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 26 27 28 29 30 31 Cl S O 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 2 3 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 241.65249999999986 AuxInfo=1/0/N:8,9,5,6,15,16,13,14,10,11,12,7,1,4,3,2/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,15.1/rA:32nClSO1NCCC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s3s4;s5;s6;s2;s10;s1s11;s11;s12;s13;s14s15;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s13;s14;s15;s16;/rC:-2.6903,-1.8704,-.5478;.5684,-1.131,.3716;1.5516,1.1642,1.2475;2.8895,.0285,-.1762;3.9726,.993,-.0097;3.1279,-1.0835,-1.0838;1.7621,.2037,.5287;3.858,2.1842,-.943;3.7948,-2.2741,-.4184;-.7883,-.4689,1.3853;-1.7365,.3875,.6083;-2.6491,-.1537,-.2962;-1.7366,1.7711,.7678;-3.527,.6387,-1.0175;-2.6075,2.5802,.0541;-3.5032,2.0139,-.8402;4.0068,1.3233,1.0278;4.9072,.4615,-.1934;2.1921,-1.3805,-1.56;3.7566,-.7077,-1.8928;4.7106,2.8503,-.8042;3.8474,1.873,-1.9888;2.9513,2.7573,-.7485;3.9714,-3.061,-1.1526;4.7592,-2.0002,.0119;3.1751,-2.6912,.3758;-.3628,.0785,2.2241;-1.2855,-1.3475,1.7972;-1.042,2.2173,1.4675;-4.2251,.1876,-1.7102;-2.585,3.6524,.1977;-4.188,2.6358,-1.4017; 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 964 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 136 Dim 742 ENuc 1344.8058964031 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 8.069e-06 Time for diagonalization 0.200 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.113 sec Total time needed 0.316 sec 17 16 8 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 1 241.65249999999986 AuxInfo=1/0/N:8,9,5,6,15,16,13,14,10,11,12,7,1,4,3,2/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,15.1/rA:32nClSO1NCCC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s3s4;s5;s6;s2;s10;s1s11;s11;s12;s13;s14s15;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s13;s14;s15;s16;/rC:-2.6903,-1.8704,-.5478;.5684,-1.131,.3716;1.5516,1.1642,1.2475;2.8895,.0285,-.1762;3.9726,.993,-.0097;3.1279,-1.0835,-1.0838;1.7621,.2037,.5287;3.858,2.1842,-.943;3.7948,-2.2741,-.4184;-.7883,-.4689,1.3853;-1.7365,.3875,.6083;-2.6491,-.1537,-.2962;-1.7366,1.7711,.7678;-3.527,.6387,-1.0175;-2.6075,2.5802,.0541;-3.5032,2.0139,-.8402;4.0068,1.3233,1.0278;4.9072,.4615,-.1934;2.1921,-1.3805,-1.56;3.7566,-.7077,-1.8928;4.7106,2.8503,-.8042;3.8474,1.873,-1.9888;2.9513,2.7573,-.7485;3.9714,-3.061,-1.1526;4.7592,-2.0002,.0119;3.1751,-2.6912,.3758;-.3628,.0785,2.2241;-1.2855,-1.3475,1.7972;-1.042,2.2173,1.4675;-4.2251,.1876,-1.7102;-2.585,3.6524,.1977;-4.188,2.6358,-1.4017; 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" 241.65249999999986 AuxInfo=1/0/N:8,9,5,6,15,16,13,14,10,11,12,7,1,4,3,2/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,15.1/rA:32nClSO1NCCC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s3s4;s5;s6;s2;s10;s1s11;s11;s12;s13;s14s15;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s13;s14;s15;s16;/rC:-2.6903,-1.8704,-.5478;.5684,-1.131,.3716;1.5516,1.1642,1.2475;2.8895,.0285,-.1762;3.9726,.993,-.0097;3.1279,-1.0835,-1.0838;1.7621,.2037,.5287;3.858,2.1842,-.943;3.7948,-2.2741,-.4184;-.7883,-.4689,1.3853;-1.7365,.3875,.6083;-2.6491,-.1537,-.2962;-1.7366,1.7711,.7678;-3.527,.6387,-1.0175;-2.6075,2.5802,.0541;-3.5032,2.0139,-.8402;4.0068,1.3233,1.0278;4.9072,.4615,-.1934;2.1921,-1.3805,-1.56;3.7566,-.7077,-1.8928;4.7106,2.8503,-.8042;3.8474,1.873,-1.9888;2.9513,2.7573,-.7485;3.9714,-3.061,-1.1526;4.7592,-2.0002,.0119;3.1751,-2.6912,.3758;-.3628,.0785,2.2241;-1.2855,-1.3475,1.7972;-1.042,2.2173,1.4675;-4.2251,.1876,-1.7102;-2.585,3.6524,.1977;-4.188,2.6358,-1.4017; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Cl