Orca 4.2.1 RELEASE 1 2 3 4 5 17s13p8d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 6s5p4d1f 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 Br O O N N C C C C C C C C C H H H H H H H H H H H H H 1 2 2 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 248.01249999999987 AuxInfo=1/0/N:11,8,14,7,6,12,13,9,10,1,5,4,2,3/CRV:6.3,7.3,8.3,9.3,13.1,14.1/rA:27nBrO1O1NNCCCC3C3CC3C3CHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s2s4;s3s4s5;s7;s5;s1s9s12;s12;s6;s7;s7;s8;s8;s8;s11;s11;s11;s5;s14;s14;s14;/rC:2.5776,.6806,.1229;-.2256,1.7659,-.2217;-2.5373,-2.1671,-.3413;-1.429,-.1609,-.2941;-.3081,-2.1862,-.084;-2.7012,.5808,-.4682;-3.0566,1.4368,.7465;-2.7465,1.3491,-1.7811;-.2366,.5533,-.1823;-1.5022,-1.5371,-.2477;-3.0101,.6823,2.0657;.9106,-1.5942,.0286;.9622,-.246,-.0191;2.0816,-2.4974,.1948;-3.4565,-.1987,-.5327;-4.0753,1.7947,.5744;-2.4272,2.3251,.7982;-2.1167,2.2357,-1.7814;-2.4541,.7155,-2.6196;-3.7733,1.6699,-1.9623;-1.997,.3761,2.3322;-3.3753,1.3101,2.8794;-3.6321,-.2147,2.0411;-.3667,-3.1946,-.0488;2.61,-2.2809,1.123;2.7893,-2.3685,-.624;1.7802,-3.5432,.2164; 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 838 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 132 Dim 633 ENuc 1296.3796816878 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 3.465e-05 Time for diagonalization 0.113 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.091 sec Total time needed 0.206 sec 35 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 248.01249999999987 AuxInfo=1/0/N:11,8,14,7,6,12,13,9,10,1,5,4,2,3/CRV:6.3,7.3,8.3,9.3,13.1,14.1/rA:27nBrO1O1NNCCCC3C3CC3C3CHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s2s4;s3s4s5;s7;s5;s1s9s12;s12;s6;s7;s7;s8;s8;s8;s11;s11;s11;s5;s14;s14;s14;/rC:2.5776,.6806,.1229;-.2256,1.7659,-.2217;-2.5373,-2.1671,-.3413;-1.429,-.1609,-.2941;-.3081,-2.1862,-.084;-2.7012,.5808,-.4682;-3.0566,1.4368,.7465;-2.7465,1.3491,-1.7811;-.2366,.5533,-.1823;-1.5022,-1.5371,-.2477;-3.0101,.6823,2.0657;.9106,-1.5942,.0286;.9622,-.246,-.0191;2.0816,-2.4974,.1948;-3.4565,-.1987,-.5327;-4.0753,1.7947,.5744;-2.4272,2.3251,.7982;-2.1167,2.2357,-1.7814;-2.4541,.7155,-2.6196;-3.7733,1.6699,-1.9623;-1.997,.3761,2.3322;-3.3753,1.3101,2.8794;-3.6321,-.2147,2.0411;-.3667,-3.1946,-.0488;2.61,-2.2809,1.123;2.7893,-2.3685,-.624;1.7802,-3.5432,.2164; 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" 248.01249999999987 