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:2.575,.6772,.1351;-.2267,1.7636,-.2164;-2.5394,-2.1748,-.3495;-1.4346,-.1623,-.2972;-.3108,-2.1896,-.089;-2.7061,.5776,-.4677;-3.0533,1.4399,.7454;-2.7509,1.3464,-1.7815;-.2411,.5578,-.1813;-1.5159,-1.5406,-.2538;-3.0089,.6845,2.0653;.9099,-1.5929,.0293;.9641,-.2487,-.0143;2.0876,-2.4944,.1971;-3.4592,-.2057,-.5263;-4.07,1.8056,.5748;-2.415,2.3215,.7909;-2.0921,2.2105,-1.7862;-2.4892,.7018,-2.621;-3.77,1.6975,-1.948;-1.994,.3853,2.3294;-3.3774,1.3091,2.8787;-3.6235,-.2166,2.0349;-.3811,-3.1939,-.0578;2.6107,-2.2768,1.1276;2.8003,-2.352,-.6146;1.7961,-3.5438,.2108; 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 1296.1667399132 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 3.562e-05 Time for diagonalization 0.124 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.099 sec Total time needed 0.225 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:2.575,.6772,.1351;-.2267,1.7636,-.2164;-2.5394,-2.1748,-.3495;-1.4346,-.1623,-.2972;-.3108,-2.1896,-.089;-2.7061,.5776,-.4677;-3.0533,1.4399,.7455;-2.7509,1.3464,-1.7815;-.2411,.5578,-.1813;-1.5159,-1.5406,-.2538;-3.0089,.6845,2.0653;.9099,-1.5929,.0293;.9641,-.2487,-.0143;2.0876,-2.4944,.1971;-3.4592,-.2057,-.5263;-4.07,1.8056,.5748;-2.415,2.3215,.7909;-2.0921,2.2105,-1.7862;-2.4892,.7018,-2.621;-3.77,1.6975,-1.948;-1.994,.3853,2.3294;-3.3774,1.3091,2.8787;-3.6235,-.2166,2.0349;-.3811,-3.1939,-.0578;2.6107,-2.2768,1.1276;2.8003,-2.352,-.6146;1.7961,-3.5438,.2108; 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 8 248.01249999999987 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:2.575,.6772,.1351;-.2267,1.7636,-.2164;-2.5394,-2.1748,-.3495;-1.4346,-.1623,-.2972;-.3108,-2.1896,-.089;-2.7061,.5776,-.4677;-3.0533,1.4399,.7454;-2.7509,1.3464,-1.7815;-.2411,.5578,-.1813;-1.5159,-1.5406,-.2538;-3.0089,.6845,2.0653;.9099,-1.5929,.0293;.9641,-.2487,-.0143;2.0876,-2.4944,.1971;-3.4592,-.2057,-.5263;-4.07,1.8056,.5748;-2.415,2.3215,.7909;-2.0921,2.2105,-1.7862;-2.4892,.7018,-2.621;-3.77,1.6975,-1.948;-1.994,.3853,2.3294;-3.3774,1.3091,2.8787;-3.6235,-.2166,2.0349;-.3811,-3.1939,-.0578;2.6107,-2.2768,1.1276;2.8003,-2.352,-.6146;1.7961,-3.5438,.2108; -3185.06698655 1296.16673991 -4481.23372647 -6990.09943069 2508.86570422 -6363.90530217 3178.83831562 2.00195942 66.000073832654 66.000073832654 132.000147665307 -128.502000514535 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 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12.0809 12.2375 12.3599 12.6966 12.9029 13.0326 13.3760 13.4621 13.7708 13.8031 13.9881 14.1326 14.2408 14.3518 14.4583 14.5734 14.6184 14.7642 14.7928 14.9835 15.0636 15.1118 15.4375 15.5637 15.6169 16.0356 16.3231 16.7308 16.8704 16.9665 17.3568 17.6071 17.6303 17.9013 18.3565 18.6473 18.7646 18.8091 19.0335 19.3169 19.6600 19.7510 