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 O O O N N 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 1 1 1 2 2 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 4 220.13999999999993 AuxInfo=1/0/N:11,8,9,17,15,16,13,14,6,10,7,12,4,5,2,3,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,15.1,16.1/rA:33nOO1O1NNCC3CCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s1;s2s4s6;s6;s4;s5;s9;s1s3s5;s10;s10;s13;s14;s15s16;s6;s8;s8;s8;s9;s9;s4;s11;s11;s5;s13;s14;s15;s16;s17;s11;/rC:-.9142,-1.2407,-.4047;-3.8111,.1284,1.1441;.0274,-.183,1.3456;-2.6606,.841,-.6667;1.2098,-.6931,-.5496;-2.1536,-1.3437,.2952;-2.9339,-.0326,.3057;-2.9621,-2.4275,-.3922;-3.3603,2.1014,-.8233;2.5045,-.2604,-.2442;-2.7593,3.227,0;.1098,-.6567,.2367;3.4059,-.1802,-1.3081;2.9443,.0497,1.0424;4.7197,.1978,-1.0923;4.2643,.4316,1.2416;5.1604,.5092,.1868;-1.9757,-1.6248,1.3352;-3.1622,-2.1823,-1.4357;-3.9161,-2.5535,.1177;-2.4352,-3.3805,-.3504;-3.3325,2.3551,-1.8828;-4.409,1.9592,-.5624;-1.9213,.6377,-1.3203;-2.8086,3.0097,1.0671;-3.3062,4.1541,-.1778;1.0852,-1.0773,-1.476;3.0744,-.42,-2.3121;2.2828,-.0111,1.8915;5.4003,.2501,-1.9324;4.5914,.6646,2.247;6.1873,.8037,.3582;-1.7155,3.3992,-.2651; 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 1009 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 126 Dim 751 ENuc 1193.3062161269 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 8.297e-06 Time for diagonalization 0.213 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.110 sec Total time needed 0.326 sec 8 8 8 7 7 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 1 220.13999999999993 AuxInfo=1/0/N:11,8,9,17,15,16,13,14,6,10,7,12,4,5,2,3,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,15.1,16.1/rA:33nOO1O1NNCC3CCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s1;s2s4s6;s6;s4;s5;s9;s1s3s5;s10;s10;s13;s14;s15s16;s6;s8;s8;s8;s9;s9;s4;s11;s11;s5;s13;s14;s15;s16;s17;s11;/rC:-.9142,-1.2407,-.4047;-3.8111,.1284,1.1441;.0274,-.183,1.3456;-2.6606,.841,-.6667;1.2098,-.6931,-.5496;-2.1536,-1.3437,.2952;-2.9339,-.0326,.3057;-2.9621,-2.4275,-.3922;-3.3603,2.1014,-.8233;2.5045,-.2604,-.2442;-2.7593,3.227,0;.1098,-.6567,.2367;3.4059,-.1802,-1.3081;2.9443,.0497,1.0424;4.7197,.1978,-1.0923;4.2643,.4316,1.2416;5.1604,.5092,.1868;-1.9757,-1.6248,1.3352;-3.1622,-2.1823,-1.4357;-3.9161,-2.5535,.1177;-2.4352,-3.3805,-.3504;-3.3325,2.3551,-1.8828;-4.409,1.9592,-.5624;-1.9213,.6377,-1.3203;-2.8086,3.0097,1.0671;-3.3062,4.1541,-.1778;1.0852,-1.0773,-1.476;3.0744,-.42,-2.3121;2.2828,-.0111,1.8915;5.4003,.2501,-1.9324;4.5914,.6646,2.247;6.1873,.8037,.3582;-1.7155,3.3992,-.2651; 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" 220.13999999999993 AuxInfo=1/0/N:11,8,9,17,15,16,13,14,6,10,7,12,4,5,2,3,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,15.1,16.1/rA:33nOO1O1NNCC3CCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s1;s2s4s6;s6;s4;s5;s9;s1s3s5;s10;s10;s13;s14;s15s16;s6;s8;s8;s8;s9;s9;s4;s11;s11;s5;s13;s14;s15;s16;s17;s11;/rC:-.9142,-1.2407,-.4047;-3.8111,.1284,1.1441;.0274,-.183,1.3456;-2.6606,.841,-.6667;1.2098,-.6931,-.5496;-2.1536,-1.3437,.2952;-2.9339,-.0326,.3057;-2.9621,-2.4275,-.3922;-3.3603,2.1014,-.8233;2.5045,-.2604,-.2442;-2.7593,3.227,0;.1098,-.6567,.2367;3.4059,-.1802,-1.3081;2.9443,.0497,1.0424;4.7197,.1978,-1.0923;4.2643,.4316,1.2416;5.1604,.5092,.1868;-1.9757,-1.6248,1.3352;-3.1622,-2.1823,-1.4357;-3.9161,-2.5535,.1177;-2.4352,-3.3805,-.3504;-3.3325,2.3551,-1.8828;-4.409,1.9592,-.5624;-1.9213,.6377,-1.3203;-2.8086,3.0097,1.0671;-3.3062,4.1541,-.1778;1.0852,-1.0773,-1.476;3.0744,-.42,-2.3121;2.2828,-.0111,1.8915;5.4003,.2501,-1.9324;4.5914,.6646,2.247;6.1873,.8037,.3582;-1.7155,3.3992,-.2651; 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 1952 GEPOL Volume 1640.2783 GEPOL Surface-area 986.7058 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -802.25008386 1193.30621613 -1995.55629999 -3460.14055475 1464.58425476 -0.03722648 -1601.01848648 798.76840262 2.00435881 62.999987699308 62.999987699308 125.999975398616 -76.498337188537 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 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153.0116 153.2285 153.4946 153.6461 154.1459 154.8674 154.9558 155.1348 155.6546 155.8851 156.1562 156.5488 157.1174 157.5349 157.8256 158.4857 158.6269 159.0882 159.6629 160.6618 160.8643 161.2107 161.5600 164.1172 164.7448 165.0174 167.3949 167.9930 168.5686 169.8611 171.0997 171.7587 172.0944 172.7336 173.1774 176.6909 177.2871 177.5948 178.3166 178.5952 179.2294 179.4459 181.2587 182.6218 183.2815 186.7807 187.0767 187.9943 188.5348 189.1638 190.0905 193.2768 195.4153 195.9520 196.5270 198.8302 200.3648 206.9239 208.0834 619.9768 631.1466 632.4523 634.5406 635.2136 637.0668 640.4007 643.6895 646.4177 647.1549 647.8680 658.0253 901.3454 904.2138 1198.1090 1199.1882 1213.0304 -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 28 29 30 31 32 O O O N N 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 -0.337564 -0.530747 -0.486958 -0.187104 -0.155086 0.167380 0.313773 -0.266184 -0.018000 0.205084 -0.243773 0.508831 -0.234075 -0.238198 -0.116163 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4 9 4 11 4 26 5 6 5 7 5 17 7 18 7 19 7 20 8 10 8 21 8 22 9 12 9 13 10 24 10 25 10 32 12 14 12 27 13 15 13 28 14 16 14 29 15 16 15 30 16 31 -0.012791031 -802.262874891884 -6.39464 7.58755 1.19292 5.16300 -5.54005 -0.37705 -4.70002 1.78699 -2.91303 3.17033 8.05834