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 24 25 S P O O O O O N C C C C C C C C H H H H H H H H H H 1 2 3 3 3 3 3 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 253.1280609999999 AuxInfo=1/0/N:15,16,13,14,10,11,12,9,8,6,7,4,5,3,2,1/E:(1,2)(3,4)(5,6)(10,11)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1,15.4,16.1/rA:26nS1P4OOOO1O1NC3C3C3C3C3C3CCHHHHHHHHHH/rB:s1;s2;s2;s2;;;s6s7;s3;s9;s9;s8;s10s12;s11s12;s4;s5;s10;s11;s13;s14;s15;s15;s15;s16;s16;s16;/rC:-2.4533,-1.2183,1.7119;-2.2927,-.0455,.2131;-.9981,.9341,.1613;-2.1682,-.7139,-1.2295;-3.4512,1.0321,.1511;5.1955,.8367,-.1182;4.8246,-1.261,-.2168;4.4489,-.1145,-.1346;.316,.5994,.0944;1.2049,1.6703,.0949;.7846,-.7086,.0286;3.0244,.1339,-.05;2.5626,1.4415,.0222;2.1459,-.9381,-.0454;-2.8849,-1.9083,-1.5665;-3.531,2.0457,-.8638;.8278,2.6829,.1493;.121,-1.5615,.0389;3.2426,2.2811,.0203;2.5021,-1.9566,-.0986;-3.961,-1.7341,-1.5694;-2.6494,-2.716,-.8737;-2.5649,-2.1878,-2.5669;-2.8527,2.867,-.6367;-4.5539,2.4132,-.8525;-3.3095,1.6498,-1.8547; 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 898 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 136 Dim 658 ENuc 1392.3300670264 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 7.690e-06 Time for diagonalization 0.147 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.075 sec Total time needed 0.224 sec 16 15 8 8 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 253.1280609999999 AuxInfo=1/0/N:15,16,13,14,10,11,12,9,8,6,7,4,5,3,2,1/E:(1,2)(3,4)(5,6)(10,11)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1,15.4,16.1/rA:26nS1P4OOOO1O1NC3C3C3C3C3C3CCHHHHHHHHHH/rB:s1;s2;s2;s2;;;s6s7;s3;s9;s9;s8;s10s12;s11s12;s4;s5;s10;s11;s13;s14;s15;s15;s15;s16;s16;s16;/rC:-2.4533,-1.2183,1.7119;-2.2927,-.0455,.2131;-.9981,.9341,.1613;-2.1682,-.7139,-1.2295;-3.4512,1.0321,.1511;5.1955,.8367,-.1182;4.8246,-1.261,-.2168;4.4489,-.1145,-.1346;.316,.5994,.0944;1.2049,1.6703,.0949;.7846,-.7086,.0286;3.0244,.1339,-.05;2.5626,1.4415,.0222;2.1459,-.9381,-.0454;-2.8849,-1.9083,-1.5665;-3.531,2.0457,-.8638;.8278,2.6829,.1493;.121,-1.5615,.0389;3.2426,2.2811,.0203;2.5021,-1.9565,-.0986;-3.961,-1.7341,-1.5694;-2.6494,-2.716,-.8737;-2.5649,-2.1878,-2.5669;-2.8527,2.867,-.6367;-4.5539,2.4132,-.8525;-3.3095,1.6498,-1.8547; 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" 253.1280609999999 AuxInfo=1/0/N:15,16,13,14,10,11,12,9,8,6,7,4,5,3,2,1/E:(1,2)(3,4)(5,6)(10,11)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1,15.4,16.1/rA:26nS1P4OOOO1O1NC3C3C3C3C3C3CCHHHHHHHHHH/rB:s1;s2;s2;s2;;;s6s7;s3;s9;s9;s8;s10s12;s11s12;s4;s5;s10;s11;s13;s14;s15;s15;s15;s16;s16;s16;/rC:-2.4533,-1.2183,1.7119;-2.2927,-.0455,.2131;-.9981,.9341,.1613;-2.1682,-.7139,-1.2295;-3.4512,1.0321,.1511;5.1955,.8367,-.1182;4.8246,-1.261,-.2168;4.4489,-.1145,-.1346;.316,.5994,.0944;1.2049,1.6703,.0949;.7846,-.7086,.0286;3.0244,.1339,-.05;2.5626,1.4415,.0222;2.1459,-.9381,-.0454;-2.8849,-1.9083,-1.5665;-3.531,2.0457,-.8638;.8278,2.6829,.1493;.121,-1.5615,.0389;3.2426,2.2811,.0203;2.5021,-1.9566,-.0986;-3.961,-1.7341,-1.5694;-2.6494,-2.716,-.8737;-2.5649,-2.1878,-2.5669;-2.8527,2.867,-.6367;-4.5539,2.4132,-.8525;-3.3095,1.6498,-1.8547; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S P O N C H 2.4900 2.1200 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 1562 GEPOL Volume 1699.6651 GEPOL Surface-area 966.3919 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -1481.39940596 1392.33006703 -2873.72947299 -4802.80861334 1929.07914035 -0.02492634 -2958.41155575 1477.01214979 2.00297036 67.999978803809 67.999978803809 135.999957607619 -103.840479643757 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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102.6229 