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:2.7864,.5113,-.0023;.0607,1.8217,.0548;-2.5616,-1.9221,.0175;-1.3042,-.0076,.069;-.326,-2.1169,.0075;-2.4992,.8655,.1101;-3.2843,.8019,-1.2009;-3.3387,.6281,1.3596;-.0462,.6204,.0467;-1.4872,-1.3705,.0294;-4.3224,1.9117,-1.3038;.9428,-1.619,-.0003;1.0989,-.2816,.0172;2.057,-2.6115,-.0368;-2.0835,1.8682,.1866;-3.7693,-.1681,-1.3105;-2.5774,.9016,-2.0289;-3.9028,-.3,1.3192;-2.7106,.6171,2.2508;-4.0447,1.4495,1.48;-5.1108,1.8076,-.5582;-3.8702,2.8968,-1.1763;-4.8025,1.8966,-2.2819;-.4736,-3.113,-.0158;2.6406,-2.4999,-.9501;1.6894,-3.6357,.0067;2.7364,-2.4607,.8007; 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 1275.1409801753 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 3.903e-05 Time for diagonalization 0.169 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.087 sec Total time needed 0.257 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:2.7864,.5113,-.0023;.0607,1.8217,.0548;-2.5616,-1.9221,.0175;-1.3042,-.0076,.069;-.326,-2.1169,.0075;-2.4992,.8655,.1101;-3.2843,.8019,-1.2009;-3.3387,.6281,1.3596;-.0462,.6204,.0467;-1.4872,-1.3705,.0294;-4.3224,1.9117,-1.3038;.9428,-1.619,-.0003;1.0989,-.2816,.0172;2.057,-2.6115,-.0368;-2.0835,1.8682,.1866;-3.7693,-.1681,-1.3105;-2.5774,.9016,-2.0289;-3.9028,-.3,1.3192;-2.7106,.6171,2.2508;-4.0447,1.4495,1.48;-5.1108,1.8076,-.5582;-3.8702,2.8968,-1.1763;-4.8025,1.8966,-2.2819;-.4736,-3.113,-.0158;2.6406,-2.4999,-.9501;1.6894,-3.6357,.0067;2.7364,-2.4607,.8007; 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:2.7864,.5113,-.0023;.0607,1.8217,.0548;-2.5616,-1.9221,.0175;-1.3042,-.0076,.069;-.326,-2.1169,.0075;-2.4992,.8655,.1101;-3.2843,.8019,-1.2009;-3.3387,.6281,1.3596;-.0462,.6204,.0467;-1.4872,-1.3705,.0294;-4.3224,1.9117,-1.3038;.9428,-1.619,-.0003;1.0989,-.2816,.0172;2.057,-2.6115,-.0368;-2.0835,1.8682,.1866;-3.7693,-.1681,-1.3105;-2.5774,.9016,-2.0289;-3.9028,-.3,1.3192;-2.7106,.6171,2.2508;-4.0447,1.4495,1.48;-5.1108,1.8076,-.5582;-3.8702,2.8968,-1.1763;-4.8025,1.8966,-2.2819;-.4736,-3.113,-.0158;2.6406,-2.4999,-.9501;1.6894,-3.6357,.0067;2.7364,-2.4607,.8007; -3185.06642835 1275.14098018 -4460.20740853 -6948.03412996 2487.82672143 -6363.90297154 3178.83654318 2.00195980 66.000118433873 66.000118433873 132.000236867745 -128.501289931075 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 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0.0000 0.0000 -13141.3280 -1703.9108 -1535.2573 -1535.1801 -1535.1752 -522.8570 -522.7807 -394.4263 -394.1516 -283.8721 -283.0904 -282.3469 -281.2974 -280.7931 -280.6285 -279.4790 -279.2709 -279.2664 -239.9112 -180.7711 -180.4551 -180.4414 -74.9798 -74.8921 -74.8806 -74.6197 -74.6195 -32.9315 -31.9989 -30.2088 -29.0377 -26.3799 -25.1818 -24.4554 -23.3050 -22.8180 -21.4924 -21.0535 -20.3002 -19.2227 -18.6487 -17.8366 -16.6296 -16.0348 -15.6095 -15.4221 -15.2550 -14.9118 -14.6687 -14.5040 -14.2441 -14.0417 -13.9242 -13.4717 -13.1777 -12.6954 -12.5804 -12.3660 -11.7278 -11.5840 -11.3204 -10.5946 -10.5494 -10.1159 -10.0628 -8.7849 0.7875 2.2112 2.2350 2.6386 3.2603 3.6295 4.0000 4.2744 4.5807 4.7451 4.7918 