20.0595 20.3331 20.6502 20.9660 21.1223 21.7459 21.8758 22.3668 22.6108 22.9078 23.0547 23.4776 23.7463 23.8261 23.9659 24.4886 24.9639 25.0978 25.3024 25.4713 25.6230 26.0221 26.0986 26.2994 26.7317 26.9216 27.1534 27.3614 27.7372 27.9883 28.2992 28.3835 28.7431 28.9804 29.0468 29.2348 29.3949 29.6806 30.0345 30.2231 30.4925 30.7657 30.8635 31.2405 31.5337 31.8993 32.0874 32.2056 32.4986 32.8349 33.1541 33.4586 33.5534 33.9658 34.2522 34.2976 34.6299 34.8521 35.5344 35.6639 35.9845 36.2983 36.4267 36.7707 37.2826 37.3707 37.8225 37.9432 38.2535 38.3592 38.7848 38.9628 39.5114 39.7214 39.9328 40.0028 40.2249 40.6447 40.7912 41.0174 41.1978 41.2734 41.5557 41.6395 41.6992 41.8790 42.0473 42.2960 42.5860 42.7284 42.9135 42.9963 43.2649 43.5314 43.7053 43.9789 44.0371 44.2409 44.4817 44.8106 44.8661 45.2004 45.4723 45.5527 45.7113 45.9358 46.0539 46.3274 46.5155 46.7785 47.0024 47.1800 47.5380 47.9826 48.2162 48.4704 48.6908 48.9631 49.0640 49.6702 50.0847 50.4363 50.5563 50.9111 51.3311 52.2690 52.4365 52.6840 53.0575 53.4076 54.0502 54.2551 54.9756 55.7341 55.8128 56.7375 57.0141 57.4550 57.7474 57.8305 58.2527 58.9534 59.2326 59.4447 59.5228 60.1755 60.4608 61.3318 62.0454 62.5661 62.7776 63.3008 64.1646 64.1904 65.2434 65.6751 66.2683 66.8515 67.3134 67.4812 68.1139 68.3738 69.3723 69.7943 70.0584 70.2426 70.3327 70.6817 71.1787 71.3903 71.6126 71.8804 73.0114 73.3398 73.5207 73.6849 74.0903 74.3995 75.3464 75.4100 75.9338 76.3375 76.9195 77.0569 77.7999 77.8682 78.1843 78.2459 78.4722 78.8893 79.0575 79.5213 79.7932 80.0002 80.2418 80.5937 80.9458 81.0255 81.3683 81.4821 81.6561 81.8921 82.0045 82.1266 82.7789 82.8547 83.3351 83.4539 83.7552 84.1345 84.2039 84.4136 84.5989 85.2111 85.3451 85.7292 85.9001 85.9436 86.1963 86.9494 87.1646 87.4147 87.5240 87.6929 87.9348 87.9929 88.3460 88.4752 88.8142 89.4357 89.5018 89.6399 90.0141 90.1091 90.2771 90.6607 91.2341 91.5155 91.6324 92.1920 92.2856 92.4426 92.6072 92.7784 93.1261 93.2407 93.7787 94.0296 94.2683 94.6020 94.8730 95.1646 95.3617 95.5926 95.9936 96.5058 96.6892 96.7468 96.8699 97.2706 97.3728 97.7272 97.8740 98.1744 98.4352 98.9863 99.0944 99.1485 99.2755 99.5007 100.1884 100.4995 100.8263 100.9657 101.8859 102.0184 102.1930 102.2493 102.7810 103.0679 103.6012 103.9624 104.4314 104.7358 104.8419 105.2867 105.5819 105.7271 106.5438 106.7039 106.7907 107.6382 107.7449 107.8686 107.9918 108.5707 108.8576 109.2729 109.3612 109.4569 109.8501 110.1406 110.6664 111.0112 111.1857 111.3757 111.8049 111.9250 112.1552 112.2905 112.6220 113.0435 113.2888 113.8315 113.9588 114.0816 114.1429 114.3143 114.5448 114.7473 114.9870 115.2103 115.5932 115.8046 116.4380 116.5597 116.7165 116.7876 117.1789 117.2539 117.5573 118.2845 118.4317 119.2445 119.4806 119.6452 119.8249 120.1120 120.4633 120.6341 121.1366 121.3176 121.9349 