AuxInfo=1/0/N:11,8,14,7,6,12,13,9,10,1,5,4,2,3/CRV:6.3,7.3,8.3,9.3,13.1,14.1/rA:27nBrO1O1NNCCCC3C3CC3C3CHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s2s4;s3s4s5;s7;s5;s1s9s12;s12;s6;s7;s7;s8;s8;s8;s11;s11;s11;s5;s14;s14;s14;/rC:2.5776,.6806,.1229;-.2256,1.7659,-.2217;-2.5373,-2.1671,-.3413;-1.429,-.1609,-.2941;-.3081,-2.1862,-.084;-2.7012,.5808,-.4682;-3.0566,1.4368,.7465;-2.7465,1.3491,-1.7811;-.2366,.5533,-.1823;-1.5022,-1.5371,-.2477;-3.0101,.6823,2.0657;.9106,-1.5942,.0286;.9622,-.246,-.0191;2.0816,-2.4974,.1948;-3.4565,-.1987,-.5327;-4.0753,1.7947,.5744;-2.4272,2.3251,.7982;-2.1167,2.2357,-1.7814;-2.4541,.7155,-2.6196;-3.7733,1.6699,-1.9623;-1.997,.3761,2.3322;-3.3753,1.3101,2.8794;-3.6321,-.2147,2.0411;-.3667,-3.1946,-.0488;2.61,-2.2809,1.123;2.7893,-2.3685,-.624;1.7802,-3.5432,.2164; Epsilon 9.8629 Refrac 1.0000 Rsolv 1.3000 Surface type GEPOL SES Epsilon function type CPCM Br O N C H 3.0600 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! ( 0.2s) GEPOL surface points 1000 GEPOL Volume 1920.1503 GEPOL Surface-area 924.1953 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.3s -3185.08847029 1296.37968169 -4481.46815198 -6990.71880093 2509.25064895 -0.02589907 -6363.89490052 3178.80643023 2.00197623 66.000086282956 66.000086282956 132.000172565912 -128.503179120923 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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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 -13141.2860 -1703.8694 -1535.2149 -1535.1388 -1535.1347 -522.9545 -522.7957 -394.2006 -394.1630 -283.9113 -283.1022 -282.1334 -281.1154 -280.7357 -279.9504 -279.3466 -279.1415 -279.0941 -239.8703 -180.7263 -180.4158 -180.4031 -74.9357 -74.8489 -74.8387 -74.5822 -74.5819 -32.9223 -31.9923 -30.0977 -28.9859 -26.2237 -25.0332 -24.1855 -23.1786 -22.7321 -21.1695 -20.9547 -20.1136 -19.1033 -18.7272 -17.5244 -16.6190 -15.9547 -15.6434 -15.0886 -14.9766 -14.6057 -14.4582 -14.2362 -14.1925 -13.9269 -13.7180 -13.4955 -13.0586 -12.5510 -12.3155 -11.9182 -11.7594 -11.6003 -11.2827 -10.6755 -10.5189 -10.1791 -10.0812 -8.6800 0.9227 2.1940 2.3742 3.0945 3.6892 4.0245 4.2123 4.5067 4.6387 4.9608 5.2794 5.3326 5.4587 5.5959 5.8090 6.0048 6.1349 6.3318 6.3943 6.5610 6.7596 6.8283 7.1275 7.5647 7.7030 7.8245 7.9549 8.1927 8.4349 8.5125 8.6360 8.8967 9.0352 9.0560 9.2405 9.3166 9.7561 9.8291 9.9291 9.9926 10.3090 10.4119 10.7040 11.0190 11.1414 11.4239 11.6474 11.8792 12.2948 12.3398 12.5266 12.9061 13.0311 13.2263 13.5350 13.6145 13.8247 13.9553 14.1332 14.2778 14.4598 14.5603 14.7416 14.8136 14.9164 14.9615 15.0767 15.1723 15.2351 15.2749 15.5203 15.6569 15.6878 15.9838 16.2949 16.7467 16.8694 17.1418 17.4530 17.7608 17.7885 18.1208 18.6149 18.7015 18.9185 19.0185 19.1693 19.4935 19.7826 19.8309 20.1594 20.3714 20.7392 21.0061 21.2283 21.8612 22.0004 22.3742 22.5442 22.9613 23.0821 23.5618 23.8137 23.9871 24.1539 24.6679 25.1064 25.2452 25.4617 25.6137 25.8969 26.1885 26.4623 26.7596 26.9031 27.2613 27.3827 27.4877 27.8452 28.1407 28.5151 28.8469 28.9942 29.1270 29.2057 29.4610 29.6507 29.9419 30.1430 30.3569 30.6616 30.9889 31.1065 