Orca 5.0.2 RELEASE 1 2 3 11s6p2d1f 11s6p2d1f 5s2p1d 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 O O O 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 H H H H H H 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 312.2335999999998 AuxInfo=1/0/N:12,13,7,8,25,23,24,21,22,9,19,16,17,14,11,20,15,18,5,6,10,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,16.3,17.3,18.3,21.3,23.1/rA:51nOO1OCCCCCC3C3C3CCCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s3s15;s3s16;s18;s19;s20;s20;s21;s22;s23s24;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s19;s21;s22;s23;s24;s25;/rC:1.708,-2.2468,-.1608;1.0162,-1.2089,-2.0197;-2.1449,-3.2827,1.5826;1.5322,1.2516,-.0948;2.5429,1.2167,-1.2044;2.3077,-.0262,-.3892;1.8846,1.9557,1.1921;.0688,1.3627,-.4474;3.8518,1.9104,-1.104;1.6147,-1.1925,-.9692;4.1299,3.1016,-1.6403;5.4915,3.7148,-1.5154;3.1335,3.9162,-2.4064;.897,-3.4019,-.4381;-.4603,-3.2146,.1408;-1.5224,-2.3819,-.3398;-.9035,-3.7318,1.3113;-2.5145,-2.4533,.5789;-3.8174,-1.7407,.7034;-3.6045,-.274,.9975;-3.1291,.1363,2.2419;-3.8301,.687,.0179;-2.8849,1.4774,2.4986;-3.5881,2.0316,.2728;-3.1139,2.4309,1.5136;2.1043,1.1913,-2.1981;3.0614,-.2729,.3515;1.2584,1.5953,2.0109;1.7167,3.0311,1.0978;2.925,1.8092,1.4817;-.2235,2.4149,-.4591;-.5551,.8587,.2945;-.1703,.9518,-1.426;4.6368,1.398,-.5546;6.1833,3.076,-.9661;5.9259,3.9109,-2.4996;5.4433,4.6797,-1.0034;2.1278,3.4986,-2.3865;3.078,4.9315,-2.0052;3.4338,4.017,-3.4533;1.4097,-4.2318,.0459;.8656,-3.6049,-1.5088;-1.5397,-1.7949,-1.2439;-.4621,-4.4109,2.0247;-4.4135,-2.205,1.4921;-4.3828,-1.8508,-.2237;-2.9462,-.5994,3.017;-4.1973,.383,-.9555;-2.5164,1.78,3.4708;-3.7696,2.7661,-.5016;-2.9237,3.4776,1.7138; 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 1511 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 182 Dim 1139 ENuc 2170.8593067360 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 7.534e-06 Time for diagonalization 0.578 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.519 sec Total time needed 1.109 sec 8 8 8 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 1 1 1 1 1 1 312.2335999999998 AuxInfo=1/0/N:12,13,7,8,25,23,24,21,22,9,19,16,17,14,11,20,15,18,5,6,10,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,16.3,17.3,18.3,21.3,23.1/rA:51nOO1OCCCCCC3C3C3CCCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s3s15;s3s16;s18;s19;s20;s20;s21;s22;s23s24;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s19;s21;s22;s23;s24;s25;/rC:1.708,-2.2468,-.1608;1.0162,-1.2089,-2.0197;-2.1449,-3.2827,1.5826;1.5322,1.2516,-.0948;2.5429,1.2167,-1.2044;2.3077,-.0262,-.3892;1.8846,1.9557,1.1921;.0688,1.3627,-.4474;3.8518,1.9104,-1.104;1.6147,-1.1925,-.9692;4.1299,3.1016,-1.6403;5.4915,3.7148,-1.5154;3.1335,3.9162,-2.4064;.897,-3.4019,-.4381;-.4603,-3.2146,.1408;-1.5224,-2.3819,-.3398;-.9035,-3.7318,1.3113;-2.5145,-2.4533,.5789;-3.8174,-1.7407,.7034;-3.6045,-.274,.9975;-3.1291,.1363,2.2419;-3.8301,.687,.0179;-2.8849,1.4774,2.4986;-3.5881,2.0316,.2728;-3.1139,2.4309,1.5136;2.1043,1.1913,-2.1981;3.0614,-.2729,.3515;1.2584,1.5953,2.0109;1.7167,3.0311,1.0978;2.925,1.8092,1.4817;-.2235,2.4149,-.4591;-.5551,.8587,.2945;-.1703,.9518,-1.426;4.6368,1.398,-.5546;6.1833,3.076,-.9661;5.9259,3.9109,-2.4996;5.4433,4.6797,-1.0034;2.1278,3.4986,-2.3865;3.078,4.9315,-2.0052;3.4338,4.017,-3.4533;1.4097,-4.2318,.0459;.8656,-3.6049,-1.5088;-1.5398,-1.7949,-1.2439;-.4621,-4.4109,2.0247;-4.4135,-2.205,1.4921;-4.3828,-1.8508,-.2237;-2.9462,-.5994,3.017;-4.1973,.383,-.9555;-2.5164,1.78,3.4708;-3.7696,2.7661,-.5016;-2.9237,3.4776,1.7138; 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" 312.2335999999998 