Orca 4.2.1 RELEASE 1 2 3 4 5 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 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 32 33 34 35 36 37 Cl O O N N N 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 1 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,16,17,15,13,20,14,8,9,7,1,6,5,4,2,3/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,17.2/rA:38ClOONN2N2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s2s7;s3s4s8;s7;s7;s7;s4s6;s3;s5s6;s14;s14;s16;s17;s1s18s19;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s15;s16;s17;s18;s19;/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 1180 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 156 Dim 883 ENuc 1728.6285458003 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 8.020e-06 Time for diagonalization 0.368 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.577 sec Total time needed 0.948 sec 17 8 8 7 7 7 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 1 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,16,17,15,13,20,14,8,9,7,1,6,5,4,2,3/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,17.2/rA:38ClOONN2N2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s2s7;s3s4s8;s7;s7;s7;s4s6;s3;s5s6;s14;s14;s16;s17;s1s18s19;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s15;s16;s17;s18;s19;/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" 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,16,17,15,13,20,14,8,9,7,1,6,5,4,2,3/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,17.2/rA:38ClOONN2N2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s2s7;s3s4s8;s7;s7;s7;s4s6;s3;s5s6;s14;s14;s16;s17;s1s18s19;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Epsilon 9.8629 Refrac 1.0000 Rsolv 1.3000 Surface type GEPOL SES Epsilon function type CPCM Cl O N C H 2.3800 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! ( 0.4s) GEPOL surface points 1448 GEPOL Volume 2195.2314 GEPOL Surface-area 1108.6546 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.9s -1319.32835308 1728.62854580 -3047.95689888 -5238.02072975 2190.06383086 -0.02545235 -2634.27179144 1314.94343836 2.00333468 78.000042485598 78.000042485598 156.000084971197 -104.208286796891 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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31.5374 31.7386 31.8901 32.0286 32.3422 32.6732 32.7004 32.9375 33.1798 33.5052 33.6059 33.8521 33.9742 34.3430 34.4306 34.7692 34.9735 35.1219 35.2240 35.4980 35.6015 35.8719 36.0711 36.3313 36.4627 36.5566 36.7902 36.8290 37.1662 37.2622 37.4191 37.7054 37.9175 38.0611 38.1619 38.3146 38.5020 38.7525 38.9006 39.0438 39.1973 39.2683 39.5151 39.8849 40.0289 40.2492 40.4349 40.6153 40.6387 40.9842 41.2664 41.3827 41.6589 41.8537 41.9999 42.1071 42.2429 42.3543 42.5610 42.7419 42.8029 43.0908 43.1994 43.4244 43.5582 43.7440 43.7972 43.9900 44.0711 44.3482 44.5130 44.5400 44.9174 45.0471 45.2658 45.5589 45.6324 45.6604 45.7842 45.8780 46.2280 46.3727 46.6360 46.6970 47.2655 47.5332 47.5906 47.7091 47.8400 47.9001 48.1006 48.2860 48.4438 48.7416 48.8125 49.2127 49.4723 49.5162 49.6468 49.9168 50.4645 50.7997 50.9450 51.0369 51.4883 51.6936 51.7840 51.9749 52.1133 52.3298 52.6400 52.8165 53.0959 53.2603 53.7593 53.8022 54.4156 54.7570 54.9058 55.3584 55.7366 55.8638 56.0191 56.4111 56.5050 56.7083 56.9616 57.3912 57.6273 57.7839 58.0663 58.2296 