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:.5983,-1.4157,-.0907;.2378,-.6505,-1.2024;-.3022,-2.4685,.0745;1.8871,-1.9155,-.2691;.5964,-.5943,1.1533;1.2629,.2519,1.112;-.3257,-.2479,1.471;.8357,2.2919,-1.5287;-2.2134,1.7683,-.5832;-1.6298,.3224,1.9279;-1.7192,1.1351,1.3824;2.1019,1.3321,1.0082;1.6506,1.9422,.3712;-2.2906,-.2904,1.5533;2.8977,.9899,.535;.7682,2.857,-.7534;-.1613,2.7481,-.4632;-1.8013,2.355,.0931;-2.4101,3.0903,.2137;-2.8288,.5243,-1.6372;-2.0092,.1847,-2.0055;-3.0936,-.1573,-.9948;4.1571,.1802,-.3482;4.7621,-.1841,.3027;3.6339,-.5783,-.6255;-3.1845,-1.4196,.3959;-2.4308,-1.9942,.2065;-3.8996,-2.0118,.6567; 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 940.6083188203 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 1.968e-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 0.026 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:.5983,-1.4157,-.0907;.2378,-.6505,-1.2024;-.3022,-2.4685,.0745;1.8871,-1.9155,-.2691;.5964,-.5943,1.1533;1.2629,.2519,1.112;-.3257,-.2479,1.471;.8357,2.2919,-1.5287;-2.2134,1.7683,-.5832;-1.6298,.3224,1.9279;-1.7192,1.1351,1.3824;2.1019,1.3321,1.0082;1.6506,1.9422,.3712;-2.2906,-.2904,1.5533;2.8977,.9899,.535;.7682,2.857,-.7534;-.1613,2.7481,-.4632;-1.8013,2.355,.0931;-2.4101,3.0903,.2137;-2.8288,.5243,-1.6372;-2.0092,.1847,-2.0055;-3.0936,-.1573,-.9948;4.1571,.1802,-.3482;4.7621,-.1841,.3027;3.6339,-.5783,-.6255;-3.1845,-1.4196,.3959;-2.4308,-1.9942,.2065;-3.8996,-2.0118,.6567; 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 1973 GEPOL Volume 1260.7848 GEPOL Surface-area 918.6076 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31557855 940.60831882 -1874.92389737 -3169.29904484 1294.37514748 -0.07349807 -1862.83514793 928.51956939 2.00624220 56.000056252271 56.000056252271 112.000112504542 -59.250901362839 -5.082577098058 -64.333478460897 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 -681.7346 -681.6838 -681.6044 -530.8967 -530.7699 -530.5283 -530.5070 -530.3587 -530.3516 -530.3081 -530.2120 -192.2193 -35.6978 -34.4219 -34.3222 -31.2809 -30.7834 -30.6236 -30.5579 -30.3346 -30.2146 -29.9070 -29.8283 -17.6236 -17.0929 -16.5597 -16.3115 -16.2960 -16.1263 -16.0684 -15.9848 -15.9612 -15.8941 -15.2812 -15.0286 -13.5537 -13.4017 -13.0825 -12.9410 -12.8116 -12.7316 -12.5209 -12.3835 -12.2579 -12.1884 -11.8832 -11.7122 -11.5592 -11.2758 -10.5481 -10.3894 -10.3367 -10.2672 -10.1890 -10.1272 -10.0647 2.7300 3.5826 3.9907 4.7843 5.0927 5.6389 6.0410 6.2078 6.8377 7.4366 7.6931 7.7727 8.1675 8.4811 8.9228 9.0396 9.1197 9.8033 10.4025 10.6275 11.6838 13.0145 14.1639 14.8843 21.4217 22.2254 22.7850 23.0729 23.4348 23.8121 23.9063 24.3653 24.4666 25.1180 25.3053 25.7738 25.8456 26.0245 26.3619 26.7416 27.1135 27.3532 27.6978 28.2863 28.7188 28.8360 29.2869 29.7594 29.8400 29.8693 30.6141 30.7166 31.0891 31.4671 31.6308 31.9204 32.1824 32.3495 32.5536 32.7255 33.0206 33.1306 33.3900 33.6899 34.1773 34.3844 34.8624 35.2248 35.4138 36.2115 36.4846 36.6807 36.9769 37.4850 37.8249 38.6667 39.6628 39.7853 40.9244 41.6674 42.4040 45.0368 46.0534 46.6015 47.3968 47.4775 47.6306 47.8245 47.8755 47.9435 47.9996 48.0677 48.1986 48.2250 48.3077 48.3945 48.4277 48.5684 48.6190 48.6612 48.6978 48.9037 48.9620 49.0890 49.2348 49.3874 49.9950 50.5890 51.7054 52.0747 52.5158 52.5931 53.2998 53.3907 53.9675 54.6514 54.7573 55.5349 56.6968 60.8459 65.3830 65.5991 66.9509 66.9696 67.3494 68.1044 68.8188 69.3710 69.7105 70.1417 71.8540 72.8146 72.9597 73.6396 74.1773 74.2287 74.7068 75.8551 77.2100 80.9229 83.1189 87.9534 89.0229 89.1502 270.3540 686.9405 688.5167 690.9492 692.7454 692.9857 695.6607 697.0058 699.3408 890.4644 891.3852 899.2177 -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 0.705580 -0.401527 -0.399727 -0.397607 -0.822075 0.524899 0.518164 0.460837 0.472559 -0.926243 0.468140 -0.939602 0.471594 0.466582 0.471066 -0.906811 0.467960 -0.891078 0.474927 -0.900225 0.460613 0.464136 -0.875771 0.472042 0.469408 -0.866757 0.476429 0.482488 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 4.2944 9.4015 9.3997 9.3976 8.8221 0.4751 0.4818 0.5392 0.5274 8.9262 0.5319 8.9396 0.5284 0.5334 0.5289 8.9068 0.5320 8.8911 0.5251 8.9002 0.5394 0.5359 8.8758 0.5280 0.5306 8.8668 0.5236 0.5175 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 0.7056 -0.4015 -0.3997 -0.3976 -0.8221 0.5249 0.5182 0.4608 0.4726 -0.9262 0.4681 -0.9396 0.4716 0.4666 0.4711 -0.9068 0.4680 -0.8911 0.4749 -0.9002 0.4606 0.4641 -0.8758 0.4720 0.4694 -0.8668 0.4764 0.4825 3.6607 1.0035 1.0027 1.0036 1.8044 0.7380 0.7544 0.7736 0.8004 1.6473 0.8047 1.6324 0.8061 0.8025 0.8042 1.6454 0.8033 1.7064 0.7597 1.6503 0.7802 0.8030 1.6797 0.7617 0.7795 1.7243 0.7727 0.7535 3.6607 1.0035 1.0027 1.0036 1.8044 0.7380 0.7544 0.7736 0.8004 1.6473 0.8047 1.6324 0.8061 0.8025 0.8042 1.6454 0.8033 1.7064 0.7597 1.6503 0.7802 0.8030 1.6797 0.7617 0.7795 1.7243 0.7727 0.7535 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9433 0.9202 0.9295 0.7871 0.4506 0.5059 0.2838 0.2430 0.7699 0.6359 0.1607 0.6638 0.6833 0.1393 0.6312 0.6469 0.1734 0.1178 0.1562 0.6698 0.1335 0.7580 0.7614 0.6953 0.1074 0.7639 0.7370 