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 34 35 36 37 Cl F F F O N N N C 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 1 2 2 2 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;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 1294 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 178 Dim 934 ENuc 2128.2463525147 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 5.767e-06 Time for diagonalization 0.333 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.242 sec Total time needed 0.578 sec 17 9 9 9 8 7 7 7 6 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 1 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;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 8 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; -1579.95604397 2128.24635251 -3708.20239648 -6398.15208275 2689.94968627 -3154.90737733 1574.95133336 2.00317769 89.000010688160 89.000010688160 178.000021376320 -123.751049812171 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 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29.5401 29.6359 29.9745 30.2593 30.4732 30.6101 30.8197 30.8881 31.0494 31.1267 31.4044 31.4616 31.8071 32.1962 32.2546 32.3544 32.4236 32.5501 33.0083 33.2222 33.3078 33.3523 33.5735 33.7317 33.8522 34.0066 34.1130 34.2929 34.4792 35.0432 35.0791 35.1995 35.2585 35.4242 35.6408 35.8546 35.9216 36.2495 36.6069 36.9000 37.0475 37.2326 37.4839 37.6628 37.6826 37.7670 38.2259 38.4355 38.7858 38.8978 39.1300 39.3389 39.3886 39.7742 39.9146 40.1124 40.3066 40.3345 40.4033 40.7019 40.9104 41.0599 41.2396 41.3597 41.6289 41.7483 41.7785 42.0182 42.3226 42.3781 42.5874 42.7408 42.8763 43.0984 43.2844 43.7332 43.7444 43.7501 44.0361 44.2002 44.4341 44.4791 44.5163 44.7277 45.1940 45.3331 45.5832 45.7440 45.8152 46.0224 46.2416 46.3317 46.7268 46.8074 46.9209 47.2373 47.4279 47.5024 47.6208 48.1089 48.2088 48.2592 48.6815 48.8384 49.1615 49.4131 49.4664 49.7784 49.9944 50.1858 50.3102 50.5800 50.7961 51.0526 51.2006 51.6306 51.7516 51.8411 51.9810 52.3356 52.5552 52.8455 53.6318 53.7896 54.1323 54.3350 54.3882 54.5865 54.9551 55.2018 55.3317 55.5496 55.8345 56.1268 56.1956 56.5359 56.7877 57.2032 57.4330 57.5667 57.8682 57.8811 58.0683 58.4001 58.6602 58.9017 59.2207 59.3264 59.4814 59.6624 59.7814 60.3256 60.6638 60.7899 61.1491 61.6483 61.6680 62.0127 62.5320 62.6026 62.7988 62.8510 63.3263 63.9347 64.0637 64.1782 64.4067 64.5093 64.6305 64.7156 65.0178 65.2465 65.4252 65.5894 65.8863 65.9524 66.3017 66.8122 66.9840 67.1461 67.3291 67.7638 67.8658 67.8972 68.5310 68.6869 68.7511 69.3215 69.6197 70.3032 70.5278 70.6606 70.9492 71.1980 71.2829 71.6798 72.0473 72.2779 72.4922 72.6988 72.7305 73.2367 73.4876 73.7775 74.1534 74.3387 74.6288 74.8022 74.9535 75.0566 75.4462 75.4951 75.7379 75.9652 76.3643 76.7729 77.3940 77.5708 77.8117 78.2483 78.4387 78.5185 78.8306 79.0227 79.1633 79.2008 79.2754 79.7224 79.8590 79.8982 80.0947 80.3215 80.5820 80.8268 80.9214 81.0312 81.2453 81.2861 81.4853 81.6089 81.7851 82.1457 82.1685 82.3628 82.5736 82.8055 82.8509 83.0214 83.2210 83.3536 83.5123 83.7070 83.7817 83.9835 84.0980 84.3311 84.4626 84.5996 84.7618 84.8537 84.9818 85.0897 85.3901 85.6209 85.8174 85.9724 86.0156 86.3260 86.5211 86.5701 86.6592 86.8680 86.9096 87.1897 87.3242 87.4938 87.7563 87.9447 88.0304 88.1987 88.2271 88.4766 88.5784 88.8103 88.9555 89.1375 89.2887 89.4063 89.4574 89.5091 89.7206 89.8163 89.9710 90.2624 90.3411 90.5911 90.8354 90.8711 91.0935 91.3562 91.3855 91.5143 91.6778 91.8862 92.1052 92.2434 92.5202 