Orca 5.0.2 RELEASE 1 2 3 4 5 6 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 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 Cl Cl Cl S O O N C C C C C C C C C H H H H H H H H 1 1 1 2 3 3 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 292.5257999999999 AuxInfo=1/0/N:14,15,10,11,8,9,12,13,16,1,2,3,7,5,6,4/E:(1,2)(3,4)(5,6)(7,8)(10,11,12)(14,15)/CRV:1.3,2.3,7.3,8.3,14.1,15.1/rA:24nClClClSO1O1NCCCCC3C3C3C3CHHHHHHHH/rB:;;;;;s4;;s8;s8;s9;s5s7s8;s6s7s9;s10;s11s14;s1s2s3s4;s8;s9;s10;s10;s11;s11;s14;s15;/rC:-1.8639,-1.6269,-.7203;-3.7677,.0742,.6311;-1.7463,1.2052,-1.1066;-1.1414,.1085,1.5911;.7774,-2.2193,1.2075;.7639,2.3063,.7414;.4308,.0454,.9945;2.4661,-.7723,.1966;2.6095,.7269,.4809;2.345,-1.0961,-1.3001;3.4099,1.5633,-.5245;1.1722,-1.1407,.8699;1.1957,1.19,.7188;3.406,-.3872,-2.08;3.879,.8001,-1.7208;-2.0989,-.064,.061;3.2874,-1.3479,.6235;3.0818,.8274,1.4653;1.3576,-.8058,-1.6789;2.4168,-2.1754,-1.4393;4.2713,2.0071,-.0232;2.8131,2.4158,-.8633;3.7777,-.8696,-2.9765;4.6395,1.2812,-2.3257; 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 880 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 152 Dim 652 ENuc 1719.7483339552 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 2.128e-05 Time for diagonalization 0.150 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.074 sec Total time needed 0.227 sec 17 17 17 16 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 292.5257999999999 AuxInfo=1/0/N:14,15,10,11,8,9,12,13,16,1,2,3,7,5,6,4/E:(1,2)(3,4)(5,6)(7,8)(10,11,12)(14,15)/CRV:1.3,2.3,7.3,8.3,14.1,15.1/rA:24nClClClSO1O1NCCCCC3C3C3C3CHHHHHHHH/rB:;;;;;s4;;s8;s8;s9;s5s7s8;s6s7s9;s10;s11s14;s1s2s3s4;s8;s9;s10;s10;s11;s11;s14;s15;/rC:-1.8639,-1.6269,-.7203;-3.7677,.0742,.6311;-1.7463,1.2052,-1.1066;-1.1414,.1085,1.5911;.7774,-2.2193,1.2075;.7639,2.3063,.7414;.4308,.0454,.9945;2.4661,-.7723,.1966;2.6095,.7269,.4809;2.345,-1.0961,-1.3001;3.4099,1.5633,-.5245;1.1722,-1.1407,.8699;1.1957,1.19,.7188;3.406,-.3872,-2.08;3.879,.8001,-1.7208;-2.0989,-.064,.061;3.2874,-1.3479,.6235;3.0818,.8274,1.4653;1.3576,-.8058,-1.6789;2.4168,-2.1754,-1.4393;4.2713,2.0071,-.0232;2.8131,2.4158,-.8633;3.7777,-.8696,-2.9765;4.6395,1.2812,-2.3257; 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 "1-OCTANOL" 292.5257999999999 AuxInfo=1/0/N:14,15,10,11,8,9,12,13,16,1,2,3,7,5,6,4/E:(1,2)(3,4)(5,6)(7,8)(10,11,12)(14,15)/CRV:1.3,2.3,7.3,8.3,14.1,15.1/rA:24nClClClSO1O1NCCCCC3C3C3C3CHHHHHHHH/rB:;;;;;s4;;s8;s8;s9;s5s7s8;s6s7s9;s10;s11s14;s1s2s3s4;s8;s9;s10;s10;s11;s11;s14;s15;/rC:-1.8639,-1.6269,-.7203;-3.7677,.0742,.6311;-1.7463,1.2052,-1.1066;-1.1414,.1085,1.5911;.7774,-2.2193,1.2075;.7639,2.3063,.7414;.4308,.0454,.9945;2.4661,-.7723,.1966;2.6095,.7269,.4809;2.345,-1.0961,-1.3001;3.4099,1.5633,-.5245;1.1722,-1.1407,.8699;1.1957,1.19,.7188;3.406,-.3872,-2.08;3.879,.8001,-1.7208;-2.0989,-.064,.061;3.2874,-1.3479,.6235;3.0818,.8274,1.4653;1.3576,-.8058,-1.6789;2.4168,-2.1754,-1.4393;4.2713,2.0071,-.0232;2.8131,2.4158,-.8633;3.7777,-.8696,-2.9765;4.6395,1.2812,-2.3257; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Cl S O N C H 2.3800 2.4900 1.6280 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 1329 GEPOL Volume 2036.6791 GEPOL Surface-area 1009.4713 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -2331.87128787 1719.74833396 -4051.61962182 -6632.29019192 2580.67057009 -0.02214542 -4658.84410077 2326.97281291 2.00210508 76.000031895604 76.000031895604 152.000063791207 -134.725869320792 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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148.0972 148.9210 149.7784 150.4232 150.7098 151.1451 151.8480 152.9095 153.1302 153.5543 153.9459 155.2533 155.9341 156.0708 157.1363 157.7749 158.3596 158.6831 159.3854 160.2461 161.9512 162.4205 167.3791 170.8763 171.5946 173.5314 176.2812 176.5012 176.9223 178.9703 180.2333 181.0667 186.4234 186.5011 187.2780 187.7908 188.6385 188.7182 189.5588 190.4158 194.6206 194.9446 196.2172 196.7018 202.8490 220.3745 221.2143 221.3912 221.5039 221.9975 222.3001 222.9320 223.8631 224.2470 224.5366 225.4408 225.4926 227.3278 228.1322 228.3612 247.2214 253.7935 260.4670 294.2968 294.4975 294.5299 295.9818 296.6890 296.9563 308.8491 309.3475 310.7034 542.8119 593.7938 619.5918 629.8595 634.6700 637.2232 638.7345 640.5626 642.9661 646.1285 691.9446 695.8872 698.3425 893.4996 1199.1120 1200.1712 -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 Cl Cl Cl S O O N C C C C C C C C C H H H H H H H H -0.024573 -0.023147 -0.023173 0.089436 -0.369856 -0.377397 -0.112010 0.178611 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