0.7207 0.7512 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 8 19 9 10 9 13 10 17 11 12 11 14 12 15 13 25 14 22 15 16 16 17 17 18 19 20 19 21 21 25 22 23 22 24 25 26 25 27 -0.011630786 -934.230535951819 -7.68877 5.55079 -2.13798 14.91588 -14.84767 0.06821 2.70169 -2.92412 -0.22243 2.15060 5.46639 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:.6,-1.416,-.0916;.2367,-.6472,-1.1998;-.3004,-2.4698,.0722;1.8891,-1.9172,-.2726;.5993,-.5951,1.1532;1.2679,.2499,1.1128;-.3228,-.248,1.4686;.832,2.2965,-1.5359;-2.2169,1.766,-.5816;-1.6278,.3211,1.9263;-1.7212,1.133,1.3812;2.1048,1.3344,1.0095;1.6497,1.9431,.3726;-2.2886,-.2928,1.5518;2.8996,.9946,.5336;.7663,2.8527,-.7527;-.1631,2.7432,-.4615;-1.8014,2.3545,.0918;-2.4112,3.0894,.2139;-2.8269,.5262,-1.6335;-2.0075,.1858,-2.0067;-3.0914,-.1578,-.9934;4.158,.1795,-.3501;4.7624,-.1753,.3101;3.6394,-.5854,-.6237;-3.184,-1.4178,.3957;-2.4441,-2.0069,.2055;-3.9084,-1.9953,.6595; 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 940.5842449347 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 1.976e-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 0.025 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:.6,-1.416,-.0916;.2367,-.6472,-1.1998;-.3004,-2.4698,.0722;1.8891,-1.9172,-.2726;.5993,-.5951,1.1532;1.2679,.2499,1.1128;-.3228,-.248,1.4686;.832,2.2965,-1.5359;-2.2169,1.766,-.5816;-1.6278,.3211,1.9263;-1.7212,1.133,1.3812;2.1048,1.3344,1.0095;1.6497,1.9431,.3726;-2.2886,-.2928,1.5518;2.8996,.9946,.5336;.7663,2.8527,-.7527;-.1631,2.7432,-.4615;-1.8014,2.3545,.0918;-2.4112,3.0894,.2139;-2.8269,.5262,-1.6335;-2.0075,.1858,-2.0067;-3.0914,-.1578,-.9934;4.158,.1795,-.3501;4.7624,-.1753,.3101;3.6394,-.5854,-.6237;-3.184,-1.4178,.3957;-2.4441,-2.0069,.2055;-3.9084,-1.9953,.6595; 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 1261.0111 GEPOL Surface-area 918.9924 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31571351 940.58424493 -1874.89995845 -3169.30868873 1294.40873028 -0.07352166 -1862.82366246 928.50794895 2.00625494 56.000060947000 56.000060947000 112.000121894001 -59.249188461203 -5.082467791614 -64.331656252816 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 -681.7285 -681.6871 -681.6047 -530.9047 -530.7656 -530.5536 -530.5068 -530.3527 -530.3459 -530.3217 -530.2112 -192.2254 -35.6905 -34.4124 -34.3235 -31.2790 -30.7938 -30.6090 -30.5599 -30.3244 -30.2080 -29.9004 -29.8206 -17.6193 -17.0926 -16.5587 -16.3059 -16.2772 -16.1216 -16.0604 -15.9843 -15.9591 -15.8916 -15.2798 -15.0211 -13.5559 -13.4095 -13.0818 -12.9379 -12.8130 -12.7286 -12.5195 -12.3823 -12.2520 -12.1882 -11.8796 -11.7076 -11.5585 -11.2741 -10.5539 -10.3887 -10.3340 -10.2644 -10.1900 -10.1263 -10.0590 2.7340 3.5776 3.9859 4.7787 5.0828 5.6378 6.0321 6.2006 6.8321 7.4336 7.6814 7.7772 8.1754 8.4749 8.8905 9.0460 9.1355 9.8094 10.3913 10.6146 11.6714 12.9983 14.1242 14.8645 21.4221 22.2290 22.7818 23.0725 23.4384 23.8079 23.9012 24.3623 24.4660 25.0967 25.2925 25.7584 25.8464 26.0188 26.3625 26.7315 27.1236 27.3472 27.6864 28.2782 28.7181 28.8456 29.2910 29.7626 29.8415 29.8868 30.6054 30.7252 31.0900 31.4846 31.6048 31.9271 32.1919 32.3558 32.5605 32.7293 33.0285 33.1238 33.3896 33.6927 34.1729 34.3747 34.8520 35.2062 35.3948 36.2024 36.4740 36.6884 36.9751 37.4759 37.8181 38.6606 39.6315 39.7556 40.9134 41.6433 42.3753 45.0457 46.0221 46.5920 47.3876 47.4838 47.6321 47.8292 47.8783 47.9382 47.9951 48.0708 48.1868 48.2314 48.3066 48.3899 48.4278 48.5574 48.6205 48.6619 48.6998 48.8895 48.9370 49.0708 49.2351 49.3720 49.9797 50.5906 51.7000 52.0687 52.5155 52.5937 53.2881 53.3838 53.9589 54.6341 54.7528 55.5200 56.6966 60.8214 65.3139 65.5850 66.9391 66.9461 67.3294 68.1091 68.8421 69.3944 69.7022 70.1416 71.8417 72.7767 72.9537 73.6197 74.1984 74.2726 74.7355 75.8318 77.1780 80.8785 83.0776 87.9401 88.9744 89.1354 270.3277 686.9169 688.4971 690.9372 692.7542 692.9964 695.6819 697.0051 699.3228 890.4463 891.3628 899.2030 -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 0.706214 -0.401365 -0.400137 -0.398426 -0.822036 0.524728 0.518309 0.460892 0.472850 -0.926458 0.467893 -0.939726 0.471681 0.466762 0.470858 -0.907179 0.468211 -0.891649 0.474773 -0.900302 0.460827 0.464498 -0.876061 0.472125 0.469371 -0.865561 0.476440 0.482469 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 4.2938 9.4014 9.4001 9.3984 8.8220 0.4753 0.4817 0.5391 0.5272 8.9265 0.5321 8.9397 0.5283 0.5332 0.5291 8.9072 0.5318 8.8916 0.5252 8.9003 0.5392 0.5355 8.8761 0.5279 0.5306 8.8656 0.5236 0.5175 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 0.7062 -0.4014 -0.4001 -0.3984 -0.8220 0.5247 0.5183 0.4609 0.4728 -0.9265 0.4679 -0.9397 0.4717 0.4668 0.4709 -0.9072 0.4682 -0.8916 0.4748 -0.9003 0.4608 0.4645 -0.8761 0.4721 0.4694 -0.8656 0.4764 0.4825 3.6601 1.0037 1.0020 1.0027 1.8046 0.7384 0.7543 0.7736 0.8001 1.6471 0.8050 1.6325 0.8060 0.8023 0.8043 1.6450 0.8031 1.7058 0.7598 1.6506 0.7800 0.8026 1.6791 0.7617 0.7796 1.7261 0.7722 0.7535 3.6601 1.0037 1.0020 1.0027 1.8046 0.7384 0.7543 0.7736 0.8001 1.6471 0.8050 1.6325 0.8060 0.8023 0.8043 1.6450 0.8031 1.7058 0.7598 1.6506 0.7800 0.8026 1.6791 