AuxInfo=1/0/N:12,13,7,8,25,23,24,21,22,9,19,16,17,14,11,20,15,18,5,6,10,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,16.3,17.3,18.3,21.3,23.1/rA:51nOO1OCCCCCC3C3C3CCCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s3s15;s3s16;s18;s19;s20;s20;s21;s22;s23s24;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s19;s21;s22;s23;s24;s25;/rC:1.708,-2.2468,-.1608;1.0162,-1.2089,-2.0197;-2.1449,-3.2827,1.5826;1.5322,1.2516,-.0948;2.5429,1.2167,-1.2044;2.3077,-.0262,-.3892;1.8846,1.9557,1.1921;.0688,1.3627,-.4474;3.8518,1.9104,-1.104;1.6147,-1.1925,-.9692;4.1299,3.1016,-1.6403;5.4915,3.7148,-1.5154;3.1335,3.9162,-2.4064;.897,-3.4019,-.4381;-.4603,-3.2146,.1408;-1.5224,-2.3819,-.3398;-.9035,-3.7318,1.3113;-2.5145,-2.4533,.5789;-3.8174,-1.7407,.7034;-3.6045,-.274,.9975;-3.1291,.1363,2.2419;-3.8301,.687,.0179;-2.8849,1.4774,2.4986;-3.5881,2.0316,.2728;-3.1139,2.4309,1.5136;2.1043,1.1913,-2.1981;3.0614,-.2729,.3515;1.2584,1.5953,2.0109;1.7167,3.0311,1.0978;2.925,1.8092,1.4817;-.2235,2.4149,-.4591;-.5551,.8587,.2945;-.1703,.9518,-1.426;4.6368,1.398,-.5546;6.1833,3.076,-.9661;5.9259,3.9109,-2.4996;5.4433,4.6797,-1.0034;2.1278,3.4986,-2.3865;3.078,4.9315,-2.0052;3.4338,4.017,-3.4533;1.4097,-4.2318,.0459;.8656,-3.6049,-1.5088;-1.5397,-1.7949,-1.2439;-.4621,-4.4109,2.0247;-4.4135,-2.205,1.4921;-4.3828,-1.8508,-.2237;-2.9462,-.5994,3.017;-4.1973,.383,-.9555;-2.5164,1.78,3.4708;-3.7696,2.7661,-.5016;-2.9237,3.4776,1.7138; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O C H 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 3043 GEPOL Volume 2451.4566 GEPOL Surface-area 1446.8067 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.8s) Overall time for CPCM initialization 1.0s -1079.75176858 2170.85930674 -3250.61107531 -5781.15398939 2530.54291408 -0.02421705 -2154.60478328 1074.85301470 2.00455760 91.000199332074 91.000199332074 182.000398664148 -106.459054677978 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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39.5987 39.7104 39.9043 39.9208 40.0504 40.1371 40.3731 40.6154 40.6589 40.7530 41.0589 41.1614 41.2488 41.5222 41.6126 41.7350 41.9567 42.0268 42.0943 42.1974 42.2332 42.4363 42.5373 42.7094 42.7824 42.9375 42.9819 43.0791 43.2358 43.3111 43.4559 43.5585 43.7778 43.8968 43.9763 44.1894 44.2356 44.3464 44.5276 44.6829 44.8208 44.9556 45.1167 45.2049 45.2850 45.4885 45.6228 45.7597 45.8611 45.9937 46.1033 46.3376 46.3907 46.5674 46.7180 46.7861 46.9506 47.0728 47.1761 47.3361 47.5199 47.5878 47.7399 47.7848 47.9714 48.1075 48.4067 48.5245 48.6081 48.8881 49.2157 49.5603 49.6007 49.6727 49.7610 49.8924 50.0823 50.2284 50.3861 50.5272 50.6522 50.9603 51.3463 51.6223 51.8395 52.1726 52.1991 52.3118 52.7287 52.9087 53.3186 53.4151 53.6809 53.7817 53.9480 54.4286 54.7756 55.0244 55.1857 55.5230 55.7028 55.9715 56.2331 56.4994 56.7924 56.8781 56.9718 57.3446 57.6109 57.7132 57.9456 58.2648 58.3305 58.5318 58.6614 59.0427 59.1131 59.3389 59.5835 59.8945 59.9491 60.2649 60.4822 60.6449 60.7523 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1.0184 1.0078 1.0080 0.9949 0.9965 1.0080 0.9985 0.9978 0.9971 1.0097 1.0183 0.9941 1.0146 1.0078 1.0099 1.0040 0.9915 0.9922 0.9916 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 1.1910 0.8573 1.9114 1.1354 1.0548 0.9013 0.8722 0.9270 0.9171 0.9576 0.9455 0.9978 1.0391 1.0134 0.9921 0.9951 0.9881 0.9864 0.9994 0.9928 1.8471 1.0000 0.9675 0.9629 0.9995 0.9794 0.9835 1.0038 0.9835 0.9836 0.9191 0.9832 1.0207 1.2023 1.6685 1.6352 0.9532 0.9699 0.9130 0.8869 1.0090 1.0068 1.3572 1.3562 1.4434 0.9885 1.4150 0.9961 1.3843 0.9864 1.3946 0.9920 0.9891 0 9 0 13 1 9 2 16 2 17 3 4 3 5 3 6 3 7 4 5 4 8 4 25 5 9 5 26 6 27 6 28 6 29 7 30 7 31 7 32 8 10 8 33 10 11 10 12 11 34 11 35 11 36 12 37 12 38 12 39 13 14 13 40 13 41 14 15 14 16 15 17 15 42 16 43 17 18 18 19 18 44 18 45 19 20 19 21 20 22 20 46 21 23 21 47 22 24 22 48 23 24 23 49 24 50 -0.026428529 -1079.778197105969 14.90639 -14.80200 0.10439 25.00039 -24.60936 0.39103 -3.91021 4.65353 0.74331 0.84636 2.15127