58.6686 59.1505 59.3857 59.5372 59.8227 59.8619 60.0854 60.3206 60.7583 60.9512 61.0488 61.4022 61.8043 61.8776 62.2792 62.3904 62.7423 62.8125 62.9523 63.1998 63.3710 63.6655 64.1640 64.3821 64.6448 64.8374 65.2013 65.4617 65.6994 65.9121 66.0696 66.3477 66.5738 66.8113 66.9046 67.3165 67.6214 67.9196 68.3447 68.5637 69.1861 69.6734 70.2084 70.4654 70.6337 71.0789 71.6682 72.1592 72.5735 72.6841 72.8855 73.2211 73.6387 73.9344 74.3131 74.5412 74.9053 75.1793 75.6098 75.8297 76.0974 76.1158 76.5960 76.6813 76.8466 77.0264 77.5102 77.6410 77.6835 78.1320 78.5095 78.5509 78.6899 78.9278 79.0545 79.2558 79.4036 79.5838 79.7338 79.8748 79.9916 80.0593 80.1932 80.3520 81.0213 81.2268 81.3666 81.4839 81.5606 81.6288 81.9070 81.9543 82.2585 82.4186 82.4722 82.6348 82.7954 82.8448 82.9751 83.2186 83.6867 83.9141 83.9772 84.1019 84.3138 84.5115 84.8110 84.8375 85.1403 85.3036 85.3593 85.5234 85.6408 85.8158 86.1620 86.3385 86.5246 86.8439 87.0348 87.1157 87.4539 87.6268 87.7178 87.9093 88.1570 88.3786 88.5491 88.6343 88.7750 89.0962 89.1301 89.2707 89.5393 89.6768 89.8678 89.9663 90.0096 90.2799 90.4253 90.8206 91.1185 91.2142 91.3954 91.4811 91.7731 91.8656 92.1966 92.2682 92.4576 92.6595 92.7805 92.9354 93.0791 93.4296 93.5097 93.6988 93.8118 94.0469 94.1950 94.3606 94.5239 94.6425 94.8707 94.9843 95.0478 95.3241 95.4289 95.6379 95.8989 96.2016 96.2817 96.4148 96.6887 96.8866 96.9766 97.2421 97.5721 97.6736 97.8283 97.8733 98.1486 98.2437 98.7506 98.8056 98.9439 99.1581 99.4067 99.5694 99.6825 99.7865 100.0094 100.5380 100.5791 100.8363 101.0015 101.3780 101.6291 101.7542 102.2546 102.4253 102.6320 102.8452 103.1137 103.2886 103.4416 103.6170 103.7026 103.7810 104.0887 104.2925 104.3382 104.7154 104.7960 104.9510 105.1494 105.4776 105.6281 105.8473 106.2344 106.3311 106.5762 106.6933 106.7552 106.9018 107.0709 107.2014 107.6472 107.7830 107.8676 108.2042 108.3679 108.7838 108.9566 109.0474 109.2513 109.2799 109.5400 109.7017 110.3397 110.5274 110.5819 110.7636 110.8671 111.0636 111.8139 112.0138 112.0714 112.5128 112.6642 112.8043 113.0792 113.1971 113.3902 113.6609 114.0116 114.2280 114.5880 114.6531 115.0036 115.2079 115.3924 115.5207 115.8032 115.8500 116.0906 116.1826 116.3026 116.5042 116.7386 116.8838 117.0541 117.2593 117.6189 117.6918 117.9599 117.9677 118.2116 118.3804 118.4934 118.7087 118.8246 119.1787 119.3780 119.5455 119.7636 119.8079 120.0033 120.3647 120.4139 120.7658 121.0089 121.3734 121.4323 121.5941 122.0542 122.1577 122.8762 123.1846 123.2969 123.6634 123.7974 124.5317 124.8428 125.1791 125.6882 125.8781 126.1280 126.7143 126.8470 127.1696 127.4356 127.5807 128.1472 128.5896 128.7021 128.8026 129.3154 129.5188 129.7010 129.8167 130.2023 130.4106 130.5810 130.8628 131.2495 131.5396 131.6657 131.8878 131.9406 132.0861 132.2518 132.5472 132.6248 132.9511 133.1278 133.6272 133.7793 133.9385 134.2120 134.3263 134.7952 135.0660 135.1701 135.2531 135.6245 136.2289 136.4435 136.7201 136.8701 137.4236 138.0099 138.1630 138.3669 138.5766 138.7983 139.1426 139.5197 139.8880 140.0758 140.3674 140.9066 141.3391 141.7108 141.7707 142.0198 142.2965 142.6268 142.7620 143.3479 143.4642 143.7103 143.9110 144.1799 144.4046 144.7641 145.3325 145.5709 145.8016 146.0573 146.3888 146.6733 146.8214 147.4846 147.7712 147.8667 148.1166 148.2223 148.3727 148.9223 149.2075 149.5073 149.7914 150.2593 150.3023 150.6011 150.6999 