0.7617 0.7796 1.7261 0.7722 0.7535 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9435 0.9211 0.9283 0.7867 0.4510 0.5060 0.2838 0.2427 0.7699 0.6345 0.1617 0.6641 0.6829 0.1393 0.6308 0.6474 0.1736 0.1180 0.1558 0.6688 0.1341 0.7581 0.7612 0.6945 0.1078 0.7637 0.7369 0.7220 0.7513 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 8 19 9 10 9 13 10 17 11 12 11 14 12 15 13 25 14 22 15 16 16 17 17 18 19 20 19 21 21 25 22 23 22 24 25 26 25 27 -0.011627652 -934.230679234929 -7.71577 5.54276 -2.17301 14.91823 -14.85158 0.06665 2.71137 -2.93321 -0.22184 2.18533 5.55465 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:.6042,-1.4154,-.0928;.2361,-.6431,-1.1965;-.2936,-2.4721,.0701;1.8943,-1.9163,-.2779;.6057,-.5963,1.1541;1.2732,.2492,1.114;-.3168,-.2501,1.4676;.8263,2.3035,-1.5433;-2.2182,1.7627,-.5833;-1.6249,.316,1.9235;-1.7194,1.1285,1.3806;2.1091,1.3378,1.0087;1.6501,1.9413,.3682;-2.2841,-.2977,1.5442;2.9027,.998,.5315;.7608,2.8466,-.7499;-.1688,2.7348,-.4593;-1.8037,2.3527,.091;-2.4156,3.0863,.2126;-2.8253,.5298,-1.6276;-2.0068,.1904,-2.0069;-3.0868,-.1571,-.9889;4.1629,.1786,-.3528;4.7641,-.1616,.3204;3.6485,-.5939,-.6164;-3.1878,-1.4135,.3951;-2.4682,-2.0267,.2051;-3.9285,-1.9673,.6645; 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 940.5087032597 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 1.987e-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 0.128 sec Total time needed 0.143 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:.6042,-1.4154,-.0928;.2361,-.6431,-1.1965;-.2936,-2.4721,.0701;1.8943,-1.9163,-.2779;.6057,-.5963,1.1541;1.2732,.2492,1.114;-.3168,-.2501,1.4676;.8263,2.3035,-1.5433;-2.2182,1.7627,-.5833;-1.6249,.316,1.9235;-1.7194,1.1285,1.3806;2.1091,1.3378,1.0087;1.6501,1.9413,.3682;-2.2841,-.2977,1.5442;2.9027,.998,.5315;.7608,2.8466,-.7499;-.1688,2.7348,-.4593;-1.8037,2.3527,.091;-2.4156,3.0863,.2126;-2.8253,.5298,-1.6276;-2.0068,.1904,-2.0069;-3.0868,-.1571,-.9889;4.1629,.1786,-.3528;4.7641,-.1616,.3204;3.6485,-.5939,-.6164;-3.1878,-1.4135,.3951;-2.4682,-2.0267,.2051;-3.9285,-1.9673,.6645; 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 1976 GEPOL Volume 1261.2510 GEPOL Surface-area 919.4554 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31575187 940.50870326 -1874.82445513 -3169.21400395 1294.38954882 -0.07375984 -1862.81081399 928.49506211 2.00626895 56.000068057127 56.000068057127 112.000136114253 -59.247564458678 -5.082417088499 -64.329981547177 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 -681.7172 -681.6861 -681.6087 -530.9135 -530.7843 -530.5565 -530.4973 -530.3477 -530.3395 -530.3292 -530.2081 -192.2308 -35.6817 -34.3981 -34.3266 -31.2795 -30.8051 -30.5954 -30.5578 -30.3134 -30.2038 -29.8907 -29.8117 -17.6134 -17.0908 -16.5536 -16.2981 -16.2566 -16.1159 -16.0541 -15.9860 -15.9576 -15.8903 -15.2780 -15.0105 -13.5605 -13.4191 -13.0801 -12.9316 -12.8135 -12.7235 -12.5179 -12.3835 -12.2435 -12.1863 -11.8757 -11.7000 -11.5561 -11.2757 -10.5663 -10.3849 -10.3272 -10.2606 -10.1888 -10.1219 -10.0537 2.7363 3.5729 3.9793 4.7779 5.0776 5.6329 6.0259 6.1822 6.8342 7.4338 7.6672 7.7884 8.1899 8.4789 8.8379 9.0591 9.1637 9.8256 10.3828 10.5903 11.6561 12.9880 14.0679 14.8440 21.4204 22.2270 22.7808 23.0630 23.4444 23.8050 23.9047 24.3599 24.4686 25.0632 25.2794 25.7440 25.8527 26.0170 26.3529 26.7221 27.1409 27.3421 27.6696 28.2687 28.7200 28.8624 29.2968 29.7682 29.8387 29.9138 30.5906 30.7431 31.0958 31.5129 31.5775 31.9421 32.2146 32.3709 32.5668 32.7393 33.0428 33.1255 33.3938 33.7038 34.1729 34.3561 34.8440 35.1798 35.3718 36.1957 36.4581 36.7029 36.9705 37.4724 37.8311 38.6510 39.5813 39.7087 40.8994 41.6210 42.3271 45.0500 45.9871 46.5900 47.3681 47.4963 47.6339 47.8327 47.8808 47.9342 47.9920 48.0778 48.1742 48.2395 48.3008 48.3848 48.4278 48.5436 48.6232 48.6647 48.7040 48.8745 48.9156 49.0555 49.2381 49.3501 49.9538 50.5854 51.6910 52.0642 52.5113 52.5947 53.2706 53.3868 53.9661 54.6221 54.7622 55.5116 56.7008 60.7900 65.2843 65.4906 66.9304 66.9358 67.3330 68.1524 68.8746 69.4313 69.6922 70.1556 71.8382 72.7310 72.9362 73.6093 74.2377 74.3669 74.7825 75.8445 77.1381 80.8192 83.0320 87.9225 88.9218 89.1254 270.3007 686.8681 688.4977 690.9292 692.7909 693.0449 695.7368 697.0171 699.3020 890.4284 891.3376 899.1813 -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 0.706485 -0.400981 -0.400388 -0.399428 -0.822020 0.524385 0.518509 0.460960 0.473237 -0.926958 0.467568 -0.939843 0.471781 0.467091 0.470333 -0.907644 0.468506 -0.892479 0.474497 -0.900307 0.461066 0.465044 -0.876183 0.471973 0.469096 -0.863946 0.476763 0.482882 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 4.2935 9.4010 9.4004 9.3994 8.8220 0.4756 0.4815 0.5390 0.5268 8.9270 0.5324 8.9398 0.5282 0.5329 0.5297 8.9076 0.5315 8.8925 0.5255 8.9003 0.5389 0.5350 8.8762 0.5280 0.5309 8.8639 0.5232 0.5171 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 0.7065 -0.4010 -0.4004 -0.3994 -0.8220 0.5244 0.5185 0.4610 0.4732 -0.9270 0.4676 -0.9398 0.4718 0.4671 0.4703 -0.9076 0.4685 -0.8925 0.4745 -0.9003 0.4611 0.4650 -0.8762 0.4720 0.4691 -0.8639 0.4768 0.4829 3.6600 1.0042 1.0012 