5.1955 5.2485 5.3127 5.4614 5.6660 5.6855 6.1400 6.2178 6.4087 6.8267 6.9918 7.0609 7.2117 7.3594 7.6371 7.8365 7.9473 8.0785 8.3311 8.5669 8.6448 8.6808 8.9380 9.3717 9.3943 9.4739 9.7029 9.8563 9.9871 10.1381 10.1677 10.5840 10.8087 11.0841 11.2112 11.4507 12.0444 12.1936 12.3165 12.5251 12.6319 12.7404 13.0350 13.1993 13.4683 13.5726 13.7642 13.8754 13.9264 14.0769 14.3129 14.3734 14.4826 14.5558 14.7656 14.8136 14.9139 15.1308 15.2353 15.5007 15.5950 15.9197 15.9745 16.1928 16.6619 16.8236 16.9317 17.1842 17.4490 17.7262 17.9359 18.1395 18.3023 18.3910 18.7753 18.7824 19.3126 19.6977 19.7944 20.1594 20.4086 20.5974 20.9006 21.1675 21.2484 21.5917 22.0754 22.1639 22.4735 23.0523 23.3117 23.5499 23.7980 24.3666 24.4297 24.5321 24.8625 25.1637 25.4936 25.6751 25.8445 26.0893 26.5946 26.7101 26.7681 27.4319 27.5306 27.5725 27.9525 28.0560 28.4796 28.6845 28.8089 29.0790 29.2053 29.4179 29.6695 29.7623 29.9231 30.4057 30.6734 30.7205 31.2037 31.2826 31.5557 31.8237 31.9774 32.4509 32.6588 32.9496 33.2967 33.3901 33.8069 33.9502 34.0864 34.5456 35.0458 35.1970 35.5615 35.6988 35.8981 36.2895 36.5406 36.9782 37.1659 37.3261 37.8190 38.2194 38.5960 38.8194 38.9761 39.2785 39.7550 40.0067 40.0503 40.2889 40.5576 40.7008 40.8306 40.8946 41.1966 41.4038 41.5217 41.6540 41.8533 42.0127 42.2220 42.4015 42.6503 42.8611 42.9529 43.0282 43.4355 43.8601 43.9817 44.2411 44.3160 44.4282 44.6460 44.9007 45.1058 45.2052 45.4288 45.5357 45.7330 46.0806 46.2394 46.4898 46.6270 46.8771 47.1057 47.1944 47.4411 47.6091 48.2417 48.3647 48.9348 49.1168 49.6495 49.8220 50.0860 50.3873 50.7058 51.3027 51.8576 52.0101 52.3312 52.9729 53.0533 53.4539 54.2850 54.6547 55.5534 56.0420 56.3882 56.7546 57.2630 57.3480 57.5762 58.3268 59.0294 59.2830 59.6457 59.8928 60.1532 60.3309 60.9022 61.4790 61.8876 62.7507 62.8625 63.9282 64.8023 65.3145 65.4884 66.3489 67.0325 67.3257 67.4753 67.7795 68.5349 68.9884 69.4228 69.9528 70.4144 70.7264 70.9324 70.9903 71.1329 71.5965 72.0406 72.2075 72.5456 73.2474 73.5528 73.7625 74.4127 75.2160 75.4074 75.5375 76.0004 76.6422 77.1577 77.3718 77.7774 78.0299 78.0525 78.4033 78.6813 79.1119 79.4078 79.6415 79.7702 79.9740 80.3825 80.5517 80.7483 81.2448 81.4078 81.7528 82.0212 82.1243 82.3813 82.5965 82.8765 83.2166 83.3326 83.5759 84.0333 84.1883 84.4387 84.6240 84.8174 85.3419 85.7759 85.8338 86.3159 86.3744 86.6645 86.9381 87.1746 87.3479 87.4406 87.8514 87.9214 88.1785 88.4391 88.5561 88.8403 89.2026 89.6243 89.9801 90.1629 90.3600 90.6748 90.7284 91.3246 91.5403 91.7585 92.0207 92.1443 92.3674 92.7076 92.8709 93.2159 93.7163 93.9172 94.2089 94.3515 94.7408 94.9777 95.1075 95.4996 95.6710 96.1206 96.3655 96.6329 96.7357 97.1163 97.2477 97.6451 97.9404 98.0697 98.3331 98.3940 98.8129 99.3121 99.6063 100.1199 100.3273 100.5944 100.8389 101.0013 101.5026 101.6155 102.2446 102.6298 102.8066 103.1120 103.2758 103.5107 103.9587 104.1822 104.5236 105.0863 105.3910 106.0964 106.5685 107.0445 107.2450 107.3656 107.7237 108.0091 108.4290 108.6312 108.7038 109.0080 109.3458 109.5054 109.6309 110.0885 110.6207 110.9396 111.0089 111.2241 111.6452 111.9737 112.0249 112.3943 