.101;-1.9382,2.0314,1.0734;.9758,-2.8627,-1.7444;1.9045,-2.7677,-1.5068;.7894,-2.0784,-2.2961;-2.524,-.7817,-.0046;-2.3997,-.3484,-.8875;-3.3351,-1.2961,-.0712; 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 1965 GEPOL Volume 1274.1950 GEPOL Surface-area 950.8524 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31523443 944.08668961 -1878.40192404 -3176.31278871 1297.91086467 -0.07960382 -1862.84069436 928.52545993 2.00623545 56.000182679182 56.000182679182 112.000365358364 -59.254158354594 -5.083758508091 -64.337916862685 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 -681.6330 -681.5187 -681.5078 -530.9160 -530.9003 -530.4824 -530.4502 -530.3084 -530.2835 -530.2828 -530.2131 -192.1183 -35.5948 -34.3151 -34.2143 -31.2820 -30.9094 -30.5942 -30.5186 -30.2987 -30.0643 -29.8826 -29.8047 -17.5656 -17.1254 -16.5447 -16.3528 -16.2640 -16.1857 -16.0454 -15.9881 -15.9451 -15.8697 -15.1999 -14.9376 -13.4748 -13.3523 -13.0712 -12.8798 -12.8323 -12.5827 -12.4885 -12.3553 -12.2017 -12.0732 -11.8838 -11.6639 -11.4555 -11.2290 -10.5676 -10.3911 -10.2802 -10.1888 -10.1622 -10.1204 -10.0603 2.6746 3.5241 4.2695 4.4690 5.0542 5.6342 5.8079 6.3378 7.0282 7.3409 7.8039 7.9933 8.0584 8.3592 8.7910 9.0935 9.5925 9.9358 10.2416 10.6535 11.7206 12.9972 14.0273 15.1373 21.6632 22.1921 22.4206 22.8595 23.5351 23.8707 24.1191 24.3095 24.5635 24.9139 25.1540 25.4718 25.7263 26.0577 26.6236 26.7274 27.1447 27.2636 28.0325 28.2101 28.5215 28.8687 29.6774 29.9279 30.0037 30.5913 30.7033 31.0709 31.1073 31.4196 31.9076 32.0107 32.1634 32.4873 32.5387 32.7267 32.9179 33.1966 33.4559 33.6339 33.9598 34.3029 34.7517 35.0677 35.2740 35.4797 36.2108 36.4193 36.6949 36.9336 37.5812 37.8264 38.2569 39.1074 40.7646 41.1395 42.3470 45.1341 46.1462 46.4617 47.2618 47.4571 47.6500 47.7390 47.9274 47.9810 48.0514 48.0852 48.1449 48.2218 48.3398 48.3778 48.3979 48.5949 48.6229 48.6367 48.6898 48.7101 48.9366 49.0839 49.1293 49.2500 50.2250 50.7262 51.6768 51.9715 52.2800 52.6869 53.0018 53.4079 53.8236 54.1703 55.0242 55.2683 56.6732 60.9130 65.0904 66.7267 67.2937 67.6432 67.9114 68.2440 68.9662 69.5031 69.8113 70.0357 72.1764 72.7080 73.6115 73.9082 74.2297 74.9311 75.5102 75.9124 76.9397 81.2789 82.8814 87.9653 88.9692 89.1297 270.3105 687.1712 689.0231 690.3248 693.7738 694.1834 695.6519 696.9047 699.2508 890.5502 891.3739 899.3094 -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 0.696317 -0.393406 -0.409208 -0.405541 -0.819844 0.519509 0.527688 0.482267 0.463693 -0.945817 0.476394 -0.904834 0.472569 0.471230 0.472011 -0.858740 0.484858 -0.903650 0.468784 -0.907120 0.466578 0.459556 -0.899909 0.463847 0.466073 -0.895464 0.477775 0.474387 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 4.3037 9.3934 9.4092 9.4055 8.8198 0.4805 0.4723 0.5177 0.5363 8.9458 0.5236 8.9048 0.5274 0.5288 0.5280 8.8587 0.5151 8.9036 0.5312 8.9071 0.5334 0.5404 8.8999 0.5362 0.5339 8.8955 0.5222 0.5256 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 0.6963 -0.3934 -0.4092 -0.4055 -0.8198 0.5195 0.5277 0.4823 0.4637 -0.9458 0.4764 -0.9048 0.4726 0.4712 0.4720 -0.8587 0.4849 -0.9036 0.4688 -0.9071 0.4666 0.4596 -0.8999 0.4638 0.4661 -0.8955 0.4778 0.4744 3.6790 1.0058 0.9912 0.9923 1.8077 0.7525 0.7356 0.7654 0.7709 1.6237 0.7978 1.6646 0.8028 0.8079 0.7627 1.7441 0.7506 1.6491 0.8005 1.6444 0.8050 0.7780 1.6548 0.7703 0.8025 1.7042 0.7958 0.7599 3.6790 1.0058 0.9912 0.9923 1.8077 0.7525 0.7356 0.7654 0.7709 1.6237 0.7978 1.6646 0.8028 0.8079 0.7627 1.7441 0.7506 1.6491 0.8005 1.6444 0.8050 0.7780 1.6548 0.7703 0.8025 1.7042 0.7958 0.7599 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.9747 0.9327 0.9182 0.7795 0.5226 0.4476 0.2239 0.2843 0.7191 0.7682 0.6410 0.6310 0.1532 0.6324 0.7615 0.1690 0.1743 0.7495 0.1235 0.1210 0.6765 0.1741 0.6714 0.7668 0.1334 0.7689 0.6809 0.6180 0.7581 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 25 11 12 11 14 12 19 13 22 15 16 