1.0016 1.8048 0.7390 0.7541 0.7735 0.7997 1.6465 0.8053 1.6325 0.8057 0.8020 0.8048 1.6444 0.8030 1.7048 0.7601 1.6512 0.7798 0.8022 1.6786 0.7618 0.7800 1.7289 0.7710 0.7530 3.6600 1.0042 1.0012 1.0016 1.8048 0.7390 0.7541 0.7735 0.7997 1.6465 0.8053 1.6325 0.8057 0.8020 0.8048 1.6444 0.8030 1.7048 0.7601 1.6512 0.7798 0.8022 1.6786 0.7618 0.7800 1.7289 0.7710 0.7530 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.9441 0.9234 0.9264 0.7857 0.4518 0.5064 0.2836 0.2423 0.7700 0.6322 0.1636 0.6648 0.6820 0.1390 0.6301 0.6484 0.1741 0.1186 0.1554 0.6674 0.1353 0.7583 0.7611 0.6933 0.1085 0.7638 0.7368 0.7242 0.7508 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 8 19 9 10 9 13 10 17 11 12 11 14 12 15 13 25 14 22 15 16 16 17 17 18 19 20 19 21 21 25 22 23 22 24 25 26 25 27 -0.011624083 -934.230740023917 -7.77261 5.54304 -2.22956 14.91550 -14.85297 0.06253 2.72259 -2.94653 -0.22394 2.24165 5.69783 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:.6102,-1.4153,-.0937;.239,-.6412,-1.1946;-.2847,-2.4741,.0692;1.9015,-1.9139,-.2812;.6128,-.598,1.155;1.2782,.248,1.1145;-.3104,-.2529,1.4668;.8207,2.3054,-1.5465;-2.2221,1.7585,-.5823;-1.6221,.3098,1.9198;-1.7175,1.1236,1.3793;2.1122,1.3408,1.006;1.6482,1.9413,.3655;-2.2797,-.3037,1.5365;2.9042,1.0023,.5258;.7555,2.8418,-.749;-.1744,2.729,-.4581;-1.8056,2.3513,.0899;-2.4182,3.0842,.2118;-2.8241,.5329,-1.6238;-2.0065,.1946,-2.0057;-3.0836,-.1552,-.9848;4.1701,.1786,-.3516;4.7678,-.1547,.3276;3.6566,-.5965,-.6095;-3.1954,-1.4084,.3947;-2.4928,-2.042,.2062;-3.9506,-1.9411,.668; 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 940.3591797485 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 1.994e-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 0.013 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:.6102,-1.4153,-.0937;.239,-.6412,-1.1946;-.2847,-2.4741,.0692;1.9015,-1.9139,-.2812;.6128,-.598,1.155;1.2782,.248,1.1145;-.3104,-.2529,1.4668;.8207,2.3054,-1.5465;-2.2221,1.7585,-.5823;-1.6221,.3098,1.9198;-1.7175,1.1236,1.3793;2.1122,1.3408,1.006;1.6482,1.9413,.3655;-2.2797,-.3037,1.5365;2.9042,1.0023,.5258;.7555,2.8418,-.749;-.1744,2.729,-.4581;-1.8056,2.3513,.0899;-2.4182,3.0842,.2118;-2.8241,.5329,-1.6238;-2.0065,.1946,-2.0057;-3.0836,-.1552,-.9848;4.1701,.1786,-.3516;4.7678,-.1547,.3276;3.6566,-.5965,-.6095;-3.1954,-1.4084,.3947;-2.4928,-2.042,.2062;-3.9506,-1.9411,.668; 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 1979 GEPOL Volume 1261.5004 GEPOL Surface-area 920.0332 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31572873 940.35917975 -1874.67490848 -3168.94536976 1294.27046128 -0.07404151 -1862.80796592 928.49223718 2.00627199 56.000072652947 56.000072652947 112.000145305894 -59.247356793584 -5.082472112269 -64.329828905853 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 -681.7038 -681.6826 -681.6115 -530.9201 -530.8056 -530.5432 -530.4873 -530.3395 -530.3350 -530.3313 -530.2011 -192.2288 -35.6767 -34.3881 -34.3284 -31.2809 -30.8127 -30.5916 -30.5562 -30.3085 -30.2045 -29.8840 -29.8049 -17.6082 -17.0916 -16.5493 -16.2936 -16.2506 -16.1118 -16.0535 -15.9909 -15.9566 -15.8909 -15.2765 -15.0038 -13.5645 -13.4254 -13.0786 -12.9265 -12.8150 -12.7190 -12.5153 -12.3837 -12.2361 -12.1828 -11.8712 -11.6935 -11.5523 -11.2786 -10.5772 -10.3805 -10.3217 -10.2569 -10.1890 -10.1184 -10.0476 2.7360 3.5723 3.9770 4.7807 5.0816 5.6297 6.0250 6.1662 6.8418 7.4329 7.6583 7.7942 8.2039 8.4903 8.8039 9.0700 9.1884 9.8429 10.3801 10.5770 11.6460 12.9893 14.0335 14.8406 21.4210 22.2229 22.7791 23.0565 23.4488 23.8006 23.9069 24.3525 24.4713 25.0368 25.2725 25.7412 25.8622 26.0156 26.3406 26.7238 27.1535 27.3468 27.6563 28.2617 28.7185 28.8723 29.2962 29.7724 29.8357 29.9348 30.5832 30.7626 31.1016 31.5341 31.5737 31.9507 32.2310 32.3830 32.5722 32.7483 33.0537 33.1294 33.4021 33.7142 34.1717 34.3432 34.8408 35.1645 35.3745 36.1947 36.4518 36.7133 36.9677 37.4723 37.8445 38.6455 39.5221 39.6672 40.8872 41.5910 42.2900 45.0587 45.9746 46.5890 47.3454 47.5057 47.6408 47.8365 47.8804 47.9330 47.9923 48.0836 48.1675 48.2477 48.2935 48.3794 48.4257 48.5347 48.6237 48.6719 48.7051 48.8727 48.9128 49.0536 49.2426 49.3346 49.9371 50.5832 51.6857 52.0615 52.5035 52.5913 53.2617 53.3898 53.9815 54.6166 54.7697 55.5181 56.7141 60.7710 65.3047 65.3871 66.9400 66.9487 67.3569 68.2044 68.9086 69.4764 69.6946 70.1739 71.8562 72.7243 72.9172 73.6145 74.2827 74.4331 74.8408 75.8611 77.1065 80.7842 83.0066 87.9228 88.9077 89.1229 270.2966 686.8207 688.5120 690.9307 692.8272 693.0950 695.7845 697.0279 699.2877 890.4293 891.3296 899.1776 -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 0.705873 -0.400596 -0.400181 -0.400021 -0.821931 0.524123 0.518688 0.460928 0.473549 -0.927406 0.467291 -0.940113 0.471831 0.467401 0.469973 -0.908067 0.468752 -0.893205 0.474257 -0.900285 0.461247 0.465522 -0.876244 0.471758 0.468826 -0.862379 0.477036 0.483371 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 4.2941 9.4006 9.4002 9.4000 8.8219 0.4759 0.4813 0.5391 0.5265 8.9274 0.5327 8.9401 0.5282 0.5326 0.5300 8.9081 0.5312 8.8932 0.5257 8.9003 0.5388 0.5345 8.8762 0.5282 0.5312 8.8624 