Orca 5.0.2 RELEASE 1 2 3 4 5 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 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 25 26 27 S S P O O O O C C C C C C H H H H H H H H H H H H H H H 1 1 2 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 231.1655609999999 AuxInfo=1/0/N:11,12,13,10,9,8,7,6,4,5,3,2,1/E:(2,3)(9,10)/CRV:7.1,8.1,11.4,13.3/rA:28nS3SP4OOO1O1CCCCCCHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s1;s3;s1;s2s8;s1;s10;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:-3.1231,-.4619,.5123;1.1552,.2419,1.4476;1.666,.6571,-.5258;2.2474,-.6774,-1.1609;2.9679,1.5595,-.3587;-3.0369,-1.9069,.9581;.554,1.189,-1.3423;-1.5952,.3588,1.0908;-.4371,-.616,1.1519;-2.7611,-.4391,-1.2701;-3.761,-1.3031,-2.0108;3.3335,-1.4164,-.5957;2.8686,2.9411,.0111;-1.4098,1.1963,.4184;-1.8079,.7655,2.0804;-.5515,-1.301,1.9897;-.3402,-1.2286,.2566;-2.8267,.6056,-1.5802;-1.7394,-.7841,-1.4366;-3.686,-2.3475,-1.7111;-4.7875,-.9707,-1.8507;-3.5615,-1.2524,-3.0811;3.2147,-1.5491,.481;4.2844,-.9242,-.7971;3.3299,-2.3946,-1.07;2.6397,3.0454,1.072;2.1092,3.4574,-.5758;3.8377,3.3907,-.1889; 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 808 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 130 Dim 646 ENuc 1289.5835649901 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 1.401e-04 Time for diagonalization 0.146 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 0.222 sec 16 16 15 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 231.1655609999999 AuxInfo=1/0/N:11,12,13,10,9,8,7,6,4,5,3,2,1/E:(2,3)(9,10)/CRV:7.1,8.1,11.4,13.3/rA:28nS3SP4OOO1O1CCCCCCHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s1;s3;s1;s2s8;s1;s10;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:-3.1231,-.4619,.5123;1.1552,.2419,1.4476;1.666,.6571,-.5258;2.2474,-.6774,-1.1609;2.9679,1.5595,-.3587;-3.0369,-1.9069,.9581;.554,1.189,-1.3423;-1.5952,.3588,1.0908;-.4371,-.616,1.1519;-2.7611,-.4391,-1.2701;-3.761,-1.3031,-2.0108;3.3335,-1.4164,-.5957;2.8686,2.9411,.0111;-1.4098,1.1963,.4184;-1.8079,.7655,2.0804;-.5515,-1.301,1.9897;-.3402,-1.2286,.2566;-2.8267,.6056,-1.5802;-1.7394,-.7841,-1.4366;-3.686,-2.3475,-1.7111;-4.7875,-.9707,-1.8507;-3.5615,-1.2524,-3.0811;3.2147,-1.5491,.481;4.2844,-.9242,-.7971;3.3299,-2.3946,-1.07;2.6398,3.0454,1.072;2.1092,3.4574,-.5758;3.8377,3.3907,-.1889; 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" 231.1655609999999 AuxInfo=1/0/N:11,12,13,10,9,8,7,6,4,5,3,2,1/E:(2,3)(9,10)/CRV:7.1,8.1,11.4,13.3/rA:28nS3SP4OOO1O1CCCCCCHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s1;s3;s1;s2s8;s1;s10;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:-3.1231,-.4619,.5123;1.1552,.2419,1.4476;1.666,.6571,-.5258;2.2474,-.6774,-1.1609;2.9679,1.5595,-.3587;-3.0369,-1.9069,.9581;.554,1.189,-1.3423;-1.5952,.3588,1.0908;-.4371,-.616,1.1519;-2.7611,-.4391,-1.2701;-3.761,-1.3031,-2.0108;3.3335,-1.4164,-.5957;2.8686,2.9411,.0111;-1.4098,1.1963,.4184;-1.8079,.7655,2.0804;-.5515,-1.301,1.9897;-.3402,-1.2286,.2566;-2.8267,.6056,-1.5802;-1.7394,-.7841,-1.4366;-3.686,-2.3475,-1.7111;-4.7875,-.9707,-1.8507;-3.5615,-1.2524,-3.0811;3.2147,-1.5491,.481;4.2844,-.9242,-.7971;3.3299,-2.3946,-1.07;2.6397,3.0454,1.072;2.1092,3.4574,-.5758;3.8377,3.3907,-.1889; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S P O C H 2.4900 2.1200 1.6280 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 1639 GEPOL Volume 1717.0035 GEPOL Surface-area 956.5729 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -1676.50343500 1289.58356499 -2966.08699999 -4874.50903501 1908.42203502 -0.03329219 -3348.37157469 1671.86813970 2.00277252 65.000020326450 65.000020326450 130.000040652899 -105.491779972561 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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152.7414 152.9391 153.0507 153.4961 153.6890 154.4876 154.8125 155.5378 155.9459 156.4254 156.9539 157.2784 158.0812 158.4519 160.4289 162.2341 162.6294 165.3453 166.8013 167.4027 169.1017 170.1039 173.7391 175.3201 176.0339 176.9613 177.2374 178.1782 180.9116 182.3811 183.3055 183.4097 183.9064 184.6865 185.6203 186.6571 187.5926 187.6289 188.8251 189.1589 189.4062 189.5025 190.4967 190.8922 191.0819 191.6516 192.5208 192.9217 194.8383 196.2811 198.2923 198.5326 200.5106 202.8025 209.5362 214.0058 231.7578 237.6595 247.6752 252.3543 255.8127 260.1604 260.3709 263.8719 457.8308 528.7890 563.4631 632.7834 634.8965 637.4091 641.9996 642.3643 645.9429 1189.6573 1193.8610 1200.4629 1201.5097 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 S S P O O O O C C C C C C H H H H H H H H H H H H H H H 0.464804 -0.197801 0.840365 -0.343243 -0.349711 -0.678190 -0.609972 -0.159926 -0.106714 -0.137193 -0.259377 -0.106858 -0.110563 0.122681 0.145245 0.135777 0.127593 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