Orca 5.0.2 RELEASE 1 2 3 4 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 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 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 O O O O O O O O O O O O N N N N N N N 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 H H H H H H H H H H H H H H 1 1 1 1 1 1 1 1 1 1 1 1 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 542.2643999999999 AuxInfo=1/0/N:35,39,37,36,27,34,29,24,31,33,26,28,32,25,21,20,30,23,40,38,22,18,19,16,17,15,14,13,12,11,10,7,8,9,6,5,2,4,1,3/E:(22,23)(24,25)/CRV:4.3,19.3,20.3,27.2,30.1/rA:80nOOOOOOOOOOO1ONN2NNNNNCCCCCCCCCCCCCCCCC3CC3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;;;;;;s3;s1;s5s20;s1s2s20;s13s21;s6s21;s7s24;s2s22;s8s25;s14s26s28;s3s4;s15s30;s9s31;s10s32;s4s33;s27;s11s22;s12s34;s13s16s17;s15;s14s18s19;s20;s21;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s35;s35;s36;s5;s6;s15;s7;s8;s37;s37;s9;s10;s39;s39;s39;s12;s16;s16;s17;s17;s18;s18;s19;s19;s13;/rC:.4607,.6678,-.4991;-.7441,1.4611,-2.3078;-2.787,.1504,-.0419;-3.1424,.4247,2.2345;-3.5935,2.0588,-1.778;1.1554,-.2778,-3.2805;4.6939,-.868,.9253;3.8327,-.5957,-3.7779;-4.8828,-3.2033,1.3538;-2.4982,-3.0559,2.9942;-2.0781,4.0231,.6528;-.8267,-1.2907,4.4065;1.9895,-.4086,1.5267;5.5133,-1.5059,-1.589;-5.3839,-1.0397,-.3559;3.3139,1.0876,2.6912;1.6479,-.0661,3.77;6.6487,.0769,-2.9394;7.6225,-1.9273,-2.3534;-1.863,1.1755,-.2619;1.4712,-.257,-.8583;-2.4496,2.3831,-1.0477;-.7539,.6241,-1.1813;2.5506,-.1185,.2189;2.073,.0011,-2.2478;3.7395,-1.0178,-.094;-1.2354,2.7437,-1.9278;3.2882,-.8888,-2.5146;4.3548,-.6685,-1.4501;-3.7356,.3413,.9701;-4.705,-.8411,.9046;-3.9756,-2.131,1.2875;-3.3137,-1.9544,2.6434;-2.4113,-.7205,2.6387;-1.5308,3.5708,-3.1515;-2.8322,3.535,-.1484;-1.8566,-.4024,4.0235;2.3247,.1934,2.6642;-6.4277,-.0768,-.6513;6.5301,-1.1109,-2.2741;-1.4111,1.5288,.6716;1.0625,-1.2791,-.8404;-.9801,-.3938,-1.5156;2.8841,.925,.2141;2.4014,1.0501,-2.2859;3.3881,-2.061,-.1352;-.4898,3.2586,-1.3085;2.9677,-1.9422,-2.472;4.6025,.4076,-1.4323;-4.2713,1.2902,.8461;-5.4729,-.6508,1.6639;-3.1917,-2.3383,.542;-4.1025,-1.8018,3.3955;-1.5637,-.8961,1.9598;-.6154,3.7562,-3.7139;-2.2478,3.0899,-3.816;-1.935,4.5401,-2.8571;-3.8616,3.9108,-.2823;-3.4072,1.3481,-2.403;.5853,.4908,-3.4084;-4.7108,-1.0607,-1.1126;5.506,-1.2661,.5755;3.1352,-.6956,-4.4362;-1.4239,.6008,4.013;-2.6687,-.3989,4.7614;-5.4592,-3.1102,.5821;-3.0592,-3.7967,3.2475;-7.2112,-.1365,.1055;-6.8835,-.3225,-1.6105;-6.0955,.9664,-.703;-1.1364,-2.1938,4.2485;3.5468,1.5219,3.5708;4.075,1.0001,2.035;.7944,-.6265,3.794;1.9715,.3035,4.65;5.7962,.4784,-3.2941;7.4117,.159,-3.593;8.5077,-1.5168,-2.6046;7.686,-2.6347,-1.6399;1.3022,-1.1478,1.5861; 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 2400 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 