0.5230 0.5166 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 0.7059 -0.4006 -0.4002 -0.4000 -0.8219 0.5241 0.5187 0.4609 0.4735 -0.9274 0.4673 -0.9401 0.4718 0.4674 0.4700 -0.9081 0.4688 -0.8932 0.4743 -0.9003 0.4612 0.4655 -0.8762 0.4718 0.4688 -0.8624 0.4770 0.4834 3.6611 1.0047 1.0009 1.0009 1.8051 0.7395 0.7539 0.7736 0.7993 1.6460 0.8055 1.6322 0.8057 0.8018 0.8050 1.6439 0.8029 1.7039 0.7603 1.6518 0.7795 0.8018 1.6782 0.7620 0.7805 1.7316 0.7698 0.7524 3.6611 1.0047 1.0009 1.0009 1.8051 0.7395 0.7539 0.7736 0.7993 1.6460 0.8055 1.6322 0.8057 0.8018 0.8050 1.6439 0.8029 1.7039 0.7603 1.6518 0.7795 0.8018 1.6782 0.7620 0.7805 1.7316 0.7698 0.7524 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.9447 0.9263 0.9252 0.7847 0.4528 0.5068 0.2831 0.2419 0.7700 0.6302 0.1652 0.6654 0.6810 0.1386 0.6295 0.6491 0.1746 0.1193 0.1549 0.6662 0.1363 0.7585 0.7610 0.6921 0.1091 0.7640 0.7368 0.7263 0.7503 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 8 19 9 10 9 13 10 17 11 12 11 14 12 15 13 25 14 22 15 16 16 17 17 18 19 20 19 21 21 25 22 23 22 24 25 26 25 27 -0.011619070 -934.230775742683 -7.85191 5.55999 -2.29192 14.91430 -14.85847 0.05583 2.73293 -2.95378 -0.22085 2.30321 5.85430 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:.6427,-1.4166,-.0974;.2576,-.6367,-1.1871;-.2369,-2.4847,.0659;1.9408,-1.8998,-.2946;.6459,-.6061,1.1589;1.2986,.2439,1.1146;-.2817,-.268,1.4623;.7931,2.3158,-1.5595;-2.2298,1.7454,-.5833;-1.6087,.278,1.9022;-1.7065,1.1002,1.3755;2.1235,1.3553,.9903;1.6451,1.9388,.3415;-2.261,-.332,1.5007;2.9151,1.0195,.5098;.7287,2.824,-.7443;-.2021,2.7054,-.4529;-1.8155,2.3446,.0903;-2.4312,3.0752,.2093;-2.821,.5464,-1.6044;-2.0086,.2134,-2.0008;-3.0726,-.1489,-.9679;4.2025,.1792,-.3467;4.7869,-.1208,.3587;3.694,-.6083,-.5755;-3.2348,-1.3861,.3933;-2.6151,-2.1166,.2134;-4.0599,-1.8154,.6833; 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 939.3431423839 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.024e-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:.6427,-1.4166,-.0974;.2576,-.6367,-1.1871;-.2369,-2.4847,.0659;1.9408,-1.8998,-.2946;.6459,-.6061,1.1589;1.2986,.2439,1.1146;-.2817,-.268,1.4623;.7931,2.3158,-1.5595;-2.2298,1.7454,-.5833;-1.6087,.278,1.9022;-1.7065,1.1002,1.3755;2.1235,1.3553,.9903;1.6451,1.9388,.3415;-2.261,-.332,1.5007;2.9151,1.0195,.5098;.7287,2.824,-.7443;-.2021,2.7054,-.4529;-1.8155,2.3446,.0903;-2.4312,3.0752,.2093;-2.821,.5464,-1.6044;-2.0086,.2134,-2.0008;-3.0726,-.1489,-.9679;4.2025,.1792,-.3467;4.7869,-.1208,.3587;3.694,-.6083,-.5755;-3.2348,-1.3861,.3933;-2.6151,-2.1166,.2134;-4.0599,-1.8154,.6833; 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 1979 GEPOL Volume 1264.0067 GEPOL Surface-area 922.5407 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31528218 939.34314238 -1873.65842457 -3167.10315287 1293.44472830 -0.07561188 -1862.77131982 928.45603764 2.00631074 56.000089409849 56.000089409849 112.000178819697 -59.242965613296 -5.082485769323 -64.325451382619 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 -681.6759 -681.6542 -681.6179 -530.9467 -530.9114 -530.5219 -530.4446 -530.3466 -530.3158 -530.3031 -530.1817 -192.2213 -35.6636 -34.3602 -34.3336 -31.2866 -30.7783 -30.5768 -30.5200 -30.2820 -30.2049 -29.8523 -29.7717 -17.5883 -17.0965 -16.4517 -16.2699 -16.2231 -16.0993 -16.0668 -15.9984 -15.9552 -15.8833 -15.2694 -14.9842 -13.5833 -13.4384 -13.0717 -12.9073 -12.8075 -12.7041 -12.5062 -12.3844 -12.2023 -12.1663 -11.8543 -11.6607 -11.5378 -11.2897 -10.5981 -10.3655 -10.3036 -10.2412 -10.1862 -10.0984 -10.0270 2.7134 3.5464 3.9498 4.7904 5.0898 5.5823 5.9708 6.0981 6.8647 7.3864 7.6116 7.8255 8.2569 8.5319 8.6643 9.1160 9.3030 9.9147 10.3752 10.5331 11.5994 12.9888 13.8887 14.8363 21.4251 22.2019 22.7728 23.0213 23.4614 23.7601 23.9322 24.2943 24.4737 24.9132 25.2197 25.7205 25.8948 25.9862 26.2513 26.6869 27.1711 27.3449 27.5615 28.2276 28.6938 28.9293 29.2720 29.7913 29.8496 30.0241 30.5553 30.8238 31.1448 31.5464 31.6036 31.9791 32.3048 32.4191 32.5673 32.7858 33.0735 33.1658 33.4317 33.7597 34.1602 34.2798 34.8254 35.1182 35.3690 36.1908 36.4165 36.7407 36.9445 37.4518 37.8978 38.5521 38.9612 39.5282 40.8243 41.4738 42.1682 45.0995 45.9411 46.5420 47.2184 47.5491 47.6737 47.8623 47.8804 47.9512 47.9983 48.1147 48.1699 48.2494 48.2918 48.3656 48.4215 48.5194 48.6327 48.7047 48.7237 48.8853 48.9154 49.0541 49.2608 49.2849 49.8783 50.5933 51.6783 52.0476 52.4751 52.5864 53.2496 53.4107 54.0609 54.6058 54.7982 55.5437 56.7747 60.6816 64.7864 65.4008 66.9533 67.0372 67.5064 68.4213 69.0235 69.6065 69.7223 70.2479 71.8710 72.3105 72.8248 73.6407 74.4509 74.7063 75.1421 75.9916 76.9971 80.6317 82.9006 87.9362 88.8812 89.1071 270.2891 686.5829 688.5605 690.9318 692.9801 693.2959 696.0043 697.0678 699.2348 890.4466 891.2950 899.1703 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 0.702650 -0.399270 -0.398405 -0.402066 -0.821685 0.523017 0.519517 0.460917 0.474961 -0.929382 0.466291 -0.941389 0.472035 0.468663 0.468246 -0.909999 0.469706 -0.896162 0.473331 -0.900535 0.462186 0.467331 -0.877298 0.471032 0.467843 -0.855730 0.478775 0.485419 