92.6707 92.8362 92.9462 93.1307 93.3837 93.4500 93.6331 93.9550 94.3436 94.4293 94.8807 94.9597 95.2252 95.3674 95.5265 95.6185 95.7951 95.9415 96.2396 96.5317 96.6711 96.9014 97.1240 97.3253 97.5808 97.7905 98.0457 98.1456 98.4146 98.5154 98.8481 99.0198 99.1547 99.2010 99.4557 99.6389 100.0758 100.2134 100.4592 100.5388 100.8346 100.9931 101.1835 101.5915 101.8029 101.9104 102.0652 102.4608 102.5392 102.8042 102.9099 103.1262 103.3336 103.6881 103.8258 104.0220 104.4919 104.5341 104.9268 105.0263 105.1483 105.3211 105.5318 105.7389 105.9862 106.0206 106.1546 106.4391 106.5809 106.6870 106.8095 107.1510 107.2932 107.4406 107.5608 107.6288 108.2810 108.3162 108.4196 108.6112 108.7739 109.0677 109.1869 109.4990 109.5514 109.8374 109.9848 110.1289 110.3732 110.5129 110.6374 110.7854 110.8981 110.9098 111.3147 111.6795 111.7725 111.7994 112.0047 112.3772 112.6408 112.8728 112.9730 113.1412 113.4990 113.5785 114.0134 114.2201 114.4168 114.6092 114.6367 114.8315 114.9135 115.1730 115.7306 115.7653 115.9368 116.2853 116.5075 116.6120 117.0809 117.3593 117.5471 117.7482 117.7861 117.9502 118.0859 118.2460 118.7040 118.9509 119.0882 119.4841 119.6397 119.8137 120.2021 120.3261 120.4543 120.8677 120.9736 121.0252 121.2699 121.5483 122.0790 122.2941 122.8554 123.0345 123.0867 123.4245 123.5418 123.6598 124.4826 124.6079 125.1293 125.3205 125.9278 126.0703 126.5864 126.6169 127.0812 127.3688 127.4868 127.7944 128.4980 128.6451 129.1251 129.4790 129.9696 130.5307 130.9085 131.1799 131.4212 131.4718 131.7746 132.3955 132.6873 132.9143 133.2307 133.6108 133.7412 133.9964 134.2670 134.4604 134.7329 135.1505 135.3483 135.5194 135.6695 135.8349 136.2896 136.5188 136.8548 137.2948 137.3752 137.6923 137.9692 138.4681 138.6644 139.0772 139.2455 139.6287 140.0143 140.4741 140.8701 141.5805 141.8483 142.1375 142.3354 142.6026 142.9884 143.1983 143.6501 143.9403 144.2868 144.4730 144.7039 144.7990 145.5369 145.9672 146.7024 146.7398 146.9850 147.1940 147.3071 147.8940 148.0249 148.1932 148.2965 148.8913 149.1013 149.2755 149.7110 149.7343 150.0386 150.3332 150.7974 151.2585 151.5799 151.6779 151.8557 152.1721 152.7122 152.9915 153.3048 153.4375 154.0531 154.2301 154.5099 154.6750 154.8891 155.1146 155.7235 155.8941 156.2423 156.8868 157.5356 157.7154 157.9261 158.1465 158.6167 159.5749 159.9034 160.6213 161.9338 163.1687 163.9320 164.2904 165.0175 166.1990 168.3422 168.6314 169.2640 170.5217 171.7202 173.6010 174.8784 175.8373 176.5210 177.8046 187.3391 187.5219 188.2160 188.5513 188.7416 188.9466 189.0769 189.2217 189.3793 189.5356 189.7659 190.4832 192.5306 192.5546 193.5146 194.5162 194.6965 195.5861 196.8472 202.2941 203.1290 203.3243 205.0095 205.7754 206.7094 209.3114 210.2650 221.3878 222.7797 223.2467 227.1735 227.8416 228.9291 229.1605 229.4903 232.8978 233.7010 235.8625 239.0296 241.1295 241.7672 244.6749 246.3344 247.5206 247.7755 250.6268 251.8868 294.6588 297.2725 312.3852 614.9135 625.4821 626.2818 629.7301 632.6712 635.2253 636.5669 636.6366 638.9109 639.5994 640.4004 645.5052 645.8301 647.0798 652.6680 714.0385 883.9463 895.2182 905.8706 1211.7689 1558.2474 1560.3434 1565.5618 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 F F F O N N N C 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 -0.068569 -0.174534 -0.173082 -0.161202 -0.315690 -0.049100 -0.303831 -0.295143 0.273778 -0.099306 0.012330 0.135718 -0.090793 -0.176598 -0.200609 -0.075041 -0.101008 -0.253807 0.047446 0.550708 -0.093762 0.075563 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