Orca 5.0.3 RELEASE 1 2 3 4 5 6 7 14s9p3d1f 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s5p3d1f 5s5p3d1f 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 Cl Cl Cl S P O O O N C C C C C C C C C H H H H H H H H H H H 1 1 1 2 3 4 4 4 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 339.4989609999999 AuxInfo=1/0/N:13,14,10,11,16,17,15,18,12,2,1,3,9,6,7,8,5,4/E:(1,2)(3,4)(14,15)/CRV:5.3,6.3,7.3,8.3,9.3,13.2,17.4,18.1/rA:29nClClClS1P4OOON2CCC3CCC3C3C3C3HHHHHHHHHHH/rB:;;;s4;s5;s5;s5;;s6;s7;s8s9;s10;s11;s1s12;s15;s2s16;s3s9s17;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s16;/rC:-1.2818,1.1731,3.0583;-4.2837,1.7318,-1.3809;-1.877,.4791,-3.009;1.254,-2.5508,-.1432;1.8044,-.8106,.433;2.8855,-.741,1.5922;2.3773,.219,-.6243;.6411,.1062,1.1451;-.6613,.3271,-.7284;2.9915,-1.751,2.6244;3.1347,-.1988,-1.7861;-.5131,.4688,.5633;4.1087,-2.711,2.3091;2.2687,-.2019,-3.0193;-1.5162,1.0051,1.3695;-2.6926,1.4001,.7677;-2.8373,1.2459,-.6036;-1.7784,.6959,-1.3089;3.1845,-1.2053,3.5464;2.0422,-2.2763,2.7417;3.9452,.5224,-1.8729;3.5802,-1.1802,-1.6158;4.2053,-3.4274,3.1254;3.9092,-3.269,1.3946;5.062,-2.1936,2.2034;1.4908,-.9622,-2.965;1.8028,.7693,-3.185;2.8935,-.4236,-3.8847;-3.4946,1.824,1.3566; 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 1013 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 178 Dim 767 ENuc 2142.9087025082 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 20 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 2.550e-05 Time for diagonalization 0.347 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.260 sec Total time needed 0.617 sec 17 17 17 16 15 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 339.4989609999999 AuxInfo=1/0/N:13,14,10,11,16,17,15,18,12,2,1,3,9,6,7,8,5,4/E:(1,2)(3,4)(14,15)/CRV:5.3,6.3,7.3,8.3,9.3,13.2,17.4,18.1/rA:29nClClClS1P4OOON2CCC3CCC3C3C3C3HHHHHHHHHHH/rB:;;;s4;s5;s5;s5;;s6;s7;s8s9;s10;s11;s1s12;s15;s2s16;s3s9s17;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s16;/rC:-1.2818,1.1731,3.0583;-4.2837,1.7318,-1.3809;-1.877,.4791,-3.009;1.254,-2.5508,-.1432;1.8044,-.8106,.433;2.8855,-.741,1.5922;2.3773,.219,-.6243;.6411,.1063,1.1451;-.6613,.3271,-.7284;2.9915,-1.751,2.6244;3.1347,-.1988,-1.7861;-.5131,.4688,.5633;4.1087,-2.711,2.3091;2.2687,-.2019,-3.0193;-1.5162,1.0051,1.3695;-2.6926,1.4001,.7677;-2.8373,1.2459,-.6036;-1.7784,.6959,-1.3089;3.1845,-1.2053,3.5464;2.0422,-2.2763,2.7417;3.9452,.5224,-1.8729;3.5802,-1.1802,-1.6158;4.2053,-3.4274,3.1254;3.9092,-3.269,1.3946;5.062,-2.1936,2.2034;1.4908,-.9622,-2.965;1.8028,.7693,-3.185;2.8935,-.4236,-3.8847;-3.4946,1.824,1.3566; 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" 339.4989609999999 