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 4.2974 9.3993 9.3984 9.4021 8.8217 0.4770 0.4805 0.5391 0.5250 8.9294 0.5337 8.9414 0.5280 0.5313 0.5318 8.9100 0.5303 8.8962 0.5267 8.9005 0.5378 0.5327 8.8773 0.5290 0.5322 8.8557 0.5212 0.5146 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 0.7026 -0.3993 -0.3984 -0.4021 -0.8217 0.5230 0.5195 0.4609 0.4750 -0.9294 0.4663 -0.9414 0.4720 0.4687 0.4682 -0.9100 0.4697 -0.8962 0.4733 -0.9005 0.4622 0.4673 -0.8773 0.4710 0.4678 -0.8557 0.4788 0.4854 3.6665 1.0060 1.0009 0.9987 1.8064 0.7417 0.7529 0.7735 0.7977 1.6435 0.8063 1.6302 0.8052 0.8009 0.8065 1.6417 0.8026 1.7003 0.7612 1.6536 0.7782 0.8006 1.6758 0.7626 0.7823 1.7426 0.7641 0.7503 3.6665 1.0060 1.0009 0.9987 1.8064 0.7417 0.7529 0.7735 0.7977 1.6435 0.8063 1.6302 0.8052 0.8009 0.8065 1.6417 0.8026 1.7003 0.7612 1.6536 0.7782 0.8006 1.6758 0.7626 0.7823 1.7426 0.7641 0.7503 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.9473 0.9405 0.9201 0.7798 0.4580 0.5082 0.2803 0.2399 0.7700 0.6219 0.1717 0.6678 0.6769 0.1369 0.6268 0.6528 0.1767 0.1221 0.1527 0.6607 0.1411 0.7591 0.7608 0.6869 0.1126 0.7647 0.7361 0.7348 0.7478 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 8 19 9 10 9 13 10 17 11 12 11 14 12 15 13 25 14 22 15 16 16 17 17 18 19 20 19 21 21 25 22 23 22 24 25 26 25 27 -0.011584453 -934.230545359943 -8.25557 5.68231 -2.57325 14.91781 -14.89135 0.02646 2.77027 -2.98474 -0.21448 2.58231 6.56372 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:.6273,-1.4168,-.095;.2504,-.6414,-1.192;-.26,-2.4796,.0685;1.9221,-1.9064,-.2857;.6285,-.6021,1.1568;1.2867,.2464,1.1139;-.2972,-.2609,1.4647;.8077,2.3078,-1.5509;-2.2249,1.7534,-.5822;-1.6163,.2936,1.9107;-1.7119,1.1122,1.3776;2.1168,1.3472,.9971;1.6466,1.9405,.3535;-2.2729,-.317,1.52;2.9092,1.01,.5176;.7432,2.8346,-.7482;-.1871,2.7198,-.4566;-1.8098,2.3486,.0912;-2.4229,3.0811,.2113;-2.8238,.5388,-1.6154;-2.0087,.2021,-2.0021;-3.0816,-.1516,-.9773;4.1867,.1789,-.3477;4.7783,-.1419,.3406;3.6738,-.5996,-.5931;-3.2226,-1.3974,.3955;-2.5498,-2.0608,.2099;-3.9984,-1.8944,.6728; 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 939.7412389110 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.006e-02 Time for diagonalization 0.015 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 0.031 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:.6273,-1.4168,-.095;.2504,-.6414,-1.192;-.26,-2.4796,.0685;1.9221,-1.9064,-.2857;.6285,-.6021,1.1568;1.2867,.2464,1.1139;-.2972,-.2609,1.4647;.8077,2.3078,-1.5509;-2.2249,1.7534,-.5822;-1.6163,.2936,1.9107;-1.7119,1.1122,1.3776;2.1168,1.3472,.9971;1.6466,1.9405,.3535;-2.2729,-.317,1.52;2.9092,1.01,.5176;.7432,2.8346,-.7482;-.1871,2.7198,-.4566;-1.8098,2.3486,.0912;-2.4229,3.0811,.2113;-2.8238,.5388,-1.6154;-2.0087,.2021,-2.0021;-3.0816,-.1516,-.9773;4.1867,.1789,-.3477;4.7783,-.1419,.3406;3.6738,-.5996,-.5931;-3.2226,-1.3974,.3955;-2.5498,-2.0608,.2099;-3.9984,-1.8944,.6728; 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 1976 GEPOL Volume 1262.1539 GEPOL Surface-area 921.3605 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31551913 939.74123891 -1874.05675805 -3167.74513763 1293.68837959 -0.07475250 -1862.82090196 928.50538283 2.00625751 56.000075851816 56.000075851816 112.000151703633 -59.249455810135 -5.082720381560 -64.332176191695 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 -681.6796 -681.6720 -681.6124 -530.9344 -530.8176 -530.5271 -530.4675 -530.3400 -530.3308 -530.3173 -530.1920 -192.2203 -35.6716 -34.3761 -34.3288 -31.2850 -30.8432 -30.5922 -30.5618 -30.3062 -30.2103 -29.8766 -29.7930 -17.5988 -17.0952 -16.5677 -16.2924 -16.2490 -16.1107 -16.0617 -16.0000 -15.9603 -15.8920 -15.2744 -14.9960 -13.5748 -13.4313 -13.0748 -12.9175 -12.8176 -12.7109 -12.5109 -12.3855 -12.2270 -12.1746 -11.8627 -11.6838 -11.5436 -11.2841 -10.5985 -10.3743 -10.3153 -10.2519 -10.1901 -10.1104 -10.0394 2.7357 3.5777 3.9804 4.7863 5.0947 5.6289 6.0270 6.1497 6.8575 7.4330 7.6428 7.8037 8.2296 8.5128 8.7694 9.0887 9.2320 9.8765 10.3854 10.5605 11.6272 12.9979 13.9907 14.8530 21.4268 22.2151 22.7773 23.0393 23.4554 23.7972 23.9178 24.3302 24.4758 24.9960 25.2604 25.7422 25.8834 26.0174 26.3310 26.7434 27.1842 27.3580 27.6360 28.2523 28.7097 28.8910 29.2855 29.7787 29.8303 29.9588 30.5731 30.7841 31.1205 31.5635 31.5759 31.9567 32.2634 32.4211 32.5780 32.7555 33.0582 33.1598 33.4197 33.7370 34.1644 34.3322 34.8383 35.1624 35.3869 36.1962 36.4392 36.7205 36.9606 37.4713 37.8721 38.6226 39.3183 39.5955 40.8637 41.5478 42.2272 45.0815 45.9788 46.5763 47.2868 47.5255 47.6551 47.8464 47.8761 47.9283 47.9907 48.0898 48.1553 48.2515 48.2793 48.3689 48.4207 48.5227 48.6238 48.6863 48.7072 48.8797 48.9256 49.0583 49.2508 49.3130 49.9129 50.5865 51.6822 52.0581 52.4842 52.5795 53.2503 53.4003 54.0250 54.6138 54.7822 55.5372 56.7431 60.7355 65.2774 65.3896 66.9645 67.0120 67.4318 68.3135 68.9591 69.5397 69.7070 70.2074 71.8851 72.7601 72.9584 73.6588 74.3544 74.5564 74.9424 75.9257 77.0586 80.7257 82.9718 87.9421 88.9219 89.1221 270.3069 686.7489 688.5435 690.9418 692.8955 693.1743 695.8741 697.0418 699.2639 890.4513 891.3301 