310 Dim 1800 ENuc 5476.3686317409 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 8.258e-06 Time for diagonalization 1.585 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 1.215 sec Total time needed 2.844 sec 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 542.2643999999999 AuxInfo=1/0/N:35,39,37,36,27,34,29,24,31,33,26,28,32,25,21,20,30,23,40,38,22,18,19,16,17,15,14,13,12,11,10,7,8,9,6,5,2,4,1,3/E:(22,23)(24,25)/CRV:4.3,19.3,20.3,27.2,30.1/rA:80nOOOOOOOOOOO1ONN2NNNNNCCCCCCCCCCCCCCCCC3CC3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;;;;;;s3;s1;s5s20;s1s2s20;s13s21;s6s21;s7s24;s2s22;s8s25;s14s26s28;s3s4;s15s30;s9s31;s10s32;s4s33;s27;s11s22;s12s34;s13s16s17;s15;s14s18s19;s20;s21;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s35;s35;s36;s5;s6;s15;s7;s8;s37;s37;s9;s10;s39;s39;s39;s12;s16;s16;s17;s17;s18;s18;s19;s19;s13;/rC:.4607,.6678,-.4991;-.7441,1.4611,-2.3078;-2.787,.1504,-.0419;-3.1424,.4247,2.2345;-3.5935,2.0588,-1.778;1.1554,-.2778,-3.2805;4.6939,-.868,.9253;3.8327,-.5957,-3.7779;-4.8828,-3.2033,1.3538;-2.4982,-3.0559,2.9942;-2.0781,4.0231,.6528;-.8267,-1.2907,4.4065;1.9895,-.4086,1.5267;5.5133,-1.5059,-1.589;-5.3839,-1.0397,-.3559;3.3139,1.0876,2.6912;1.6479,-.0661,3.77;6.6487,.0769,-2.9394;7.6225,-1.9273,-2.3534;-1.863,1.1755,-.2619;1.4712,-.257,-.8583;-2.4496,2.3831,-1.0477;-.7539,.6241,-1.1813;2.5506,-.1185,.2189;2.073,.0011,-2.2478;3.7395,-1.0178,-.094;-1.2354,2.7437,-1.9278;3.2882,-.8888,-2.5146;4.3548,-.6685,-1.4501;-3.7356,.3413,.9701;-4.705,-.8411,.9046;-3.9756,-2.131,1.2875;-3.3137,-1.9544,2.6434;-2.4113,-.7205,2.6387;-1.5308,3.5708,-3.1515;-2.8322,3.535,-.1484;-1.8566,-.4024,4.0235;2.3247,.1934,2.6642;-6.4277,-.0768,-.6513;6.5301,-1.1109,-2.2741;-1.4111,1.5288,.6716;1.0625,-1.2791,-.8404;-.9801,-.3938,-1.5156;2.8841,.925,.2141;2.4014,1.0501,-2.2859;3.3881,-2.061,-.1352;-.4898,3.2586,-1.3085;2.9677,-1.9422,-2.472;4.6025,.4076,-1.4323;-4.2713,1.2902,.8461;-5.4729,-.6508,1.6639;-3.1917,-2.3383,.542;-4.1025,-1.8018,3.3955;-1.5637,-.8961,1.9598;-.6154,3.7562,-3.7139;-2.2478,3.0899,-3.816;-1.935,4.5401,-2.8571;-3.8616,3.9108,-.2823;-3.4072,1.3481,-2.403;.5853,.4908,-3.4084;-4.7108,-1.0607,-1.1126;5.506,-1.2661,.5755;3.1352,-.6956,-4.4362;-1.4239,.6008,4.013;-2.6687,-.3989,4.7614;-5.4592,-3.1102,.5821;-3.0592,-3.7967,3.2475;-7.2112,-.1365,.1055;-6.8835,-.3225,-1.6105;-6.0955,.9664,-.703;-1.1364,-2.1938,4.2485;3.5468,1.5219,3.5708;4.075,1.0001,2.035;.7944,-.6265,3.794;1.9715,.3035,4.65;5.7962,.4784,-3.2941;7.4117,.159,-3.593;8.5077,-1.5168,-2.6046;7.686,-2.6347,-1.6399;1.3022,-1.1478,1.5861; 1 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" 542.2643999999999 