15 18 15 24 17 18 17 26 19 20 19 21 20 25 22 23 22 24 25 26 25 27 -0.011585677 -934.232371227431 -16.14947 14.86809 -1.28139 -8.78611 9.17731 0.39120 -5.12146 2.53424 -2.58722 2.91354 7.40563 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:1.4888,.8001,.489;2.2871,1.6997,1.1815;.4224,1.4718,-.117;2.231,.1392,-.4909;1.0036,-.2286,1.4566;.4469,.1482,2.2321;.469,-1.0649,1.0364;1.0272,.0734,-2.4259;-1.9543,1.3804,-2.0082;-.2496,-2.1168,.5314;-1.1166,-1.7151,.2824;-.4639,.7006,3.3137;-1.2298,1.0074,2.7652;.1792,-2.413,-.3114;-.0513,1.5056,3.6456;.4356,-.4329,-2.9949;.7481,-.265,-3.8911;-2.0984,.4788,-2.3132;-1.2158,.1767,-2.6046;-2.4353,1.427,1.6454;-2.5347,.621,1.0985;-1.9604,2.0348,1.071;.9772,-2.859,-1.7463;1.9058,-2.7644,-1.5117;.7896,-2.0723,-2.2931;-2.5181,-.7847,-.0047;-2.3946,-.3478,-.8868;-3.3345,-1.2917,-.0705; 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 944.3909030630 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 1.908e-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 0.011 sec Total time needed 0.025 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:1.4888,.8001,.489;2.2871,1.6997,1.1815;.4224,1.4718,-.117;2.231,.1392,-.4909;1.0036,-.2286,1.4566;.4469,.1482,2.2321;.469,-1.0649,1.0364;1.0272,.0734,-2.4259;-1.9543,1.3804,-2.0082;-.2496,-2.1168,.5314;-1.1166,-1.7151,.2824;-.4639,.7006,3.3137;-1.2298,1.0074,2.7652;.1792,-2.413,-.3114;-.0513,1.5056,3.6456;.4356,-.4329,-2.9949;.7481,-.265,-3.8911;-2.0984,.4788,-2.3132;-1.2158,.1767,-2.6046;-2.4353,1.427,1.6454;-2.5347,.621,1.0985;-1.9604,2.0348,1.071;.9772,-2.859,-1.7463;1.9058,-2.7644,-1.5117;.7896,-2.0723,-2.2931;-2.5181,-.7847,-.0047;-2.3946,-.3478,-.8868;-3.3345,-1.2917,-.0705; 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 1969 GEPOL Volume 1274.0639 GEPOL Surface-area 951.0926 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31532812 944.39090306 -1878.70623118 -3176.91901169 1298.21278051 -0.07972904 -1862.84728220 928.53195408 2.00622851 56.000168381478 56.000168381478 112.000336762956 -59.254809585291 -5.083838214862 -64.338647800154 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 -681.6287 -681.5192 -681.5068 -530.9155 -530.9041 -530.4823 -530.4543 -530.3159 -530.2865 -530.2812 -530.2123 -192.1180 -35.5928 -34.3078 -34.2178 -31.2721 -30.9108 -30.5949 -30.5286 -30.3074 -30.0750 -29.8950 -29.8060 -17.5560 -17.1113 -16.5368 -16.3429 -16.2578 -16.1870 -16.0531 -15.9930 -15.9542 -15.8761 -15.1987 -14.9334 -13.4809 -13.3539 -13.0782 -12.8813 -12.8310 -12.5869 -12.4918 -12.3635 -12.2048 -12.0750 -11.8827 -11.6705 -11.4538 -11.2275 -10.5682 -10.3907 -10.2793 -10.1914 -10.1630 -10.1218 -10.0700 2.6780 3.5297 4.2691 4.4659 5.0529 5.6623 5.8147 6.3288 7.0338 7.3444 7.8224 7.9800 8.0655 8.3771 8.7868 9.1043 9.5976 9.9286 10.2181 10.6315 11.7219 12.9920 13.9957 15.1251 21.6510 22.1859 22.4115 22.8542 23.5356 23.8665 24.1276 24.3233 24.5686 24.9230 25.1540 25.4797 25.7315 26.0532 26.6316 26.7424 27.1561 27.2655 28.0344 28.2184 28.5363 28.8711 29.6777 29.9355 30.0121 30.5761 30.7063 31.0656 31.1222 31.4261 31.9133 32.0449 32.1573 32.4953 32.5385 32.7211 32.9408 33.2032 33.4634 33.6323 33.9696 34.3137 34.7725 35.0872 35.2915 35.4698 36.2400 36.4084 36.7044 36.9260 37.5471 37.8321 38.2242 39.0974 40.7267 41.1234 42.3422 45.1313 46.1570 46.4696 47.2631 47.4572 47.6494 47.7339 47.9189 47.9777 48.0453 48.0821 48.1363 48.2200 48.3376 48.3709 48.3933 48.5921 48.6193 48.6328 48.6841 48.7003 48.9340 49.0906 49.1297 49.2398 50.1976 50.7139 51.6798 51.9630 52.2813 52.6681 53.0138 53.4000 53.8251 54.1720 55.0248 55.2554 56.6794 60.9129 65.0987 66.7006 67.3239 67.7164 67.9521 68.2584 69.0012 69.4889 69.8192 70.0306 72.1500 72.7063 73.6563 73.9380 74.2652 75.0208 75.5089 75.8645 76.8823 81.1958 82.8633 87.9513 88.9632 89.1232 270.3051 687.1664 689.0210 690.3573 693.7929 694.2129 695.6946 696.8872 699.2253 890.5557 891.3518 899.2889 -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 