899.1899 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 0.703813 -0.400063 -0.398990 -0.400666 -0.821899 0.523660 0.519149 0.460898 0.474119 -0.928154 0.466968 -0.940726 0.471896 0.468015 0.469193 -0.908938 0.469114 -0.894351 0.473897 -0.900330 0.461705 0.466386 -0.876793 0.471398 0.468368 -0.859215 0.477306 0.484241 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 4.2962 9.4001 9.3990 9.4007 8.8219 0.4763 0.4809 0.5391 0.5259 8.9282 0.5330 8.9407 0.5281 0.5320 0.5308 8.9089 0.5309 8.8944 0.5261 8.9003 0.5383 0.5336 8.8768 0.5286 0.5316 8.8592 0.5227 0.5158 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 0.7038 -0.4001 -0.3990 -0.4007 -0.8219 0.5237 0.5191 0.4609 0.4741 -0.9282 0.4670 -0.9407 0.4719 0.4680 0.4692 -0.9089 0.4691 -0.8944 0.4739 -0.9003 0.4617 0.4664 -0.8768 0.4714 0.4684 -0.8592 0.4773 0.4842 3.6643 1.0051 1.0011 1.0003 1.8056 0.7405 0.7533 0.7736 0.7987 1.6450 0.8057 1.6311 0.8055 0.8013 0.8057 1.6430 0.8029 1.7025 0.7607 1.6527 0.7788 0.8011 1.6770 0.7623 0.7813 1.7365 0.7674 0.7515 3.6643 1.0051 1.0011 1.0003 1.8056 0.7405 0.7533 0.7736 0.7987 1.6450 0.8057 1.6311 0.8055 0.8013 0.8057 1.6430 0.8029 1.7025 0.7607 1.6527 0.7788 0.8011 1.6770 0.7623 0.7813 1.7365 0.7674 0.7515 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.9459 0.9338 0.9231 0.7822 0.4554 0.5074 0.2815 0.2408 0.7700 0.6269 0.1678 0.6664 0.6795 0.1378 0.6284 0.6508 0.1755 0.1201 0.1538 0.6639 0.1385 0.7587 0.7609 0.6901 0.1102 0.7644 0.7364 0.7312 0.7495 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 8 19 9 10 9 13 10 17 11 12 11 14 12 15 13 25 14 22 15 16 16 17 17 18 19 20 19 21 21 25 22 23 22 24 25 26 25 27 -0.011600080 -934.230799752822 -8.05018 5.63731 -2.41287 14.92393 -14.87893 0.04499 2.74545 -2.96310 -0.21765 2.42309 6.15899 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:.6367,-1.4186,-.0955;.2573,-.6433,-1.1914;-.2466,-2.4834,.0684;1.9336,-1.9031,-.287;.6362,-.6042,1.1573;1.2908,.2455,1.1129;-.2911,-.2654,1.4631;.8005,2.3091,-1.5543;-2.2272,1.7516,-.5796;-1.6128,.2854,1.9063;-1.7092,1.1063,1.3771;2.1192,1.3503,.9922;1.6449,1.9412,.3492;-2.27,-.3233,1.5137;2.9116,1.0149,.5119;.7375,2.832,-.749;-.1926,2.7167,-.4562;-1.8112,2.3477,.0931;-2.4238,3.0806,.2131;-2.8234,.5411,-1.6124;-2.0096,.2037,-2.0007;-3.0823,-.1495,-.9748;4.1954,.1793,-.3465;4.7837,-.1337,.3482;3.6823,-.6015,-.5841;-3.2344,-1.3923,.395;-2.5811,-2.0765,.2101;-4.0252,-1.8656,.6755; 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 939.2875776727 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.012e-02 Time for diagonalization 0.015 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.030 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:.6367,-1.4186,-.0955;.2573,-.6433,-1.1914;-.2466,-2.4834,.0684;1.9336,-1.9031,-.287;.6362,-.6042,1.1573;1.2908,.2455,1.1129;-.2911,-.2654,1.4631;.8005,2.3091,-1.5543;-2.2272,1.7516,-.5796;-1.6128,.2854,1.9063;-1.7092,1.1063,1.3771;2.1192,1.3503,.9922;1.6449,1.9412,.3492;-2.27,-.3233,1.5137;2.9116,1.0149,.5119;.7375,2.832,-.749;-.1926,2.7167,-.4562;-1.8112,2.3477,.0931;-2.4238,3.0806,.2131;-2.8234,.5411,-1.6124;-2.0096,.2037,-2.0007;-3.0823,-.1495,-.9748;4.1954,.1793,-.3465;4.7837,-.1337,.3482;3.6823,-.6015,-.5841;-3.2344,-1.3923,.395;-2.5811,-2.0765,.2101;-4.0252,-1.8656,.6755; 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 1975 GEPOL Volume 1262.8193 GEPOL Surface-area 922.2765 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.4s -934.31540172 939.28757767 -1873.60297939 -3166.88162615 1293.27864675 -0.07511513 -1862.82064627 928.50524455 2.00625754 56.000077561683 56.000077561683 112.000155123367 -59.249374880977 -5.082708301411 -64.332083182387 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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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.6789 -681.6665 -681.6098 -530.9359 -530.8433 -530.5239 -530.4645 -530.3386 -530.3279 -530.3116 -530.1875 -192.2160 -35.6701 -34.3745 -34.3271 -31.2845 -30.8429 -30.5885 -30.5589 -30.3021 -30.2093 -29.8735 -29.7872 -17.5940 -17.0965 -16.5566 -16.2932 -16.2473 -16.1087 -16.0643 -16.0020 -15.9629 -15.8895 -15.2721 -14.9944 -13.5796 -13.4317 -13.0715 -12.9133 -12.8183 -12.7066 -12.5081 -12.3860 -12.2206 -12.1704 -11.8602 -11.6784 -11.5402 -11.2842 -10.6061 -10.3715 -10.3123 -10.2498 -10.1894 -10.1079 -10.0351 2.7314 3.5737 3.9756 4.7860 5.0965 5.6219 6.0185 6.1354 6.8599 7.4209 7.6306 7.8053 8.2394 8.5204 8.7462 9.0947 9.2459 9.8872 10.3854 10.5539 11.6166 12.9972 13.9673 14.8568 21.4328 22.2143 22.7776 23.0361 23.4562 23.7914 23.9185 24.3150 24.4784 24.9774 25.2518 25.7397 25.8915 26.0144 26.3164 26.7387 27.1878 27.3572 27.6186 28.2450 28.6975 28.9011 29.2738 29.7792 29.8335 29.9768 30.5691 30.7938 31.1275 31.5663 31.5756 31.9556 32.2741 32.4262 32.5747 32.7559 33.0537 33.1641 33.4247 33.7424 34.1582 34.3186 34.8358 35.1544 35.3872 36.1955 36.4334 36.7185 36.9541 37.4665 37.8762 38.6015 39.1598 39.5681 40.8509 41.5140 42.1981 45.0934 45.9811 46.5594 47.2556 47.5335 47.6628 47.8562 47.8742 47.9311 47.9924 48.0932 48.1517 48.2484 48.2780 48.3667 48.4197 48.5179 48.6250 48.6925 48.7094 