AuxInfo=1/0/N:13,14,10,11,16,17,15,18,12,2,1,3,9,6,7,8,5,4/E:(1,2)(3,4)(14,15)/CRV:5.3,6.3,7.3,8.3,9.3,13.2,17.4,18.1/rA:29nClClClS1P4OOON2CCC3CCC3C3C3C3HHHHHHHHHHH/rB:;;;s4;s5;s5;s5;;s6;s7;s8s9;s10;s11;s1s12;s15;s2s16;s3s9s17;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s16;/rC:-1.2818,1.1731,3.0583;-4.2837,1.7318,-1.3809;-1.877,.4791,-3.009;1.254,-2.5508,-.1432;1.8044,-.8106,.433;2.8855,-.741,1.5922;2.3773,.219,-.6243;.6411,.1062,1.1451;-.6613,.3271,-.7284;2.9915,-1.751,2.6244;3.1347,-.1988,-1.7861;-.5131,.4688,.5633;4.1087,-2.711,2.3091;2.2687,-.2019,-3.0193;-1.5162,1.0051,1.3695;-2.6926,1.4001,.7677;-2.8373,1.2459,-.6036;-1.7784,.6959,-1.3089;3.1845,-1.2053,3.5464;2.0422,-2.2763,2.7417;3.9452,.5224,-1.8729;3.5802,-1.1802,-1.6158;4.2053,-3.4274,3.1254;3.9092,-3.269,1.3946;5.062,-2.1936,2.2034;1.4908,-.9622,-2.965;1.8028,.7693,-3.185;2.8935,-.4236,-3.8847;-3.4946,1.824,1.3566; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Cl S P O N C H 2.3800 2.4900 2.1200 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 1697 GEPOL Volume 2453.5105 GEPOL Surface-area 1286.0754 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -2750.37699048 2142.90870251 -4893.28569299 -8055.97929141 3162.69359842 -0.01857512 -5494.73295943 2744.35596895 2.00219397 89.000076751319 89.000076751319 178.000153502639 -158.741753304443 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 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102.8889 103.1258 103.2994 103.6466 104.5476 104.9226 105.4304 105.6770 105.9273 106.1240 106.4751 106.7099 107.0489 107.4438 107.6897 107.9001 108.5463 108.5939 108.9383 109.2385 109.3011 109.8228 110.2951 110.8041 110.9561 111.0298 111.3921 111.6913 111.8129 112.1393 112.8538 113.0502 113.1912 113.4496 113.6625 113.9386 114.0909 114.2821 114.7438 114.8653 114.9695 115.0607 115.1615 115.4847 116.3870 117.6384 118.0005 118.5499 118.8915 119.1573 119.4332 119.6795 119.9057 120.0221 120.0627 121.3065 121.3778 121.5182 122.3208 122.3625 122.6246 122.9966 123.0930 123.2561 123.5048 124.8608 126.0952 126.3549 126.6142 127.1023 127.2863 128.1783 128.3869 129.3481 129.4179 129.7311 131.8001 132.3500 133.1699 133.2514 133.4328 133.6700 134.2388 134.3471 134.6564 134.6635 134.7695 135.2134 136.6951 136.8556 137.0298 137.4562 138.1870 138.5064 139.0805 139.3396 140.6623 141.2402 142.0421 142.1539 142.9547 143.3326 143.6245 143.7691 144.1588 144.6402 145.0420 145.6066 146.1391 146.7654 146.8050 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891.1969 1202.8417 1203.8722 1205.8248 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 Cl Cl Cl S P O O O N C C C C C C C C C H H H H H H H H H H H -0.047515 -0.046287 -0.046450 -0.435203 0.769967 -0.352215 -0.339669 -0.307834 -0.302750 0.045651 0.051417 0.412642 -0.233938 -0.241299 -0.076154 -0.011780 -0.042755 0.143029 0.108753 0.088694 0.110065 0.092124 0.096282 0.074403 0.090845 0.071517 0.086175 0.104643 0.137642 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 Cl Cl Cl S P O O O N C C C C C C C C C H H H H H H H H H H H 17.0475 17.0463 17.0465 16.4352 14.2300 8.3522 8.3397 8.3078 7.3027 5.9543 5.9486 5.5874 6.2339 6.2413 6.0762 6.0118 6.0428 5.8570 0.8912 0.9113 0.8899 0.9079 0.9037 0.9256 0.9092 0.9285 0.9138 0.8954 0.8624 17.0000 17.0000 17.0000 16.0000 15.0000 8.0000 8.0000 8.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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