Orca 4.2.1 RELEASE 1 2 3 4 5 6 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s3p2d1f 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 Cl Cl F F F F O N N N C C C C C C C C C C C C C H H H H H H H H H H H 1 1 2 2 2 2 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 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 Number of auxiliary basis functions 1252 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 188 Dim 889 ENuc 2314.0261984921 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVNR off 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 LIBINT 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 7.005e-06 Time for diagonalization 0.305 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.191 sec Total time needed 0.502 sec 17 17 9 9 9 9 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX GRIDX6 NOFINALGRIDX grid4 nofinalgrid scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 8 cpcm smd true smdsolvent "1-OCTANOL" 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Epsilon 9.8629 Refrac 1.0000 Rsolv 1.3000 Surface type GEPOL SES Epsilon function type CPCM Cl F O N C H 2.3800 1.7300 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! ( 0.3s) GEPOL surface points 1360 GEPOL Volume 2534.2669 GEPOL Surface-area 1244.0233 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.6s -2061.44244350 2314.02619849 -4375.46864199 -7439.94812840 3064.47948640 -0.02875022 -4117.30059143 2055.85814793 2.00271628 94.000340772752 94.000340772752 188.000681545504 -143.918368900545 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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82.5700 82.7427 83.0572 83.2089 83.4207 83.5637 83.8265 83.9054 84.0554 84.2129 84.3393 84.6120 84.7830 84.8858 85.1576 85.3356 85.4162 85.6060 85.8389 86.0044 86.2475 86.4730 86.7252 87.1447 87.2613 87.3114 87.5790 87.6316 87.9774 88.0925 88.3780 88.4058 88.5430 88.8851 88.9505 89.1331 89.2852 89.3825 89.5381 89.6933 89.7790 90.0113 90.2874 90.3493 90.6532 90.9184 91.0244 91.2501 91.4080 91.4488 91.6287 92.0562 92.1331 92.5169 92.7796 92.9599 93.2006 93.2702 93.5910 93.8360 94.0302 94.2146 94.2612 94.5394 94.8757 95.0454 95.1936 95.7232 95.7649 95.9961 96.2162 96.3132 96.5741 96.7633 97.0420 97.2000 97.2993 97.3545 97.8825 98.1922 98.6611 98.8983 98.9986 99.1043 99.4856 99.5578 99.9239 100.0060 100.1742 100.5321 100.7977 101.0550 101.1732 101.4690 101.5661 101.6491 101.9730 102.0919 102.5210 102.7583 103.1956 103.2996 103.4691 103.9959 104.3059 104.3914 104.5112 104.6008 104.7364 105.3672 105.5331 105.7202 105.9487 106.0422 106.1239 106.3718 106.5222 106.7070 106.8425 107.0505 107.4344 107.7238 107.9292 108.1183 108.2759 108.4500 108.6274 108.9535 109.2162 109.3522 109.4136 109.6455 109.9281 110.1374 110.5188 110.8176 110.8836 111.1503 111.3668 111.7391 111.8379 112.0257 112.3025 112.5779 112.7397 113.0775 113.2103 113.3497 113.6478 113.8359 114.0932 114.4231 114.5420 114.8992 115.2010 115.3225 115.5061 115.7145 116.1461 116.3080 116.6335 116.9233 117.1416 117.6538 117.7917 118.0645 118.1666 118.8450 119.0202 119.1289 119.6124 119.7477 119.8489 120.3044 120.5115 120.7486 120.9858 121.3373 121.6217 122.0406 122.3004 122.5663 122.8104 122.8999 123.3931 123.9657 124.1217 125.2422 125.8232 126.1974 