0.696342 -0.393709 -0.408186 -0.406378 -0.820156 0.519418 0.527438 0.482277 0.463699 -0.945254 0.476464 -0.904688 0.472675 0.471162 0.472037 -0.858733 0.484769 -0.903587 0.468946 -0.907368 0.466653 0.459835 -0.900064 0.463772 0.466073 -0.895507 0.477754 0.474316 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 4.3037 9.3937 9.4082 9.4064 8.8202 0.4806 0.4726 0.5177 0.5363 8.9453 0.5235 8.9047 0.5273 0.5288 0.5280 8.8587 0.5152 8.9036 0.5311 8.9074 0.5333 0.5402 8.9001 0.5362 0.5339 8.8955 0.5222 0.5257 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 0.6963 -0.3937 -0.4082 -0.4064 -0.8202 0.5194 0.5274 0.4823 0.4637 -0.9453 0.4765 -0.9047 0.4727 0.4712 0.4720 -0.8587 0.4848 -0.9036 0.4689 -0.9074 0.4667 0.4598 -0.9001 0.4638 0.4661 -0.8955 0.4778 0.4743 3.6790 1.0055 0.9925 0.9914 1.8078 0.7523 0.7358 0.7654 0.7710 1.6248 0.7977 1.6649 0.8027 0.8078 0.7626 1.7441 0.7506 1.6495 0.8004 1.6441 0.8051 0.7774 1.6546 0.7704 0.8026 1.7042 0.7958 0.7600 3.6790 1.0055 0.9925 0.9914 1.8078 0.7523 0.7358 0.7654 0.7710 1.6248 0.7977 1.6649 0.8027 0.8078 0.7626 1.7441 0.7506 1.6495 0.8004 1.6441 0.8051 0.7774 1.6546 0.7704 0.8026 1.7042 0.7958 0.7600 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9744 0.9347 0.9165 0.7794 0.5223 0.4474 0.2242 0.2846 0.7190 0.7680 0.6411 0.6314 0.1531 0.6321 0.7615 0.1692 0.1739 0.7496 0.1236 0.1210 0.6763 0.1746 0.6711 0.7670 0.1339 0.7690 0.6810 0.6174 0.7581 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 25 11 12 11 14 12 19 13 22 15 16 15 18 15 24 17 18 17 26 19 20 19 21 20 25 22 23 22 24 25 26 25 27 -0.011591349 -934.232421006354 -16.14589 14.86202 -1.28387 -8.70663 9.12591 0.41928 -5.10914 2.51971 -2.58943 2.92049 7.42329 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:1.4876,.7861,.4862;2.3009,1.6841,1.1648;.4192,1.4616,-.1086;2.2163,.1164,-.4998;1.0053,-.2368,1.4619;.4455,.1479,2.2332;.4706,-1.0768,1.0458;1.0375,.0867,-2.4353;-1.9402,1.3834,-1.9808;-.2461,-2.1299,.5414;-1.1123,-1.7269,.2903;-.4654,.7154,3.3057;-1.2355,1.0114,2.7569;.1833,-2.4201,-.3036;-.0531,1.5276,3.6212;.4382,-.4221,-2.9943;.7407,-.259,-3.8948;-2.0919,.4888,-2.3024;-1.2109,.1846,-2.5961;-2.4493,1.4224,1.6434;-2.536,.6171,1.094;-1.9984,2.0456,1.0661;.9772,-2.8516,-1.7485;1.9072,-2.7592,-1.519;.7881,-2.0614,-2.2893;-2.5081,-.7903,-.0045;-2.3843,-.35,-.8855;-3.3318,-1.2862,-.0697; 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 945.0158587410 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 1.921e-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 0.013 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:1.4876,.7861,.4862;2.3009,1.6841,1.1648;.4192,1.4616,-.1086;2.2163,.1164,-.4998;1.0053,-.2368,1.4619;.4455,.1479,2.2332;.4706,-1.0768,1.0458;1.0375,.0867,-2.4353;-1.9402,1.3834,-1.9808;-.2461,-2.1299,.5414;-1.1123,-1.7269,.2903;-.4654,.7154,3.3057;-1.2355,1.0114,2.7569;.1833,-2.4201,-.3036;-.0531,1.5276,3.6212;.4382,-.4221,-2.9943;.7407,-.259,-3.8948;-2.0919,.4888,-2.3024;-1.2109,.1846,-2.5961;-2.4493,1.4224,1.6434;-2.536,.6171,1.094;-1.9984,2.0456,1.0661;.9772,-2.8516,-1.7485;1.9072,-2.7592,-1.519;.7881,-2.0614,-2.2893;-2.5081,-.7903,-.0045;-2.3843,-.35,-.8855;-3.3318,-1.2862,-.0697; 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 1971 GEPOL Volume 1273.9030 GEPOL Surface-area 951.6106 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31548120 945.01585874 -1879.33133994 -3178.19073763 1298.85939770 -0.07975334 -1862.84320335 928.52772216 2.00623326 56.000147286728 56.000147286728 112.000294573455 -59.254013857873 -5.083839003679 -64.337852861553 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 -681.6249 -681.5224 -681.5042 -530.9143 -530.9029 -530.4812 -530.4589 -530.3274 -530.2932 -530.2815 -530.2179 -192.1177 -35.5895 -34.2979 -34.2240 -31.2626 -30.9096 -30.5943 -30.5300 -30.3080 -30.0780 -29.8948 -29.8080 -17.5439 -17.0993 -16.5294 -16.3331 -16.2498 -16.1856 -16.0549 -15.9907 -15.9505 -15.8769 -15.1980 -14.9281 -13.4917 -13.3544 -13.0837 -12.8844 -12.8289 -12.5898 -12.4885 -12.3741 -12.2050 -12.0760 -11.8789 -11.6753 -11.4529 -11.2272 -10.5683 -10.3898 -10.2780 -10.1919 -10.1647 -10.1220 -10.0705 2.6787 3.5301 4.2660 4.4576 5.0415 5.6911 5.8219 6.3180 7.0429 7.3449 7.8389 7.9541 8.0732 8.3920 8.7777 9.1033 9.5961 9.9221 10.1977 10.6105 11.7239 12.9887 13.9483 15.1061 21.6432 22.1749 22.3968 22.8550 23.5305 23.8665 24.1296 24.3443 24.5678 24.9221 25.1572 25.4894 25.7291 26.0347 26.6353 26.7451 27.1564 27.2671 28.0214 28.2137 28.5557 28.8577 29.6763 29.9513 30.0218 30.5567 30.7111 31.0450 31.1467 31.4117 31.9216 32.0909 32.1509 32.5060 32.5447 32.7128 32.9804 33.2155 33.4805 33.6273 33.9887 34.3382 34.7985 35.1251 35.3254 35.4328 36.2947 36.3921 36.7128 36.8882 37.4876 37.8375 38.1789 39.0899 40.6596 41.1013 42.3144 45.1381 46.1505 46.4599 47.2685 47.4521 47.6535 47.7259 47.9119 47.9744 48.0444 48.0803 48.1366 48.2154 48.3418 48.3701 48.3868 48.5900 48.6207 48.6323 48.6868 48.6977 48.9383 49.0857 49.1271 49.2310 50.1678 50.7095 51.6925 51.9611 52.2876 52.6487 53.0407 53.4130 53.8221 54.1742 55.0184 55.2454 56.6807 60.9102 65.1045 66.6669 67.3443 67.7346 67.9774 68.2489 69.0146 69.4888 69.8156 70.0340 72.0952 72.7001 73.7006 73.9838 74.2898 75.0125 75.5150 75.8155 76.8530 81.1222 82.8530 87.9425 88.9536 89.1071 270.2972 687.1522 689.0111 690.3871 693.8143 694.2256 695.7190 696.8659 699.2145 890.5509 891.3288 899.2687 -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 0.696199 -0.394111 -0.406814 -0.407692 -0.820482 0.519537 0.527177 0.482372 0.463660 -0.944405 0.476572 -0.904628 0.472842 0.471175 0.472147 -0.858758 0.484693 -0.903589 0.469174 -0.907749 0.466732 0.460172 -0.900315 0.463658 0.466001 -0.895545 0.477783 0.474194 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 4.3038 9.3941 9.4068 9.4077 8.8205 0.4805 0.4728 0.5176 0.5363 8.9444 0.5234 8.9046 0.5272 0.5288 0.5279 8.8588 0.5153 8.9036 0.5308 8.9077 0.5333 0.5398 8.9003 0.5363 0.5340 8.8955 0.5222 0.5258 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 0.6962 -0.3941 -0.4068 -0.4077 -0.8205 0.5195 0.5272 0.4824 0.4637 -0.9444 0.4766 -0.9046 0.4728 0.4712 0.4721 -0.8588 0.4847 -0.9036 0.4692 -0.9077 0.4667 0.4602 -0.9003 0.4637 0.4660 -0.8955 0.4778 0.4742 3.6793 1.0051 0.9943 0.9899 1.8078 0.7519 0.7359 0.7653 0.7712 1.6264 0.7974 1.6652 0.8027 0.8077 0.7625 1.7442 0.7507 1.6499 0.8003 1.6436 0.8051 0.7768 1.6542 0.7706 0.8027 1.7042 0.7957 0.7601 3.6793 1.0051 0.9943 0.9899 1.8078 0.7519 0.7359 0.7653 0.7712 1.6264 0.7974 1.6652 0.8027 0.8077 0.7625 1.7442 0.7507 1.6499 0.8003 1.6436 0.8051 0.7768 1.6542 0.7706 0.8027 1.7042 0.7957 0.7601 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.9740 0.9374 0.9138 0.7796 0.5219 0.4471 0.2242 0.2851 0.7188 0.7678 0.6413 0.6320 0.1528 0.6319 0.7614 0.1692 0.1732 0.7496 0.1238 0.1210 0.6760 0.1753 0.6703 0.7675 0.1347 0.7690 0.6811 0.6166 0.7583 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 25 11 12 11 14 12 19 13 22 15 16 15 18 15 24 17 18 17 26 19 20 19 21 20 25 22 23 22 24 25 26 25 27 -0.011602657 -934.232456684768 -16.14685 14.84189 -1.30497 -8.55660 9.01878 0.46218 -5.07938 2.48331 -2.59607 2.94213 7.47830 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:1.4874,.7731,.483;2.3074,1.6747,1.1485;.4173,1.4474,-.1078;2.2105,.0953,-.5025;1.008,-.243,1.4675;.4433,.1484,2.2318;.475,-1.0861,1.0544;1.0438,.0937,-2.4424;-1.9284,1.3902,-1.9577;-.2413,-2.139,.55;-1.108,-1.736,.3001;-.4678,.7279,3.2953;-1.2388,1.0216,2.7462;.1868,-2.4245,-.2969;-.0537,1.5419,3.6032;.4401,-.4136,-2.9977;.7374,-.2522,-3.9;-2.0831,.4995,-2.2894;-1.2031,.1966,-2.5882;-2.4661,1.4176,1.643;-2.5406,.6114,1.0915;-2.0319,2.0532,1.0646;.9743,-2.8455,-1.7499;1.906,-2.7565,-1.5246;.7848,-2.0532,-2.288;-2.5011,-.7964,-.0031;-2.3761,-.3519,-.882;-3.3279,-1.2861,-.0702; 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 