S O N C H 2.3800 2.4900 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 1815 GEPOL Volume 1927.6513 GEPOL Surface-area 1043.5284 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1455.39994259 1344.80589640 -2800.20583899 -4669.02836346 1868.82252446 -0.01842811 -2906.73672919 1451.33678660 2.00279960 68.000031283868 68.000031283868 136.000062567735 -99.505340875205 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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89.1206 89.3677 89.5451 89.6610 89.7408 89.9977 90.1629 90.2480 90.5601 90.8306 90.8911 91.1233 91.5492 91.8945 92.0928 92.3816 92.4440 92.8131 93.1100 93.4302 93.5672 93.6925 94.0394 94.2581 94.4069 94.5235 94.9362 95.1973 95.2324 95.2696 95.4797 95.7803 96.2515 96.7626 96.8869 97.0026 97.2422 97.6506 97.7501 97.8287 98.1083 98.4290 98.6955 98.8116 99.0171 99.2257 99.2815 99.5424 99.8109 99.9058 100.3883 100.7636 100.9445 101.2966 101.4675 101.9201 102.1470 102.2280 102.3894 102.8677 102.9768 103.2873 103.4934 103.6700 104.0144 104.2401 104.5493 104.7199 105.0233 105.3040 105.5051 105.5507 105.8687 106.0506 106.1252 106.5322 106.8604 107.0092 107.5475 107.6649 107.8269 107.9689 108.0810 108.2931 108.6522 108.8353 109.0370 109.1836 109.3192 109.6392 110.3822 110.4442 110.7556 111.1630 111.4259 111.7347 111.9031 112.4339 112.6869 112.7525 112.8302 113.0208 113.2832 113.4368 113.6756 113.8804 114.1103 114.2494 114.5956 114.9259 115.2799 115.3067 115.5419 115.6975 116.0428 116.3693 117.0921 117.1982 117.3459 117.4978 117.7517 117.8358 117.9883 118.3148 118.6852 118.9065 118.9858 119.2428 119.4438 119.6511 119.7787 120.1053 120.4959 120.6051 120.7803 121.1783 121.2707 121.3909 121.9294 122.1382 122.4606 122.7789 123.4848 123.9138 124.2683 124.5798 124.7240 125.8846 126.5846 126.7048 127.0577 127.2209 127.6509 127.8193 128.3590 128.9075 129.1701 129.4606 129.7992 130.2022 130.8646 131.0069 131.2765 131.7339 131.9270 132.4923 132.8482 133.3571 133.4567 134.4256 134.6859 134.7597 134.8804 135.2367 135.6267 135.8237 136.5099 136.9624 137.2804 137.4572 138.0184 138.5488 139.4836 139.9437 140.3963 140.9728 141.3289 141.9602 142.5943 143.0608 143.1949 143.5800 143.7984 144.0421 144.8583 145.5310 145.8631 146.3880 146.6929 147.1536 147.3779 147.4062 147.6271 148.0522 148.3580 148.3879 148.8102 149.0028 149.1955 149.6336 150.2603 150.3539 150.6670 151.2719 151.4766 151.6939 151.8816 152.2525 152.4136 152.7877 153.4014 153.6093 154.2015 154.9359 155.0026 155.5599 156.0703 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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 Cl S O 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 17.0914 16.1187 8.5202 7.1191 6.0241 6.0538 5.6810 6.2490 6.2390 6.0965 5.9713 6.0052 6.1430 6.1378 6.1504 6.1653 0.9138 0.9042 0.9062 0.8975 0.9060 0.9193 0.9165 0.9063 0.9142 0.9240 0.8757 0.8493 0.8578 0.8596 0.8418 0.8419 17.0000 16.0000 8.0000 7.0000 6.0000 6.0000 6.0000 6.0000 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.0914 -0.1187 -0.5202 -0.1191 -0.0241 -0.0538 0.3190 -0.2490 -0.2390 -0.0965 0.0287 -0.0052 -0.1430 -0.1378 -0.1504 -0.1653 0.0862 0.0958 0.0938 0.1025 0.0940 0.0807 0.0835 0.0937 0.0858 0.0760 0.1243 0.1507 0.1422 0.1404 0.1582 0.1581 1.2391 2.3198 1.9782 3.1734 3.8652 3.8922 4.2696 3.9231 3.9106 3.8037 3.5284 3.9534 3.8948 3.9623 3.9224 3.9267 1.0163 0.9967 1.0135 0.9943 1.0063 1.0046 1.0109 1.0085 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