126.4556 127.0332 127.3871 127.8379 128.5025 129.0856 129.5661 129.6565 130.1820 130.3089 130.8927 131.5335 131.9377 132.0835 132.2236 132.5130 132.8280 133.0406 133.3172 133.5620 133.8706 133.9853 134.2973 134.5675 134.7262 135.2826 135.3226 135.6029 135.6390 135.8429 136.2266 136.6223 136.8937 137.1326 137.3475 137.9298 138.0736 138.7207 138.8438 139.2741 139.6405 140.5934 141.0612 141.2872 141.7815 142.3716 142.7423 143.0673 143.2325 143.4825 143.6588 143.8491 144.1388 144.5351 144.8014 145.4772 146.1106 146.5847 146.8233 147.2757 147.5098 147.8236 148.3560 148.6723 149.1732 149.7837 150.3063 150.6343 150.8678 151.3024 151.5533 151.7453 152.0828 152.4708 152.8535 153.6983 153.8301 154.4231 154.4942 154.6161 155.5087 155.9748 156.0820 156.8088 157.3245 157.6602 157.9301 158.8620 159.6135 159.7316 160.1014 160.4221 161.2396 161.8890 162.6628 165.3854 166.7574 167.1001 167.7618 170.9140 172.5670 173.0514 174.0780 174.8519 175.9009 183.3632 184.9746 186.2372 188.5191 188.7408 188.7847 188.9539 188.9784 189.0188 189.2528 189.3413 189.5760 189.7457 190.4284 191.5532 191.9334 192.9192 193.4326 194.0127 194.8654 195.0381 195.8655 196.9600 199.0749 199.5818 200.6017 202.4109 202.5845 203.0271 203.4903 204.4136 205.4345 206.7668 207.9369 208.3084 221.4621 222.4049 222.8301 223.2990 223.9830 224.3690 227.2613 228.0540 228.2069 228.5404 229.0865 229.8410 230.3771 230.7363 230.7757 232.7203 234.3543 234.6226 239.2038 240.0603 242.3649 244.1786 245.2058 245.7151 245.9547 246.1113 247.4645 247.9374 248.4213 249.3504 294.7230 295.7959 297.2747 299.4111 312.2663 313.2566 611.9650 622.8199 624.6010 629.3289 631.2915 633.6411 635.3516 636.7600 638.7835 640.3719 644.2142 648.7558 651.7871 712.6065 715.7337 878.6279 883.8645 902.7809 1211.0356 1555.7963 1559.8061 1561.3910 1563.6988 -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 33 Cl Cl F F F F O N N N C C C C C C C C C C C C C H H H H H H H H H H H -0.082081 -0.085175 -0.198729 -0.203188 -0.196379 -0.198339 -0.296152 0.113088 -0.344107 -0.408656 0.117516 -0.106552 -0.059714 0.004168 0.005294 -0.164682 0.440984 -0.125343 -0.177277 0.061956 0.098941 0.288006 0.062931 0.077850 0.118238 0.127877 0.135609 0.122914 0.142881 0.122987 0.144692 0.175570 0.125467 0.159402 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 Cl Cl F F F F O N N N C C C C C C C C C C C C C H H H H H H H H H H H 17.0821 17.0852 9.1987 9.2032 9.1964 9.1983 8.2962 6.8869 7.3441 7.4087 5.8825 6.1066 6.0597 5.9958 5.9947 6.1647 5.5590 6.1253 6.1773 5.9380 5.9011 5.7120 5.9371 0.9222 0.8818 0.8721 0.8644 0.8771 0.8571 0.8770 0.8553 0.8244 0.8745 0.8406 17.0000 17.0000 9.0000 9.0000 9.0000 9.0000 8.0000 7.0000 7.0000 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 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.0821 -0.0852 -0.1987 -0.2032 -0.1964 -0.1983 -0.2962 0.1131 -0.3441 -0.4087 0.1175 -0.1066 -0.0597 0.0042 0.0053 -0.1647 0.4410 -0.1253 -0.1773 0.0620 0.0989 0.2880 0.0629 0.0778 0.1182 0.1279 0.1356 0.1229 0.1429 0.1230 0.1447 0.1756 0.1255 0.1594 1.2405 1.2184 1.1017 1.0927 1.0907 1.0877 2.0895 3.3666 2.8668 3.0244 3.7194 3.8912 3.9146 3.4769 3.9565 3.9937 4.3372 4.0508 4.0548 4.0519 3.8617 4.1430 4.0441 1.0607 1.0234 1.0044 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