112.3998 112.6922 112.9864 113.2205 113.6101 113.9037 114.0449 114.5069 114.6627 114.7796 115.2662 115.3829 115.5749 116.0629 116.1092 116.2238 116.3284 116.7472 116.9203 117.2559 117.3621 117.7072 118.2293 118.7912 119.4797 119.7179 119.8235 120.5082 120.7844 121.1160 121.2659 121.8970 122.0463 122.2406 122.6453 123.0311 123.4193 123.6465 124.6036 124.7392 125.2991 125.9754 126.5428 126.7874 127.0598 127.5398 127.7430 127.9065 129.0082 129.6711 129.8307 129.8840 130.4729 130.5662 130.9807 131.4714 131.7660 131.9578 132.2834 132.9352 133.0542 133.6585 134.1102 134.4576 135.2700 135.4485 135.6889 136.1104 136.5029 136.8499 137.2889 137.5581 138.6012 139.1757 139.7316 139.8139 140.1440 141.6114 142.0787 142.1721 142.8170 143.1189 143.2287 143.6443 143.9897 144.3043 144.7461 145.2470 145.5723 145.9087 146.1539 146.6433 146.9102 147.5526 148.1624 148.4227 148.5164 148.8338 149.0627 149.2039 149.6735 149.9586 150.2087 150.4120 150.8300 151.3416 151.5261 152.1662 152.9120 153.1249 153.4743 153.7828 154.1286 154.5627 155.0657 155.1117 155.3282 155.5293 156.5930 156.9038 157.3883 157.8897 158.4251 158.5171 158.8821 159.6296 159.9217 160.3771 160.6182 161.3134 161.5866 164.4062 166.4547 169.4897 170.5518 172.3152 172.5750 175.6689 177.1464 178.2280 178.6923 179.1791 182.4577 184.5379 186.6253 188.3989 188.5350 188.7801 194.9885 196.7410 196.9669 197.7116 202.1067 215.6106 619.3928 635.0935 635.7649 640.4492 642.3985 645.9299 646.7894 649.0394 649.6671 899.5332 907.3795 1199.4979 1201.2479 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 0.015912 -0.363508 -0.399037 -0.126143 -0.146323 0.088535 -0.113142 -0.286433 0.300179 0.347460 -0.270899 0.167912 -0.241254 -0.220801 0.093414 0.086418 0.071793 0.110559 0.089225 0.091616 0.079008 0.082305 0.088434 0.151312 0.118007 0.069650 0.115802 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 34.9841 8.3635 8.3990 7.1261 7.1463 5.9115 6.1131 6.2864 5.6998 5.6525 6.2709 5.8321 6.2413 6.2208 0.9066 0.9136 0.9282 0.8894 0.9108 0.9084 0.9210 0.9177 0.9116 0.8487 0.8820 0.9304 0.8842 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 0.0159 -0.3635 -0.3990 -0.1261 -0.1463 0.0885 -0.1131 -0.2864 0.3002 0.3475 -0.2709 0.1679 -0.2413 -0.2208 0.0934 0.0864 0.0718 0.1106 0.0892 0.0916 0.0790 0.0823 0.0884 0.1513 0.1180 0.0696 0.1158 1.2901 2.1603 2.1097 3.1964 3.2641 3.7666 3.8656 3.9143 4.2080 4.3476 3.9501 3.7326 3.9472 3.9647 1.0460 1.0235 1.0101 1.0125 1.0096 1.0021 1.0012 1.0012 1.0056 1.0364 0.9983 1.0141 1.0003 1.2901 2.1603 2.1097 3.1964 3.2641 3.7666 3.8656 3.9143 4.2080 4.3476 3.9501 3.7326 3.9472 3.9647 1.0460 1.0235 1.0101 1.0125 1.0096 1.0021 1.0012 1.0012 1.0056 1.0364 0.9983 1.0141 1.0003 -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 -0.1054 1.3411 2.0434 1.9961 0.8328 1.1291 1.1638 1.1058 1.1647 0.9599 0.9487 0.9300 1.0096 0.9320 1.0008 0.9974 0.9888 0.9949 0.9894 1.0276 0.9962 0.9948 0.9974 1.6106 0.9478 0.9761 0.9943 0.9788 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 -0.011951335 -3185.078379688102 -50.60134 51.01626 0.41492 -5.41063 3.94136 -1.46927 -1.97816 1.93244 -0.04572 1.52741 3.88238