945.5649126868 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 1.927e-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 0.010 sec Total time needed 0.028 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:1.4874,.7731,.483;2.3074,1.6747,1.1485;.4173,1.4474,-.1078;2.2105,.0953,-.5025;1.008,-.243,1.4675;.4433,.1484,2.2318;.475,-1.0861,1.0544;1.0438,.0937,-2.4424;-1.9284,1.3902,-1.9577;-.2413,-2.139,.55;-1.108,-1.736,.3001;-.4678,.7279,3.2953;-1.2388,1.0216,2.7462;.1868,-2.4245,-.2969;-.0537,1.5419,3.6032;.4401,-.4136,-2.9977;.7374,-.2522,-3.9;-2.0831,.4995,-2.2894;-1.2031,.1966,-2.5882;-2.4661,1.4176,1.643;-2.5406,.6114,1.0915;-2.0319,2.0532,1.0646;.9743,-2.8455,-1.7499;1.906,-2.7565,-1.5246;.7848,-2.0532,-2.288;-2.5011,-.7964,-.0031;-2.3761,-.3519,-.882;-3.3279,-1.2861,-.0702; 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 1974 GEPOL Volume 1273.6024 GEPOL Surface-area 951.9647 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31557963 945.56491269 -1879.88049232 -3179.30921130 1299.42871898 -0.07979613 -1862.84083317 928.52525354 2.00623605 56.000135659790 56.000135659790 112.000271319579 -59.253575995208 -5.083873058954 -64.337449054162 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 -681.6216 -681.5238 -681.4990 -530.9124 -530.8968 -530.4774 -530.4594 -530.3315 -530.2959 -530.2859 -530.2286 -192.1137 -35.5890 -34.2921 -34.2267 -31.2625 -30.9097 -30.5945 -30.5302 -30.3038 -30.0749 -29.8894 -29.8106 -17.5356 -17.0980 -16.5335 -16.3308 -16.2491 -16.1856 -16.0526 -15.9855 -15.9430 -15.8767 -15.1983 -14.9256 -13.5010 -13.3529 -13.0823 -12.8857 -12.8273 -12.5885 -12.4866 -12.3780 -12.2038 -12.0742 -11.8759 -11.6748 -11.4502 -11.2295 -10.5691 -10.3883 -10.2768 -10.1911 -10.1644 -10.1219 -10.0721 2.6782 3.5268 4.2667 4.4521 5.0306 5.7045 5.8256 6.3157 7.0505 7.3538 7.8500 7.9324 8.0766 8.4001 8.7772 9.1052 9.5910 9.9206 10.1994 10.6047 11.7277 12.9947 13.9212 15.1069 21.6363 22.1667 22.3846 22.8523 23.5276 23.8701 24.1349 24.3617 24.5676 24.9251 25.1632 25.5010 25.7207 26.0204 26.6343 26.7357 27.1482 27.2693 28.0110 28.1999 28.5627 28.8420 29.6774 29.9628 30.0279 30.5376 30.7202 31.0218 31.1637 31.4023 31.9306 32.1177 32.1563 32.5149 32.5470 32.7146 33.0051 33.2246 33.4994 33.6235 34.0052 34.3650 34.8147 35.1581 35.3579 35.3862 36.3318 36.3867 36.7094 36.8404 37.4474 37.8415 38.1570 39.0802 40.6051 41.0910 42.2973 45.1376 46.1601 46.4683 47.2722 47.4498 47.6568 47.7215 47.9098 47.9730 48.0448 48.0783 48.1390 48.2152 48.3453 48.3696 48.3836 48.5938 48.6244 48.6349 48.6869 48.7042 48.9378 49.0887 49.1377 49.2318 50.1543 50.7089 51.7106 51.9594 52.2943 52.6382 53.0602 53.4388 53.8178 54.1761 55.0129 55.2511 56.6913 60.9183 65.1053 66.6592 67.3630 67.7457 67.9725 68.2539 69.0362 69.5061 69.8312 70.0481 72.0576 72.7024 73.7111 73.9577 74.2834 75.0256 75.5269 75.8106 76.8836 81.1087 82.8657 87.9399 88.9629 89.1118 270.3019 687.1371 689.0036 690.4039 693.8208 694.2434 695.7444 696.8675 699.2229 890.5470 891.3354 899.2672 -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 0.695257 -0.394033 -0.406069 -0.408306 -0.820566 0.519773 0.527107 0.482468 0.463586 -0.943859 0.476613 -0.904715 0.472907 0.471282 0.472170 -0.858711 0.484723 -0.903770 0.469317 -0.908042 0.466796 0.460457 -0.900465 0.463635 0.465925 -0.895457 0.477860 0.474116 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 4.3047 9.3940 9.4061 9.4083 8.8206 0.4802 0.4729 0.5175 0.5364 8.9439 0.5234 8.9047 0.5271 0.5287 0.5278 8.8587 0.5153 8.9038 0.5307 8.9080 0.5332 0.5395 8.9005 0.5364 0.5341 8.8955 0.5221 0.5259 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 0.6953 -0.3940 -0.4061 -0.4083 -0.8206 0.5198 0.5271 0.4825 0.4636 -0.9439 0.4766 -0.9047 0.4729 0.4713 0.4722 -0.8587 0.4847 -0.9038 0.4693 -0.9080 0.4668 0.4605 -0.9005 0.4636 0.4659 -0.8955 0.4779 0.4741 3.6807 1.0053 0.9952 0.9892 1.8081 0.7515 0.7358 0.7651 0.7714 1.6274 0.7973 