102.9007 103.6085 104.5521 104.8491 105.2443 105.4203 105.7196 105.9983 106.2827 106.3095 106.4454 106.5608 106.6783 106.9671 107.4370 107.9822 108.4424 109.0266 109.3148 109.7140 110.3206 110.5603 111.0589 111.6824 112.0530 112.3426 112.6511 112.7816 113.0264 113.3632 113.8123 114.0477 114.2111 114.3474 115.3559 115.9438 116.4089 116.5395 116.8039 116.9131 117.0517 117.8448 117.9166 118.1843 118.3530 118.3949 118.6384 118.7809 119.0321 119.1089 120.6350 121.2575 121.8180 123.9640 124.5509 124.8000 125.2561 125.6273 125.7279 126.1388 126.2103 126.6531 126.9391 127.0897 128.3164 128.6097 128.6357 129.4638 130.7316 130.8561 131.0561 131.2701 131.9923 132.3029 132.7607 132.8870 133.6547 134.5482 135.2714 135.7079 136.4417 136.8169 137.0689 137.2772 137.4036 138.0176 138.2461 138.3585 139.1852 139.2828 139.6586 139.7192 140.5054 141.0607 141.3617 141.8752 141.9520 142.0706 142.4502 142.7201 142.9152 143.7312 144.0898 144.7903 145.3070 145.7580 146.3024 146.3774 146.7640 147.1109 147.2730 147.3115 147.4369 147.8023 147.9973 148.1760 148.4760 149.7693 149.8681 150.1203 150.8753 151.5001 152.3547 152.9095 153.1575 153.3990 153.6874 154.2779 154.4594 154.9704 155.4126 155.7346 156.3742 157.0120 157.5000 159.1128 160.5666 161.2741 161.5544 162.7296 162.8536 163.3170 163.4908 166.2428 166.4490 166.8903 167.4613 170.5835 171.6236 172.3045 172.3973 173.0659 173.5479 175.8687 176.2915 177.1313 177.5362 177.8884 178.2891 179.9920 180.9923 181.3980 182.5154 184.6970 184.9485 186.0789 186.5998 187.2385 187.6359 188.1522 189.1203 189.1881 189.6224 190.0197 190.4757 191.2830 191.8032 191.9644 192.0357 196.4527 197.1630 197.4444 198.1375 200.2216 201.1972 201.9072 204.0441 206.0948 206.8207 208.3981 216.5833 229.1433 232.4345 246.2455 246.9884 259.7174 445.2197 523.6992 619.9723 631.0747 632.8975 634.6837 636.9909 642.0779 642.4475 656.3581 890.7555 1199.7562 1201.8141 1202.5663 1204.2177 1208.0579 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 S P O O O O O N C C C C C C C C H H H H H H H H H H -0.411588 0.704840 -0.299688 -0.328457 -0.331242 -0.387559 -0.387273 0.530314 0.293482 -0.173481 -0.124241 0.029076 -0.103433 -0.139940 -0.108975 -0.112597 0.152892 0.125872 0.164166 0.163316 0.131726 0.113523 0.129742 0.120510 0.127806 0.121209 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 S P O O O O O N C C C C C C C C H H H H H H H H H H 16.4116 14.2952 8.2997 8.3285 8.3312 8.3876 8.3873 6.4697 5.7065 6.1735 6.1242 5.9709 6.1034 6.1399 6.1090 6.1126 0.8471 0.8741 0.8358 0.8367 0.8683 0.8865 0.8703 0.8795 0.8722 0.8788 16.0000 15.0000 8.0000 8.0000 8.0000 8.0000 8.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.4116 0.7048 -0.2997 -0.3285 -0.3312 -0.3876 -0.3873 0.5303 0.2935 -0.1735 -0.1242 0.0291 -0.1034 -0.1399 -0.1090 -0.1126 0.1529 0.1259 0.1642 0.1633 0.1317 0.1135 0.1297 0.1205 0.1278 0.1212 2.0320 5.5288 2.1714 2.0509 2.1293 1.8688 1.8707 4.1602 3.8032 3.9959 3.9512 3.7855 4.0400 4.1179 3.8228 3.8440 1.0029 1.0288 1.0113 1.0145 0.9876 1.0024 0.9908 0.9906 0.9900 0.9922 2.0320 5.5288 2.1714 2.0509 2.1293 1.8688 1.8707 4.1602 3.8032 3.9959 3.9512 3.7855 4.0400 4.1179 3.8228 3.8440 1.0029 1.0288 1.0113 1.0145 0.9876 1.0024 0.9908 0.9906 0.9900 0.9922 -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 1.9169 1.0696 1.1412 1.2583 1.0150 0.8543 0.8554 0.1833 1.5769 1.5780 0.9980 1.3580 1.3375 1.5103 0.9822 1.5175 0.9594 1.3621 1.3934 0.9369 0.9313 0.9751 0.9761 0.9766 0.9799 0.9768 0.9730 0 1 1 2 1 3 1 4 2 8 3 14 4 15 5 6 5 7 6 7 7 11 8 9 8 10 9 12 9 16 10 13 10 17 11 12 11 13 12 18 13 19 14 20 14 21 14 22 15 23 15 24 15 25 -0.011032899 -1481.410438858371 -10.09967 7.57954 -2.52013 1.68636 -0.82921 0.85715 -8.11705 6.21296 -1.90410 3.27282 8.31885