Orca 5.0.3 RELEASE 1 2 3 4 14s9p3d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 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 Cl N N N N N C C C C C C C H H H H H H H H H H H H 1 2 2 2 2 2 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 189.56139999999994 AuxInfo=1/0/N:11,12,7,8,13,9,10,1,2,3,6,5,4/E:(1,2)(3,4)(6,7)(9,10)(11,12)/CRV:5.3,6.3,7.3,11.2,12.2,13.2/rA:25nClNNN2N2N2CCC3C3CCC3HHHHHHHHHHHH/rB:;;;;;s2;s3;s2s4s6;s3s4s5;s7;s8;s1s5s6;s7;s7;s8;s8;s2;s3;s11;s11;s11;s12;s12;s12;/rC:3.5732,.0143,-.1788;-.6865,2.2806,.3909;-.6699,-2.3031,.3096;-.7514,-.0113,.3202;1.2994,-1.1781,.0738;1.2901,1.179,.1142;-2.1193,2.4372,.5202;-2.1012,-2.4722,.4415;-.0506,1.1171,.2714;-.0419,-1.1318,.232;-2.8487,2.4584,-.8122;-2.8425,-2.4288,-.8835;1.8504,.0038,.0242;-2.508,1.6388,1.152;-2.2896,3.3727,1.0536;-2.2624,-3.4347,.9278;-2.4884,-1.7091,1.1166;-.1204,3.1096,.2992;-.0982,-3.1249,.192;-2.7236,1.519,-1.3517;-3.9171,2.6115,-.6529;-2.488,3.2674,-1.4491;-3.908,-2.6001,-.7228;-2.7313,-1.4607,-1.3731;-2.481,-3.1993,-1.5662; 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 771 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 106 Dim 582 ENuc 904.7787942067 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 1.476e-04 Time for diagonalization 0.202 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.121 sec Total time needed 0.329 sec 17 7 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 189.56139999999994 AuxInfo=1/0/N:11,12,7,8,13,9,10,1,2,3,6,5,4/E:(1,2)(3,4)(6,7)(9,10)(11,12)/CRV:5.3,6.3,7.3,11.2,12.2,13.2/rA:25nClNNN2N2N2CCC3C3CCC3HHHHHHHHHHHH/rB:;;;;;s2;s3;s2s4s6;s3s4s5;s7;s8;s1s5s6;s7;s7;s8;s8;s2;s3;s11;s11;s11;s12;s12;s12;/rC:3.5732,.0143,-.1788;-.6865,2.2806,.3909;-.6699,-2.3031,.3096;-.7514,-.0113,.3202;1.2994,-1.1781,.0738;1.2901,1.179,.1142;-2.1193,2.4372,.5202;-2.1012,-2.4722,.4415;-.0506,1.1171,.2714;-.0419,-1.1318,.232;-2.8487,2.4584,-.8122;-2.8425,-2.4288,-.8835;1.8504,.0038,.0242;-2.508,1.6388,1.152;-2.2896,3.3727,1.0536;-2.2624,-3.4347,.9278;-2.4884,-1.7091,1.1166;-.1204,3.1096,.2992;-.0982,-3.1249,.192;-2.7236,1.519,-1.3517;-3.9171,2.6115,-.6529;-2.488,3.2674,-1.4491;-3.908,-2.6001,-.7228;-2.7313,-1.4607,-1.3731;-2.481,-3.1993,-1.5662; 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 5 cpcm smd true smdsolvent "1-OCTANOL" 189.56139999999994 AuxInfo=1/0/N:11,12,7,8,13,9,10,1,2,3,6,5,4/E:(1,2)(3,4)(6,7)(9,10)(11,12)/CRV:5.3,6.3,7.3,11.2,12.2,13.2/rA:25nClNNN2N2N2CCC3C3CCC3HHHHHHHHHHHH/rB:;;;;;s2;s3;s2s4s6;s3s4s5;s7;s8;s1s5s6;s7;s7;s8;s8;s2;s3;s11;s11;s11;s12;s12;s12;/rC:3.5732,.0143,-.1788;-.6865,2.2806,.3909;-.6699,-2.3031,.3096;-.7514,-.0113,.3202;1.2994,-1.1781,.0738;1.2901,1.179,.1142;-2.1193,2.4372,.5202;-2.1012,-2.4722,.4415;-.0506,1.1171,.2714;-.0419,-1.1318,.232;-2.8487,2.4584,-.8122;-2.8425,-2.4288,-.8835;1.8504,.0038,.0242;-2.508,1.6388,1.152;-2.2896,3.3727,1.0536;-2.2624,-3.4347,.9278;-2.4884,-1.7091,1.1166;-.1204,3.1096,.2992;-.0982,-3.1249,.192;-2.7236,1.519,-1.3517;-3.9171,2.6115,-.6529;-2.488,3.2674,-1.4491;-3.908,-2.6001,-.7228;-2.7313,-1.4607,-1.3731;-2.481,-3.1993,-1.5662; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Cl N C H 2.3800 1.8900 1.8500 1.2000 Solvent: 1-OCTANOL Soln 1.4295 Soln25 1.4279 Sola 0.3700 Solb 0.4800 Solg 39.0100 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1469 GEPOL Volume 1492.1782 GEPOL Surface-area 863.6794 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -1008.06813414 904.77879421 -1912.84692834 -3174.95743435 1262.11050601 -0.01999043 -2013.11684689 1005.04871275 2.00300425 52.999890571892 52.999890571892 105.999781143785 -74.172176075138 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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155.3572 156.0337 156.1504 156.4453 157.4095 157.6710 158.5188 158.7120 158.9889 159.0696 159.6831 160.9930 161.1677 161.2370 162.7334 165.0536 166.2459 166.9240 171.1778 172.1122 173.6887 176.9006 179.2950 181.1048 186.4233 192.2058 221.4904 222.2879 223.3524 225.4648 228.5139 294.7771 296.7011 311.8236 627.8113 639.9386 640.3515 640.9524 643.1525 646.2877 646.2922 705.4279 884.1203 885.6421 892.5492 904.0018 908.3740 -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 Cl N N N N N C C C C C C C H H H H H H H H H H H H -0.067602 -0.195721 -0.195883 -0.462121 -0.400662 -0.400660 0.011881 0.011975 0.398222 0.398499 -0.256506 -0.256096 0.197518 0.082419 0.098559 0.098754 0.082090 0.173352 0.173476 0.080397 0.089340 0.084783 0.089415 0.080430 0.084140 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 Cl N N N N N C C C C C C C H H H H H H H H H H H H 17.0676 7.1957 7.1959 7.4621 7.4007 7.4007 5.9881 5.9880 5.6018 5.6015 6.2565 6.2561 5.8025 0.9176 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