1.6650 0.8026 0.8075 0.7624 1.7443 0.7507 1.6498 0.8002 1.6431 0.8051 0.7761 1.6539 0.7707 0.8028 1.7044 0.7955 0.7601 3.6807 1.0053 0.9952 0.9892 1.8081 0.7515 0.7358 0.7651 0.7714 1.6274 0.7973 1.6650 0.8026 0.8075 0.7624 1.7443 0.7507 1.6498 0.8002 1.6431 0.8051 0.7761 1.6539 0.7707 0.8028 1.7044 0.7955 0.7601 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.9744 0.9390 0.9126 0.7798 0.5217 0.4472 0.2241 0.2851 0.7188 0.7677 0.6417 0.6323 0.1523 0.6315 0.7614 0.1696 0.1727 0.7496 0.1241 0.1208 0.6755 0.1756 0.6694 0.7678 0.1354 0.7690 0.6812 0.6162 0.7583 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 25 11 12 11 14 12 19 13 22 15 16 15 18 15 24 17 18 17 26 19 20 19 21 20 25 22 23 22 24 25 26 25 27 -0.011611157 -934.232472519970 -16.14833 14.83583 -1.31249 -8.42093 8.91667 0.49574 -5.04320 2.44397 -2.59923 2.95371 7.50773 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:1.4892,.7622,.4799;2.308,1.6717,1.1348;.4172,1.4304,-.1136;2.2136,.0768,-.4989;1.0123,-.247,1.4728;.4413,.1498,2.2286;.4812,-1.0918,1.0612;1.0484,.0971,-2.449;-1.9168,1.4002,-1.9361;-.2352,-2.1448,.5575;-1.103,-1.7426,.3108;-.4701,.7389,3.2839;-1.246,1.0266,2.7377;.19,-2.4274,-.2911;-.0569,1.5559,3.585;.4412,-.4068,-3.0036;.7354,-.2459,-3.9069;-2.0723,.5118,-2.2739;-1.1936,.2113,-2.5805;-2.483,1.4134,1.643;-2.5501,.6061,1.0905;-2.0582,2.0554,1.064;.9677,-2.8415,-1.7517;1.9015,-2.7574,-1.5304;.7794,-2.0485,-2.2896;-2.4961,-.8022,.0007;-2.3677,-.3535,-.8754;-3.3233,-1.2896,-.0709; 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 946.0110820338 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 1.927e-02 Time for diagonalization 0.010 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 0.023 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:1.4892,.7622,.4799;2.308,1.6717,1.1348;.4172,1.4304,-.1136;2.2136,.0768,-.4989;1.0123,-.247,1.4728;.4413,.1498,2.2286;.4812,-1.0918,1.0612;1.0484,.0971,-2.449;-1.9168,1.4002,-1.9361;-.2352,-2.1448,.5575;-1.103,-1.7426,.3108;-.4701,.7389,3.2839;-1.246,1.0266,2.7377;.19,-2.4274,-.2911;-.0569,1.5559,3.585;.4412,-.4068,-3.0036;.7354,-.2459,-3.9069;-2.0723,.5118,-2.2739;-1.1936,.2113,-2.5805;-2.483,1.4134,1.643;-2.5501,.6061,1.0905;-2.0582,2.0554,1.064;.9677,-2.8415,-1.7517;1.9015,-2.7574,-1.5304;.7794,-2.0485,-2.2896;-2.4961,-.8022,.0007;-2.3677,-.3535,-.8754;-3.3233,-1.2896,-.0709; 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 1972 GEPOL Volume 1273.3580 GEPOL Surface-area 952.2282 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31561740 946.01108203 -1880.32669944 -3180.22036185 1299.89366242 -0.07979740 -1862.84178709 928.52616968 2.00623509 56.000134571598 56.000134571598 112.000269143196 -59.253677383491 -5.083925706603 -64.337603090093 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 -681.6186 -681.5231 -681.4948 -530.9128 -530.8907 -530.4755 -530.4590 -530.3321 -530.2944 -530.2899 -530.2303 -192.1063 -35.5908 -34.2918 -34.2264 -31.2670 -30.9091 -30.5957 -30.5285 -30.2989 -30.0697 -29.8840 -29.8137 -17.5305 -17.1020 -16.5417 -16.3337 -16.2525 -16.1857 -16.0493 -15.9815 -15.9370 -15.8772 -15.1999 -14.9259 -13.5083 -13.3503 -13.0776 -12.8863 -12.8264 -12.5866 -12.4847 -12.3773 -12.2019 -12.0709 -11.8738 -11.6712 -11.4472 -11.2332 -10.5704 -10.3866 -10.2759 -10.1890 -10.1641 -10.1218 -10.0708 2.6764 3.5211 4.2686 4.4473 5.0221 5.7189 5.8230 6.3164 7.0560 7.3648 7.8526 7.9228 8.0766 8.4032 8.7793 9.1051 9.5855 9.9212 10.2131 10.6090 11.7306 13.0073 13.9137 15.1210 21.6368 22.1630 22.3747 22.8464 23.5289 23.8767 24.1353 24.3768 24.5705 24.9234 25.1730 25.5136 25.7066 26.0114 26.6296 26.7266 27.1350 27.2703 27.9998 28.1827 28.5633 28.8309 29.6741 29.9714 30.0354 30.5194 30.7302 30.9948 31.1787 31.3883 31.9326 32.1320 32.1684 32.5304 32.5460 32.7200 33.0188 33.2292 33.5160 33.6188 34.0175 34.3882 34.8277 35.1800 35.3220 35.4061 36.3496 36.3891 36.6857 36.8338 37.4232 37.8438 38.1497 39.0787 40.5506 