31.3913 31.7626 32.1062 32.2045 32.3584 32.6306 32.9969 33.3259 33.6160 33.8384 34.0934 34.4162 34.5280 34.8350 34.9802 35.7993 35.8311 36.2217 36.5411 36.7293 37.1765 37.4051 37.5550 38.0681 38.3173 38.4581 38.6370 39.0075 39.2667 39.6506 39.9936 40.0817 40.2232 40.3398 40.8943 41.0629 41.2681 41.4283 41.4953 41.7655 41.8392 41.9280 42.2163 42.3793 42.5379 42.7186 42.9523 43.0674 43.3164 43.4238 43.6264 43.8377 44.0527 44.2626 44.3639 44.6228 44.9156 45.0806 45.3012 45.6306 45.8275 45.9869 46.1187 46.2546 46.5128 46.7243 47.0136 47.1245 47.2920 47.6592 48.0907 48.3760 48.6248 48.8265 49.1185 49.2420 49.8060 50.1649 50.5855 50.6482 50.9920 51.4369 52.3436 52.5006 52.7755 53.1488 53.5221 54.1899 54.2924 55.0399 55.7923 56.1515 56.8679 57.1012 57.6298 57.8701 57.9964 58.3284 58.8785 59.3489 59.6259 59.8231 60.2961 60.5135 61.3623 62.1572 62.6230 63.0749 63.4667 64.3210 64.4315 65.4369 65.6919 66.2354 67.0489 67.5058 67.6116 68.2899 68.6032 69.4032 70.0200 70.2286 70.4866 70.7353 70.8425 71.2972 71.6183 71.9570 72.0628 73.1520 73.4801 73.6747 73.7983 74.2208 74.5319 75.5736 75.7141 76.0767 76.5248 77.0525 77.2217 77.7846 78.2213 78.3350 78.5826 78.6573 79.0629 79.2404 79.6195 80.1326 80.1893 80.6257 80.8560 81.1065 81.2007 81.5144 81.7222 81.7887 82.1250 82.1596 82.3465 82.9840 83.1033 83.5402 83.7543 83.9755 84.3625 84.4267 84.5793 84.6971 85.3589 85.4979 85.8808 86.0421 86.1816 86.3779 87.1581 87.3594 87.5815 87.7894 87.9273 88.1184 88.2619 88.5424 88.6606 88.9035 89.5476 89.6642 89.9576 90.2053 90.2219 90.5216 90.8965 91.3759 91.7408 91.7871 92.4434 92.5584 92.6227 92.8593 93.2525 93.3103 93.4926 93.9971 94.1262 94.5077 94.8327 95.0422 95.3771 95.5190 95.7239 96.1812 96.7138 96.8745 96.9179 97.0996 97.4255 97.6170 97.9449 98.0505 98.3646 98.8293 99.2660 99.3177 99.3395 99.3785 99.6641 100.3510 100.5659 101.0203 101.3876 102.0022 102.1629 102.5190 102.6225 103.0018 103.2782 103.7735 104.1328 104.5698 104.9544 105.0634 105.5723 105.7770 105.9705 106.7014 106.8739 107.1135 107.8210 108.0573 108.3328 108.4256 108.8459 109.0452 109.4813 109.6404 109.8710 110.0966 110.5094 111.0482 111.3517 111.5193 111.6069 112.1621 112.2247 112.3689 112.5781 112.7873 113.1830 113.4443 113.9987 114.2881 114.3524 114.4464 114.6754 114.8384 115.1005 115.1987 115.4483 115.7313 116.0028 116.6431 116.7307 116.9245 116.9943 117.4422 117.5288 117.7901 118.4539 118.6177 119.4474 119.6845 119.8409 120.1363 120.6549 120.6769 120.8737 121.2908 121.5332 122.1889 122.4812 122.8171 123.1260 123.5744 123.7765 124.4429 125.1159 125.3651 125.9662 126.1868 126.8094 127.3397 127.8300 128.3733 128.7567 129.3955 129.6676 130.0472 130.4983 130.7510 131.1508 131.8607 132.0322 132.2710 132.4814 132.7771 132.9370 133.3880 133.7644 134.3808 134.6815 135.4061 