AuxInfo=1/0/N:35,39,37,36,27,34,29,24,31,33,26,28,32,25,21,20,30,23,40,38,22,18,19,16,17,15,14,13,12,11,10,7,8,9,6,5,2,4,1,3/E:(22,23)(24,25)/CRV:4.3,19.3,20.3,27.2,30.1/rA:80nOOOOOOOOOOO1ONN2NNNNNCCCCCCCCCCCCCCCCC3CC3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;;;;;;s3;s1;s5s20;s1s2s20;s13s21;s6s21;s7s24;s2s22;s8s25;s14s26s28;s3s4;s15s30;s9s31;s10s32;s4s33;s27;s11s22;s12s34;s13s16s17;s15;s14s18s19;s20;s21;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s35;s35;s36;s5;s6;s15;s7;s8;s37;s37;s9;s10;s39;s39;s39;s12;s16;s16;s17;s17;s18;s18;s19;s19;s13;/rC:.4607,.6678,-.4991;-.7441,1.4611,-2.3078;-2.787,.1504,-.0419;-3.1424,.4247,2.2345;-3.5935,2.0588,-1.778;1.1554,-.2778,-3.2805;4.6939,-.868,.9253;3.8327,-.5957,-3.7779;-4.8828,-3.2033,1.3538;-2.4982,-3.0559,2.9942;-2.0781,4.0231,.6528;-.8267,-1.2907,4.4065;1.9895,-.4086,1.5267;5.5133,-1.5059,-1.589;-5.3839,-1.0397,-.3559;3.3139,1.0876,2.6912;1.6479,-.0661,3.77;6.6487,.0769,-2.9394;7.6225,-1.9273,-2.3534;-1.863,1.1755,-.2619;1.4712,-.257,-.8583;-2.4496,2.3831,-1.0477;-.7539,.6241,-1.1813;2.5506,-.1185,.2189;2.073,.0011,-2.2478;3.7395,-1.0178,-.094;-1.2354,2.7437,-1.9278;3.2882,-.8888,-2.5146;4.3548,-.6685,-1.4501;-3.7356,.3413,.9701;-4.705,-.8411,.9046;-3.9756,-2.131,1.2875;-3.3137,-1.9544,2.6434;-2.4113,-.7205,2.6387;-1.5308,3.5708,-3.1515;-2.8322,3.535,-.1484;-1.8566,-.4024,4.0235;2.3247,.1934,2.6642;-6.4277,-.0768,-.6513;6.5301,-1.1109,-2.2741;-1.4111,1.5288,.6716;1.0625,-1.2791,-.8404;-.9801,-.3938,-1.5156;2.8841,.925,.2141;2.4014,1.0501,-2.2859;3.3881,-2.061,-.1352;-.4898,3.2586,-1.3085;2.9677,-1.9422,-2.472;4.6025,.4076,-1.4323;-4.2713,1.2902,.8461;-5.4729,-.6508,1.6639;-3.1917,-2.3383,.542;-4.1025,-1.8018,3.3955;-1.5637,-.8961,1.9598;-.6154,3.7562,-3.7139;-2.2478,3.0899,-3.816;-1.935,4.5401,-2.8571;-3.8616,3.9108,-.2823;-3.4072,1.3481,-2.403;.5853,.4908,-3.4084;-4.7108,-1.0607,-1.1126;5.506,-1.2661,.5755;3.1352,-.6956,-4.4362;-1.4239,.6008,4.013;-2.6687,-.3989,4.7614;-5.4592,-3.1102,.5821;-3.0592,-3.7967,3.2475;-7.2112,-.1365,.1055;-6.8835,-.3225,-1.6105;-6.0955,.9664,-.703;-1.1364,-2.1938,4.2485;3.5468,1.5219,3.5708;4.075,1.0001,2.035;.7944,-.6265,3.794;1.9715,.3035,4.65;5.7962,.4784,-3.2941;7.4117,.159,-3.593;8.5077,-1.5168,-2.6046;7.686,-2.6347,-1.6399;1.3022,-1.1478,1.5861; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O N C H 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 4423 GEPOL Volume 3643.2833 GEPOL Surface-area 2027.9154 Calculating surface distance matrix done! ( 0.4s) Performing Cholesky decomposition & store done! ( 2.9s) Overall time for CPCM initialization 3.3s -2110.49096897 5476.36863174 -7586.85960071 -13762.08758356 6175.22798285 -0.13776068 -4211.92203301 2101.43106404 2.00431130 155.000350250056 155.000350250056 310.000700500112 -194.566047631909 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 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