Orca 5.0.2 RELEASE 1 2 3 4 5 11s6p2d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s3p2d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d 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 F F F O O O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 1 1 1 2 2 2 2 2 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 415.2343095999997 AuxInfo=1/0/N:22,21,20,30,19,24,25,27,28,17,15,16,12,23,29,10,13,11,18,14,26,31,1,2,3,9,8,6,5,4,7/E:(6,7)(8,9)(23,24,25)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,26.2,27.1/rA:51nFFFOOOOO1N2C3C3C3C3C3C3C3C3C3CCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s9s10;;s9s12;s4s10s12;s10;;s11s16;s5s15s16;s13;s12;s16;s19;s5;s23;s23;s4s6s8;s24;s25;s7s27s28;s6;s1s2s3s7;s15;s17;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s24;s25;s27;s28;s30;s30;s30;/rC:5.5608,-.4687,1.8239;6.4302,-1.0851,-.0318;6.8662,.8705,.7567;-2.0322,2.0329,-.9636;.3682,-2.4725,-.963;-.3043,3.264,-.6876;4.901,.5341,-.0528;-1.01,2.0151,1.0468;-4.7435,-.849,.2507;-2.5206,-.2641,-.4983;-3.4788,-1.2035,-.0682;-4.2102,1.4558,-.2033;-5.1019,.4068,.1837;-2.9404,1.0817,-.5365;-1.2235,-.6921,-.8369;-1.8219,-2.9773,-.2387;-3.0973,-2.5578,.0381;-.8865,-2.007,-.6759;-6.5112,.728,.5902;-4.669,2.8804,-.2438;-1.4153,-4.4097,-.091;-6.6163,1.0262,2.0853;1.4639,-1.6902,-.7107;2.5018,-1.7438,-1.6289;1.5702,-.907,.4336;-1.0932,2.4094,-.0842;3.6625,-1.0204,-1.4008;2.7243,-.175,.6551;3.7589,-.2425,-.262;.819,3.7399,.0653;5.9152,-.0376,.6132;-.4923,.0086,-1.2187;-3.8383,-3.2741,.371;-6.8948,1.5738,.0183;-7.1428,-.1282,.3512;-3.8562,3.5737,-.4446;-5.4216,3.0239,-1.021;-5.1244,3.1762,.7012;-1.0781,-4.8356,-1.0371;-.5969,-4.5224,.6218;-2.2515,-5.0089,.264;-6.2991,.1679,2.6779;-6.0003,1.8778,2.3761;-7.6467,1.2558,2.357;2.4083,-2.3518,-2.5193;.7661,-.8585,1.1558;4.469,-1.0514,-2.1213;2.8071,.4468,1.5366;1.3506,4.4145,-.5972;1.4761,2.9171,.3463;.4988,4.2805,.955; Method DFT(GTOs) Exchange WB97X-D3 Correlation WB97X-D3 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.195728 ScalDFX 0.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.804272 Range separation parameter mu (erf(mu*r12)/r12) 0.250000 RI-approximation to the Coulomb term is turned on functions 1739 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 226 Dim 1241 ENuc 3110.8295215002 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-07 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 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 3.000e-11 Eh TCut 1.000e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-07 Eh 1-El. energy change 1.000e-04 Eh TolErr 1.000e-07 Smallest eigenvalue 4.576e-06 Time for diagonalization 0.327 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.316 sec Total time needed 0.651 sec 9 9 9 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 415.2343095999997 AuxInfo=1/0/N:22,21,20,30,19,24,25,27,28,17,15,16,12,23,29,10,13,11,18,14,26,31,1,2,3,9,8,6,5,4,7/E:(6,7)(8,9)(23,24,25)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,26.2,27.1/rA:51nFFFOOOOO1N2C3C3C3C3C3C3C3C3C3CCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s9s10;;s9s12;s4s10s12;s10;;s11s16;s5s15s16;s13;s12;s16;s19;s5;s23;s23;s4s6s8;s24;s25;s7s27s28;s6;s1s2s3s7;s15;s17;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s24;s25;s27;s28;s30;s30;s30;/rC:5.5608,-.4687,1.8239;6.4302,-1.0851,-.0318;6.8662,.8705,.7567;-2.0322,2.0329,-.9636;.3682,-2.4725,-.963;-.3043,3.264,-.6876;4.901,.5341,-.0528;-1.01,2.0151,1.0468;-4.7435,-.849,.2507;-2.5206,-.2641,-.4983;-3.4788,-1.2035,-.0682;-4.2102,1.4558,-.2033;-5.1019,.4068,.1837;-2.9404,1.0817,-.5365;-1.2235,-.6921,-.8369;-1.8219,-2.9773,-.2387;-3.0973,-2.5578,.0381;-.8865,-2.007,-.6759;-6.5112,.728,.5902;-4.669,2.8804,-.2438;-1.4153,-4.4097,-.091;-6.6163,1.0262,2.0853;1.4639,-1.6902,-.7107;2.5018,-1.7438,-1.6289;1.5702,-.907,.4336;-1.0932,2.4094,-.0842;3.6625,-1.0204,-1.4008;2.7243,-.175,.6551;3.7589,-.2425,-.262;.819,3.7399,.0653;5.9152,-.0376,.6132;-.4923,.0086,-1.2187;-3.8383,-3.2741,.371;-6.8948,1.5738,.0183;-7.1428,-.1282,.3512;-3.8562,3.5737,-.4446;-5.4216,3.0239,-1.021;-5.1244,3.1762,.7012;-1.0781,-4.8356,-1.0371;-.5969,-4.5224,.6218;-2.2515,-5.0089,.264;-6.2991,.1679,2.6779;-6.0003,1.8778,2.3761;-7.6467,1.2558,2.357;2.4083,-2.3518,-2.5193;.7661,-.8585,1.1558;4.469,-1.0514,-2.1213;2.8071,.4468,1.5366;1.3507,4.4145,-.5972;1.4761,2.917,.3463;.4988,4.2805,.955; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX DEFGRID2 scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 415.2343095999997 AuxInfo=1/0/N:22,21,20,30,19,24,25,27,28,17,15,16,12,23,29,10,13,11,18,14,26,31,1,2,3,9,8,6,5,4,7/E:(6,7)(8,9)(23,24,25)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,26.2,27.1/rA:51nFFFOOOOO1N2C3C3C3C3C3C3C3C3C3CCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s9s10;;s9s12;s4s10s12;s10;;s11s16;s5s15s16;s13;s12;s16;s19;s5;s23;s23;s4s6s8;s24;s25;s7s27s28;s6;s1s2s3s7;s15;s17;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s24;s25;s27;s28;s30;s30;s30;/rC:5.5608,-.4687,1.8239;6.4302,-1.0851,-.0318;6.8662,.8705,.7567;-2.0322,2.0329,-.9636;.3682,-2.4725,-.963;-.3043,3.264,-.6876;4.901,.5341,-.0528;-1.01,2.0151,1.0468;-4.7435,-.849,.2507;-2.5206,-.2641,-.4983;-3.4788,-1.2035,-.0682;-4.2102,1.4558,-.2033;-5.1019,.4068,.1837;-2.9404,1.0817,-.5365;-1.2235,-.6921,-.8369;-1.8219,-2.9773,-.2387;-3.0973,-2.5578,.0381;-.8865,-2.007,-.6759;-6.5112,.728,.5902;-4.669,2.8804,-.2438;-1.4153,-4.4097,-.091;-6.6163,1.0262,2.0853;1.4639,-1.6902,-.7107;2.5018,-1.7438,-1.6289;1.5702,-.907,.4336;-1.0932,2.4094,-.0842;3.6625,-1.0204,-1.4008;2.7243,-.175,.6551;3.7589,-.2425,-.262;.819,3.7399,.0653;5.9152,-.0376,.6132;-.4923,.0086,-1.2187;-3.8383,-3.2741,.371;-6.8948,1.5738,.0183;-7.1428,-.1282,.3512;-3.8562,3.5737,-.4446;-5.4216,3.0239,-1.021;-5.1244,3.1762,.7012;-1.0781,-4.8356,-1.0371;-.5969,-4.5224,.6218;-2.2515,-5.0089,.264;-6.2991,.1679,2.6779;-6.0003,1.8778,2.3761;-7.6467,1.2558,2.357;2.4083,-2.3518,-2.5193;.7661,-.8585,1.1558;4.469,-1.0514,-2.1213;2.8071,.4468,1.5366;1.3506,4.4145,-.5972;1.4761,2.9171,.3463;.4988,4.2805,.955; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM F O N C H 1.7300 1.5200 1.8900 1.8500 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 2992 GEPOL Volume 2714.7630 GEPOL Surface-area 1555.8542 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 15.6s) Overall time for CPCM initialization 15.6s -1581.01132925 3110.82952150 -4691.84085075 -8351.10774949 3659.26689874 -0.03314244 -3155.77324341 1574.76191415 2.00396848 113.000052413169 113.000052413169 226.000104826338 -144.856154349359 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 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1173 1174 1175 1176 1177 1178 1179 1180 1181 1182 1183 1184 1185 1186 1187 1188 1189 1190 1191 1192 1193 1194 1195 1196 1197 1198 1199 1200 1201 1202 1203 1204 1205 1206 1207 1208 1209 1210 1211 1212 1213 1214 1215 1216 1217 1218 1219 1220 1221 1222 1223 1224 1225 1226 1227 1228 1229 1230 1231 1232 1233 1234 1235 1236 1237 1238 1239 1240 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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207.6741 209.4888 209.6323 210.2097 228.0539 228.3053 228.4232 232.2902 232.5356 234.9658 238.8961 240.9848 241.8124 243.7569 245.0126 246.7126 246.8899 249.3320 250.0482 618.3984 619.5058 629.2035 629.5319 631.9261 632.2367 632.8473 633.4619 634.7450 635.5034 637.1225 638.1881 638.4270 640.3086 642.5218 643.1496 646.5380 647.8275 648.2962 650.2463 655.6083 656.7159 895.2133 1198.3124 1206.0587 1208.3302 1211.5342 1215.8522 1555.4115 1555.9196 1559.9741 -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 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 F F F O O O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.174177 -0.174891 -0.166476 -0.318729 -0.343879 -0.289510 -0.315065 -0.463081 -0.350992 0.019774 0.106422 -0.036478 0.202537 0.223101 -0.182947 -0.076888 -0.191184 0.250634 -0.145032 -0.257743 -0.240197 -0.269828 0.321981 -0.259200 -0.194871 0.583432 -0.117006 -0.162739 0.194732 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30 2 30 3 13 3 25 4 17 4 22 5 25 5 29 6 28 6 30 7 25 8 10 8 12 9 10 9 13 9 14 10 16 11 12 11 13 11 19 12 18 14 17 14 31 15 16 15 17 15 20 16 32 18 21 18 33 18 34 19 35 19 36 19 37 20 38 20 39 20 40 21 41 21 42 21 43 22 23 22 24 23 26 23 44 24 27 24 45 26 28 26 46 27 28 27 47 29 48 29 49 29 50 -0.026011690 -1581.037340943842 -57.72548 57.40528 -0.32020 5.42263 -4.29835 1.12428 2.20382 -2.73244 -0.52862 1.28296 3.26102