41.0910 42.2839 45.1447 46.1699 46.4828 47.2778 47.4461 47.6613 47.7223 47.9097 47.9710 48.0457 48.0770 48.1410 48.2156 48.3450 48.3751 48.3836 48.5961 48.6257 48.6379 48.6836 48.7218 48.9389 49.0912 49.1567 49.2390 50.1497 50.7147 51.7309 51.9607 52.2981 52.6350 53.0716 53.4764 53.8148 54.1756 55.0165 55.2606 56.7083 60.9289 65.0899 66.6778 67.3852 67.7452 67.9523 68.2654 69.0530 69.5220 69.8499 70.0682 72.0295 72.7025 73.7060 73.9516 74.2677 75.0211 75.5281 75.8348 76.9346 81.1195 82.8918 87.9520 88.9722 89.1408 270.3195 687.1178 688.9987 690.4112 693.8111 694.2534 695.7539 696.8774 699.2417 890.5447 891.3660 899.2859 -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 0.693748 -0.393519 -0.406004 -0.408188 -0.820490 0.520074 0.527142 0.482548 0.463477 -0.943594 0.476590 -0.904967 0.472921 0.471440 0.472211 -0.858576 0.484831 -0.904074 0.469366 -0.908087 0.466810 0.460546 -0.900412 0.463678 0.465837 -0.895368 0.477945 0.474119 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 4.3063 9.3935 9.4060 9.4082 8.8205 0.4799 0.4729 0.5175 0.5365 8.9436 0.5234 8.9050 0.5271 0.5286 0.5278 8.8586 0.5152 8.9041 0.5306 8.9081 0.5332 0.5395 8.9004 0.5363 0.5342 8.8954 0.5221 0.5259 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 0.6937 -0.3935 -0.4060 -0.4082 -0.8205 0.5201 0.5271 0.4825 0.4635 -0.9436 0.4766 -0.9050 0.4729 0.4714 0.4722 -0.8586 0.4848 -0.9041 0.4694 -0.9081 0.4668 0.4605 -0.9004 0.4637 0.4658 -0.8954 0.4779 0.4741 3.6829 1.0059 0.9953 0.9892 1.8084 0.7510 0.7357 0.7648 0.7716 1.6278 0.7973 1.6645 0.8027 0.8074 0.7624 1.7445 0.7506 1.6493 0.8002 1.6431 0.8051 0.7758 1.6539 0.7707 0.8029 1.7046 0.7955 0.7601 3.6829 1.0059 0.9953 0.9892 1.8084 0.7510 0.7357 0.7648 0.7716 1.6278 0.7973 1.6645 0.8027 0.8074 0.7624 1.7445 0.7506 1.6493 0.8002 1.6431 0.8051 0.7758 1.6539 0.7707 0.8029 1.7046 0.7955 0.7601 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.9752 0.9391 0.9133 0.7799 0.5216 0.4477 0.2239 0.2846 0.7192 0.7676 0.6423 0.6325 0.1518 0.6311 0.7613 0.1700 0.1724 0.7494 0.1244 0.1204 0.6751 0.1754 0.6686 0.7682 0.1361 0.7688 0.6816 0.6163 0.7583 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 25 11 12 11 14 12 19 13 22 15 16 15 18 15 24 17 18 17 26 19 20 19 21 20 25 22 23 22 24 25 26 25 27 -0.011617065 -934.232475056620 -16.16521 14.84629 -1.31892 -8.31164 8.82534 0.51370 -5.01370 2.40558 -2.60812 2.96745 7.54265 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:1.4892,.7622,.4799;2.308,1.6717,1.1348;.4172,1.4304,-.1136;2.2136,.0768,-.4989;1.0123,-.247,1.4728;.4413,.1498,2.2286;.4812,-1.0918,1.0612;1.0484,.0971,-2.449;-1.9168,1.4002,-1.9361;-.2352,-2.1448,.5575;-1.103,-1.7426,.3108;-.4701,.7389,3.2839;-1.246,1.0266,2.7377;.19,-2.4274,-.2911;-.0569,1.5559,3.585;.4412,-.4068,-3.0036;.7354,-.2459,-3.9069;-2.0723,.5118,-2.2739;-1.1936,.2113,-2.5805;-2.483,1.4134,1.643;-2.5501,.6061,1.0905;-2.0582,2.0554,1.064;.9677,-2.8415,-1.7517;1.9015,-2.7574,-1.5304;.7794,-2.0485,-2.2896;-2.4961,-.8022,.0007;-2.3677,-.3535,-.8754;-3.3233,-1.2896,-.0709; 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 946.0110820338 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 1.927e-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 0.015 sec Total time needed 0.029 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:1.4892,.7622,.4799;2.308,1.6717,1.1348;.4172,1.4304,-.1136;2.2136,.0768,-.4989;1.0123,-.247,1.4728;.4413,.1498,2.2286;.4812,-1.0918,1.0612;1.0484,.0971,-2.449;-1.9168,1.4002,-1.9361;-.2352,-2.1448,.5575;-1.103,-1.7426,.3108;-.4701,.7389,3.2839;-1.246,1.0266,2.7377;.19,-2.4274,-.2911;-.0569,1.5559,3.585;.4412,-.4068,-3.0036;.7354,-.2459,-3.9069;-2.0723,.5118,-2.2739;-1.1936,.2113,-2.5805;-2.483,1.4134,1.643;-2.5501,.6061,1.0905;-2.0582,2.0554,1.064;.9677,-2.8415,-1.7517;1.9015,-2.7574,-1.5304;.7794,-2.0485,-2.2896;-2.4961,-.8022,.0007;-2.3677,-.3535,-.8754;-3.3233,-1.2896,-.0709; 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 