151.0550 151.1080 151.6954 151.8028 152.0916 152.5861 152.8441 153.2041 153.5569 154.1276 154.7914 154.9486 155.0668 155.4433 155.6097 155.7619 156.0930 156.4171 156.9319 157.2612 157.7678 158.1213 158.3745 158.5412 158.6714 158.9593 159.1928 159.8205 160.1429 160.7996 161.1590 161.6090 162.2019 162.6705 163.4141 163.7884 165.4122 167.2928 168.2562 169.2029 170.0859 170.9313 172.0023 173.2986 174.7922 176.1332 180.2903 181.5922 183.6149 185.7980 186.6492 187.7148 188.5374 188.9530 190.4014 192.1541 193.9771 196.5404 197.5353 204.5841 204.9812 207.9343 208.9879 221.5994 222.9495 223.4475 227.4153 229.5837 294.8274 297.4218 312.5355 616.3496 626.7728 627.2570 632.0791 633.0798 634.5270 636.7431 637.1088 640.8010 647.1337 647.5189 649.7077 651.7806 654.3399 712.1637 879.9825 885.0665 902.5561 1208.2199 1218.2870 -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 34 35 36 37 Cl O O N N N 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 -0.104139 -0.392668 -0.302506 0.110943 -0.359041 -0.397223 0.210833 0.121428 0.085499 -0.366633 -0.353731 -0.347156 0.081660 0.335643 0.088490 -0.288783 -0.195669 -0.104193 -0.187827 0.073991 0.108761 0.168425 0.098258 0.102703 0.100070 0.099354 0.104656 0.095267 0.108492 0.094278 0.095139 0.218827 0.166508 0.163735 0.142902 0.136126 0.144053 0.143526 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 Cl O O N N N 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 17.1041 8.3927 8.3025 6.8891 7.3590 7.3972 5.7892 5.8786 5.9145 6.3666 6.3537 6.3472 5.9183 5.6644 5.9115 6.2888 6.1957 6.1042 6.1878 5.9260 0.8912 0.8316 0.9017 0.8973 0.8999 0.9006 0.8953 0.9047 0.8915 0.9057 0.9049 0.7812 0.8335 0.8363 0.8571 0.8639 0.8559 0.8565 17.0000 8.0000 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 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 1.0000 1.0000 -0.1041 -0.3927 -0.3025 0.1109 -0.3590 -0.3972 0.2108 0.1214 0.0855 -0.3666 -0.3537 -0.3472 0.0817 0.3356 0.0885 -0.2888 -0.1957 -0.1042 -0.1878 0.0740 0.1088 0.1684 0.0983 0.1027 0.1001 0.0994 0.1047 0.0953 0.1085 0.0943 0.0951 0.2188 0.1665 0.1637 0.1429 0.1361 0.1441 0.1435 1.1997 2.0307 2.0961 3.2836 2.8441 3.0628 3.6958 3.9491 3.9379 3.9272 3.9397 3.9100 4.0719 3.7079 4.0071 4.0470 3.8997 3.9615 4.0491 3.8346 1.0152 0.9794 1.0153 1.0069 1.0174 1.0044 1.0049 1.0049 1.0009 1.0074 1.0115 1.0175 1.0176 0.9935 1.0105 1.0320 1.0028 1.0065 1.1997 2.0307 2.0961 3.2836 2.8441 3.0628 3.6958 3.9491 3.9379 3.9272 3.9397 3.9100 4.0719 3.7079 4.0071 4.0470 3.8997 3.9615 4.0491 3.8346 1.0152 0.9794 1.0153 1.0069 1.0174 1.0044 1.0049 1.0049 1.0009 1.0074 1.0115 1.0175 1.0176 0.9935 1.0105 1.0320 1.0028 1.0065 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 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.9951 0.9902 0.9850 0.9341 1.0276 1.0248 0.8950 1.3151 0.1007 1.6131 1.6223 1.3668 0.9227 0.9275 0.9268 0.9135 0.9195 1.0145 1.0050 0.9780 0.9965 0.9908 0.9893 0.9890 0.9910 0.9880 0.9972 0.9920 0.9518 1.3441 1.3168 0.9614 1.4742 0.9901 1.4394 0.9665 1.3493 0.9798 1.4135 0.9681 0 19 1 7 1 31 2 8 2 13 3 4 3 8 3 12 4 12 4 14 5 12 5 14 6 7 6 9 6 10 6 11 7 8 7 20 8 21 9 22 9 23 9 24 10 25 10 26 10 27 11 28 11 29 11 30 12 32 13 15 13 16 14 33 15 17 15 34 16 18 16 35 17 19 17 36 18 19 18 37 -0.020186702 -1319.348539785423 40.69915 -39.15974 1.53941 -8.23967 6.24838 -1.99130 6.16310 -5.65975 0.50335 2.56679 6.52426