122.1723 122.4865 123.0239 123.3644 123.5215 124.1699 124.8603 125.1342 125.8492 126.0516 126.5970 126.9353 127.6612 128.0379 128.5476 129.2785 129.4849 129.7265 129.9649 130.5535 130.9493 131.4748 131.6278 131.9818 132.1688 132.5259 132.8472 133.0717 133.5989 134.0372 134.3210 135.1116 135.5625 136.1061 136.5546 137.1555 137.4179 137.6738 137.7176 138.4664 138.8597 139.7896 140.2948 140.3815 140.9738 141.2404 141.8329 142.5775 143.1812 143.5098 143.7414 144.2266 144.2632 144.8611 145.3186 145.6691 146.0060 146.4808 146.5978 146.7498 147.8425 147.8613 148.2673 148.3452 149.0618 149.2087 149.2747 149.5586 149.9068 149.9744 150.6921 151.0681 151.7120 152.0608 152.2118 152.9880 153.3036 153.6307 153.6973 154.2324 154.3980 154.4744 155.2837 155.5024 156.2727 156.7291 156.8929 157.3784 157.7282 158.1841 158.5880 159.5105 159.6617 160.0667 160.2042 160.9504 161.2671 161.4421 164.8211 166.7302 169.5638 170.1033 172.1283 172.6851 175.3719 176.9842 178.3752 179.0303 179.3860 182.6752 184.5439 186.5578 188.4000 188.5544 188.9182 194.8909 196.3545 197.1907 198.2674 202.3189 215.7419 619.4478 634.9779 635.7819 641.2812 643.0920 646.6504 646.9125 648.6989 649.1061 900.0154 907.4275 1200.0311 1201.3483 -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 0.016111 -0.369014 -0.388541 -0.104930 -0.146134 0.056977 -0.110154 -0.275510 0.279904 0.344085 -0.275558 0.162628 -0.227464 -0.219880 0.097613 0.071676 0.090591 0.108983 0.088083 0.088332 0.073965 0.094175 0.089104 0.151801 0.116455 0.117279 0.069422 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 34.9839 8.3690 8.3885 7.1049 7.1461 5.9430 6.1102 6.2755 5.7201 5.6559 6.2756 5.8374 6.2275 6.2199 0.9024 0.9283 0.9094 0.8910 0.9119 0.9117 0.9260 0.9058 0.9109 0.8482 0.8835 0.8827 0.9306 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 0.0161 -0.3690 -0.3885 -0.1049 -0.1461 0.0570 -0.1102 -0.2755 0.2799 0.3441 -0.2756 0.1626 -0.2275 -0.2199 0.0976 0.0717 0.0906 0.1090 0.0881 0.0883 0.0740 0.0942 0.0891 0.1518 0.1165 0.1173 0.0694 1.2931 2.1387 2.1274 3.1529 3.2591 3.8061 3.8188 3.9245 4.2032 4.3435 3.9479 3.7505 3.9568 3.9639 1.0332 1.0086 1.0222 1.0147 1.0081 1.0043 1.0044 1.0076 1.0053 1.0357 0.9995 0.9989 1.0143 1.2931 2.1387 2.1274 3.1529 3.2591 3.8061 3.8188 3.9245 4.2032 4.3435 3.9479 3.7505 3.9568 3.9639 1.0332 1.0086 1.0222 1.0147 1.0081 1.0043 1.0044 1.0076 1.0053 1.0357 0.9995 0.9989 1.0143 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 -0.1022 1.3493 2.0266 2.0158 0.8383 1.1224 1.1525 1.1043 1.1637 0.9608 0.9332 0.9436 1.0139 0.9286 0.9973 0.9988 0.9903 0.9951 0.9881 1.0257 0.9921 0.9964 0.9936 1.6234 0.9485 0.9774 0.9770 0.9943 0 11 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 -0.012682079 -3185.079668634179 -43.21030 43.76776 0.55746 -7.55726 6.20786 -1.34940 0.94901 -0.81336 0.13565 1.46630 3.72704