1972 GEPOL Volume 1273.3580 GEPOL Surface-area 952.2282 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -934.31560270 946.01108203 -1880.32668474 -3180.21975762 1299.89307288 -0.07979637 -1862.84083233 928.52522963 2.00623610 56.000134571677 56.000134571677 112.000269143354 -59.253650062371 -5.083924882757 -64.337574945128 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 -681.6188 -681.5226 -681.4945 -530.9148 -530.8887 -530.4796 -530.4635 -530.3368 -530.2928 -530.2847 -530.2175 -192.1082 -35.5910 -34.2920 -34.2264 -31.2672 -30.9095 -30.5962 -30.5285 -30.2976 -30.0688 -29.8826 -29.8143 -17.5306 -17.1020 -16.5421 -16.3347 -16.2534 -16.1865 -16.0490 -15.9802 -15.9349 -15.8765 -15.2000 -14.9262 -13.5087 -13.3501 -13.0776 -12.8862 -12.8265 -12.5858 -12.4848 -12.3772 -12.2010 -12.0709 -11.8738 -11.6711 -11.4473 -11.2333 -10.5707 -10.3869 -10.2767 -10.1886 -10.1642 -10.1216 -10.0677 2.6765 3.5213 4.2686 4.4472 5.0223 5.7194 5.8229 6.3162 7.0559 7.3648 7.8529 7.9230 8.0766 8.4036 8.7791 9.1052 9.5855 9.9208 10.2130 10.6087 11.7301 13.0067 13.9132 15.1204 21.6367 22.1630 22.3746 22.8466 23.5290 23.8766 24.1357 24.3769 24.5706 24.9236 25.1734 25.5135 25.7067 26.0115 26.6300 26.7273 27.1353 27.2706 28.0003 28.1831 28.5634 28.8309 29.6740 29.9713 30.0358 30.5193 30.7301 30.9947 31.1790 31.3889 31.9327 32.1317 32.1684 32.5308 32.5456 32.7201 33.0187 33.2289 33.5153 33.6185 34.0178 34.3882 34.8282 35.1800 35.3220 35.4063 36.3498 36.3891 36.6859 36.8339 37.4232 37.8438 38.1496 39.0787 40.5504 41.0911 42.2840 45.1444 46.1696 46.4826 47.2781 47.4462 47.6608 47.7218 47.9100 47.9710 48.0466 48.0768 48.1418 48.2148 48.3445 48.3744 48.3834 48.5974 48.6278 48.6382 48.6840 48.7220 48.9391 49.0918 49.1567 49.2397 50.1488 50.7151 51.7311 51.9607 52.2986 52.6346 53.0715 53.4761 53.8153 54.1759 55.0161 55.2607 56.7082 60.9285 65.0895 66.6773 67.3852 67.7462 67.9533 68.2657 69.0529 69.5213 69.8492 70.0675 72.0288 72.7020 73.7069 73.9529 74.2682 75.0217 75.5274 75.8341 76.9344 81.1193 82.8915 87.9515 88.9716 89.1402 270.3179 687.1182 689.0006 690.4123 693.8118 694.2560 695.7552 696.8751 699.2413 890.5448 891.3662 899.2860 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 0.693688 -0.393505 -0.405990 -0.408179 -0.820446 0.520084 0.527147 0.482556 0.463466 -0.943659 0.476617 -0.905038 0.472923 0.471455 0.472229 -0.858607 0.484846 -0.904051 0.469359 -0.907918 0.466749 0.460479 -0.900340 0.463649 0.465813 -0.895433 0.477964 0.474142 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 4.3063 9.3935 9.4060 9.4082 8.8204 0.4799 0.4729 0.5174 0.5365 8.9437 0.5234 8.9050 0.5271 0.5285 0.5278 8.8586 0.5152 8.9041 0.5306 8.9079 0.5333 0.5395 8.9003 0.5364 0.5342 8.8954 0.5220 0.5259 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 0.6937 -0.3935 -0.4060 -0.4082 -0.8204 0.5201 0.5271 0.4826 0.4635 -0.9437 0.4766 -0.9050 0.4729 0.4715 0.4722 -0.8586 0.4848 -0.9041 0.4694 -0.9079 0.4667 0.4605 -0.9003 0.4636 0.4658 -0.8954 0.4780 0.4741 3.6830 1.0059 0.9953 0.9892 1.8085 0.7510 0.7357 0.7648 0.7716 1.6278 0.7973 1.6644 0.8027 0.8074 0.7624 1.7444 0.7506 1.6493 0.8002 1.6433 0.8051 0.7758 1.6540 0.7707 0.8029 1.7045 0.7955 0.7601 3.6830 1.0059 0.9953 0.9892 1.8085 0.7510 0.7357 0.7648 0.7716 1.6278 0.7973 1.6644 0.8027 0.8074 0.7624 1.7444 0.7506 1.6493 0.8002 1.6433 0.8051 0.7758 1.6540 0.7707 0.8029 1.7045 0.7955 0.7601 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9753 0.9392 0.9133 0.7799 0.5216 0.4477 0.2239 0.2846 0.7192 0.7676 0.6423 0.6325 0.1518 0.6311 0.7613 0.1701 0.1724 0.7494 0.1244 0.1204 0.6751 0.1754 0.6687 0.7682 0.1361 0.7688 0.6817 0.6162 0.7583 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 25 11 12 11 14 12 19 13 22 15 16 15 18 15 24 17 18 17 26 19 20 19 21 20 25 22 23 22 24 25 26 25 27 -0.011617065 -934.232460357972 -16.16521 14.84624 -1.31897 -8.31164 8.82534 0.51371 -5.01370 2.40561 -2.60809 2.96744 7.54264