48.8853 48.9309 49.0625 49.2572 49.3033 49.9027 50.5940 51.6870 52.0571 52.4737 52.5721 53.2453 53.4050 54.0435 54.6136 54.7840 55.5433 56.7553 60.7138 65.1782 65.4120 66.9718 67.0369 67.4555 68.3470 68.9800 69.5613 69.7108 70.2172 71.8789 72.7255 72.9303 73.6644 74.3844 74.5865 74.9835 75.9406 77.0395 80.6972 82.9507 87.9491 88.9316 89.1164 270.3111 686.6947 688.5521 690.9303 692.9152 693.1983 695.9006 697.0405 699.2529 890.4599 891.3250 899.1927 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 0.702934 -0.400011 -0.398363 -0.400895 -0.821915 0.523446 0.519391 0.460844 0.474314 -0.928414 0.466846 -0.941000 0.471953 0.468312 0.468834 -0.909268 0.469254 -0.894764 0.473823 -0.900387 0.461766 0.466653 -0.877147 0.471234 0.468185 -0.858065 0.477846 0.484594 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 4.2971 9.4000 9.3984 9.4009 8.8219 0.4766 0.4806 0.5392 0.5257 8.9284 0.5332 8.9410 0.5280 0.5317 0.5312 8.9093 0.5307 8.8948 0.5262 8.9004 0.5382 0.5333 8.8771 0.5288 0.5318 8.8581 0.5222 0.5154 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 0.7029 -0.4000 -0.3984 -0.4009 -0.8219 0.5234 0.5194 0.4608 0.4743 -0.9284 0.4668 -0.9410 0.4720 0.4683 0.4688 -0.9093 0.4693 -0.8948 0.4738 -0.9004 0.4618 0.4667 -0.8771 0.4712 0.4682 -0.8581 0.4778 0.4846 3.6657 1.0050 1.0013 1.0001 1.8058 0.7409 0.7530 0.7736 0.7985 1.6447 0.8058 1.6306 0.8055 0.8010 0.8060 1.6426 0.8028 1.7020 0.7608 1.6528 0.7787 0.8009 1.6764 0.7624 0.7818 1.7384 0.7660 0.7511 3.6657 1.0050 1.0013 1.0001 1.8058 0.7409 0.7530 0.7736 0.7985 1.6447 0.8058 1.6306 0.8055 0.8010 0.8060 1.6426 0.8028 1.7020 0.7608 1.6528 0.7787 0.8009 1.6764 0.7624 0.7818 1.7384 0.7660 0.7511 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.9462 0.9375 0.9221 0.7810 0.4568 0.5076 0.2807 0.2404 0.7700 0.6258 0.1686 0.6668 0.6790 0.1374 0.6280 0.6516 0.1758 0.1203 0.1534 0.6630 0.1392 0.7587 0.7611 0.6894 0.1107 0.7646 0.7361 0.7332 0.7490 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 8 19 9 10 9 13 10 17 11 12 11 14 12 15 13 25 14 22 15 16 16 17 17 18 19 20 19 21 21 25 22 23 22 24 25 26 25 27 -0.011585115 -934.230807035962 -8.16864 5.68212 -2.48653 14.93951 -14.89477 0.04473 2.75585 -2.96236 -0.20651 2.49549 6.34302 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:.6367,-1.4186,-.0955;.2573,-.6433,-1.1914;-.2466,-2.4834,.0684;1.9336,-1.9031,-.287;.6362,-.6042,1.1573;1.2908,.2455,1.1129;-.2911,-.2654,1.4631;.8005,2.3091,-1.5543;-2.2272,1.7516,-.5796;-1.6128,.2854,1.9063;-1.7092,1.1063,1.3771;2.1192,1.3503,.9922;1.6449,1.9412,.3492;-2.27,-.3233,1.5137;2.9116,1.0149,.5119;.7375,2.832,-.749;-.1926,2.7167,-.4562;-1.8112,2.3477,.0931;-2.4238,3.0806,.2131;-2.8234,.5411,-1.6124;-2.0096,.2037,-2.0007;-3.0823,-.1495,-.9748;4.1954,.1793,-.3465;4.7837,-.1337,.3482;3.6823,-.6015,-.5841;-3.2344,-1.3923,.395;-2.5811,-2.0765,.2101;-4.0252,-1.8656,.6755; 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 939.2875776727 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.012e-02 Time for diagonalization 0.015 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.020 sec Total time needed 0.036 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:.6367,-1.4186,-.0955;.2573,-.6433,-1.1914;-.2466,-2.4834,.0684;1.9336,-1.9031,-.287;.6362,-.6042,1.1573;1.2908,.2455,1.1129;-.2911,-.2654,1.4631;.8005,2.3091,-1.5543;-2.2272,1.7516,-.5796;-1.6128,.2854,1.9063;-1.7092,1.1063,1.3771;2.1192,1.3503,.9922;1.6449,1.9412,.3492;-2.27,-.3233,1.5137;2.9116,1.0149,.5119;.7375,2.832,-.749;-.1926,2.7167,-.4562;-1.8112,2.3477,.0931;-2.4238,3.0806,.2131;-2.8234,.5411,-1.6124;-2.0096,.2037,-2.0007;-3.0823,-.1495,-.9748;4.1954,.1793,-.3465;4.7837,-.1337,.3482;3.6823,-.6015,-.5841;-3.2344,-1.3923,.395;-2.5811,-2.0765,.2101;-4.0252,-1.8656,.6755; 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 1975 GEPOL Volume 1262.8193 GEPOL Surface-area 922.2765 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -934.31538423 939.28757767 -1873.60296190 -3166.88066768 1293.27770578 -0.07511549 -1862.81944854 928.50406431 2.00625880 56.000077561039 56.000077561039 112.000155122077 -59.249342747648 -5.082707301681 -64.332050049329 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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68.3471 68.9800 69.5615 69.7107 70.2170 71.8792 72.7264 72.9310 73.6644 74.3844 74.5866 74.9836 75.9407 77.0392 80.6969 82.9504 87.9491 88.9315 89.1167 270.3106 686.6971 688.5531 690.9327 692.9160 693.1977 695.9010 697.0405 699.2521 890.4608 891.3270 899.1940 -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 0.702905 -0.400007 -0.398317 -0.400908 -0.821931 0.523446 0.519399 0.460843 0.474308 -0.928432 0.466849 -0.940995 0.471950 0.468320 0.468826 -0.909276 0.469254 -0.894753 0.473817 -0.900403 0.461772 0.466662 -0.877138 0.471227 0.468173 -0.857968 0.477784 0.484590 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 4.2971 9.4000 9.3983 9.4009 8.8219 0.4766 0.4806 0.5392 0.5257 8.9284 0.5332 8.9410 0.5280 0.5317 0.5312 8.9093 0.5307 8.8948 0.5262 8.9004 0.5382 0.5333 8.8771 0.5288 0.5318 8.8580 0.5222 0.5154 5.0000 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