135.7029 136.2913 136.8521 137.3810 137.6907 137.8093 137.9687 138.6864 139.0129 140.0454 140.3784 140.5686 140.9015 141.3061 142.1878 143.0732 143.3697 143.7758 143.9615 144.2716 144.6627 144.9017 145.2197 145.8132 146.1847 146.8613 146.9138 147.1691 147.9652 148.1087 148.4653 148.9296 149.2350 149.5415 149.7633 149.8053 150.0631 150.2329 150.9754 151.2701 151.7917 152.1232 152.3739 153.0945 153.3886 153.7377 153.8509 154.4352 154.5057 154.7422 155.6617 155.9439 156.4337 156.6662 157.0065 157.5670 157.9067 158.4209 158.7087 159.7702 159.8195 159.8933 160.4856 161.0704 161.3174 161.5013 165.0119 166.8205 169.0820 169.9329 172.0810 172.3016 175.3054 176.8433 177.8986 178.7994 178.9655 182.7197 184.5596 186.4916 188.1999 188.4968 188.7004 194.8323 195.8970 196.7824 198.1362 202.1177 215.6454 620.0374 635.1100 635.9527 641.4937 643.2875 646.7413 647.6527 648.7396 649.3408 900.0776 907.7155 1199.9102 1201.2290 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 Br O O N N C C C C C C C C C H H H H H H H H H H H H H -0.011724 -0.447622 -0.484874 -0.087934 -0.110425 0.072215 -0.108906 -0.291657 0.297442 0.379444 -0.290089 0.184225 -0.225512 -0.198478 0.095001 0.082357 0.079277 0.096803 0.099003 0.102151 0.080070 0.101610 0.087381 0.182599 0.113177 0.114788 0.089677 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 Br O O N N C C C C C C C C C H H H H H H H H H H H H H 35.0117 8.4476 8.4849 7.0879 7.1104 5.9278 6.1089 6.2917 5.7026 5.6206 6.2901 5.8158 6.2255 6.1985 0.9050 0.9176 0.9207 0.9032 0.9010 0.8978 0.9199 0.8984 0.9126 0.8174 0.8868 0.8852 0.9103 35.0000 8.0000 8.0000 7.0000 7.0000 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 -0.0117 -0.4476 -0.4849 -0.0879 -0.1104 0.0722 -0.1089 -0.2917 0.2974 0.3794 -0.2901 0.1842 -0.2255 -0.1985 0.0950 0.0824 0.0793 0.0968 0.0990 0.1022 0.0801 0.1016 0.0874 0.1826 0.1132 0.1148 0.0897 1.2624 2.0730 2.0321 3.1677 3.3125 3.7611 3.8139 3.9250 4.2273 4.3339 3.9474 3.7810 3.9124 3.9375 1.0346 1.0080 1.0237 1.0160 1.0053 1.0017 1.0023 1.0047 1.0047 1.0135 0.9992 0.9985 1.0131 1.2624 2.0730 2.0321 3.1677 3.3125 3.7611 3.8139 3.9250 4.2273 4.3339 3.9474 3.7810 3.9124 3.9375 1.0346 1.0080 1.0237 1.0160 1.0053 1.0017 1.0023 1.0047 1.0047 1.0135 0.9992 0.9985 1.0131 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 1.2932 1.9811 1.9402 0.8413 1.1347 1.1606 1.1493 1.1914 0.9377 0.9306 0.9368 1.0110 0.9225 0.9972 1.0013 0.9919 0.9942 0.9893 1.0572 0.9923 0.9959 0.9945 1.5903 0.9483 0.9772 0.9762 0.9887 0 12 1 8 2 9 3 5 3 8 3 9 4 9 4 11 4 23 5 6 5 7 5 14 6 10 6 15 6 16 7 17 7 18 7 19 8 12 10 20 10 21 10 22 11 12 11 13 13 24 13 25 13 26 -0.012703000 -3185.101173290419 -43.26849 44.02755 0.75906 -7.60859 5.56139 -2.04720 1.07385 -0.89903 0.17482 2.19038 5.56750