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 Cl O N N C 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 H H 1 2 3 3 4 4 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 5 271.63699999999983 AuxInfo=1/0/N:9,11,16,12,14,15,17,18,19,6,13,10,8,20,7,5,1,4,3,2/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,18.2/rA:37ClONN2CCCC3CC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;s3;s5;s2s6;s5;s5;s7;s3;s8;s4s8;s10;s10;s12;s14;s15;s4s16;s1s17s18;s6;s6;s7;s9;s9;s9;s11;s11;s11;s12;s13;s14;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 1169 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 152 Dim 869 ENuc 1714.0079425041 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 6.888e-06 Time for diagonalization 0.287 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.177 sec Total time needed 0.467 sec 17 8 7 7 6 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 1 1 271.63699999999983 AuxInfo=1/0/N:9,11,16,12,14,15,17,18,19,6,13,10,8,20,7,5,1,4,3,2/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,18.2/rA:37ClONN2CCCC3CC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;s3;s5;s2s6;s5;s5;s7;s3;s8;s4s8;s10;s10;s12;s14;s15;s4s16;s1s17s18;s6;s6;s7;s9;s9;s9;s11;s11;s11;s12;s13;s14;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 8 271.63699999999983 AuxInfo=1/0/N:9,11,16,12,14,15,17,18,19,6,13,10,8,20,7,5,1,4,3,2/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,18.2/rA:37ClONN2CCCC3CC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;s3;s5;s2s6;s5;s5;s7;s3;s8;s4s8;s10;s10;s12;s14;s15;s4s16;s1s17s18;s6;s6;s7;s9;s9;s9;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; -1264.86852509 1714.00794250 -2978.87646759 -5133.24122687 2154.36475928 -2525.55979146 1260.69126637 2.00331347 76.000070189994 76.000070189994 152.000140379987 -100.560344700929 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 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51.7757 51.8227 52.0288 52.2243 52.5447 52.6703 52.8627 53.0312 53.3299 53.7357 53.8673 54.1329 54.3432 55.0266 55.4005 55.6989 55.7354 56.1246 56.3363 56.4580 56.6314 57.1156 57.3805 57.8532 58.2468 58.3197 58.6478 58.9158 59.2721 59.4469 59.6539 59.7863 60.1131 60.1725 60.2838 60.3955 60.5747 61.2014 61.4923 62.1234 62.2344 62.6506 62.9742 63.0921 63.2055 63.9339 63.9761 64.1277 64.5899 64.6831 65.0954 65.2890 65.3563 65.8376 65.9649 66.4288 66.5484 66.9558 67.2901 67.6038 67.7325 67.9779 68.2067 68.2837 68.8170 69.0049 69.2106 69.8268 70.1359 70.6608 70.9127 71.1305 71.4874 72.0306 72.3208 72.5180 72.6036 72.9477 73.5300 73.6666 73.8579 74.0373 74.2612 74.8174 75.3008 75.3955 75.8515 76.1201 76.2291 76.3260 76.4699 77.0036 77.2521 77.3639 77.5379 77.8116 77.9080 77.9283 78.2940 78.3889 78.6422 78.8266 78.8718 79.1425 79.4565 79.5941 79.7365 79.8979 79.9874 80.1658 80.4387 80.5660 80.9740 81.1522 81.2390 81.3631 81.5912 81.7342 82.2118 82.3232 82.4948 82.6738 82.8332 82.9169 83.0688 83.2850 83.5502 83.6177 83.9172 84.2542 84.2997 84.5558 84.7968 84.9449 85.1130 85.3146 85.3581 85.6079 85.6449 85.7536 85.9274 86.0342 86.3627 86.6533 86.7136 87.1379 87.1898 87.4713 87.5712 87.8414 87.9795 88.1053 88.1433 88.4106 88.6358 88.8211 89.0894 89.1858 89.2440 89.4557 89.5333 89.7376 89.9333 90.1143 90.1555 90.4200 90.7359 90.8228 90.9191 91.3009 91.6058 91.6486 91.7294 92.0578 92.2501 92.4853 92.6151 92.8900 93.0491 93.1546 93.3823 93.6579 93.7235 94.0534 94.0942 94.1799 94.2685 94.5521 94.6298 94.8915 94.9991 95.2319 95.3816 95.6162 95.7384 95.8829 96.1138 96.2664 96.4989 96.7612 97.0295 97.0670 97.1409 97.5457 97.6049 97.7678 97.9920 98.0647 98.2378 98.2721 98.6043 98.6987 98.9607 99.1240 99.1816 99.4188 99.5572 99.7384 99.9462 100.0711 100.3913 100.4938 100.7781 101.1470 101.2323 101.4055 101.5155 101.9515 102.1165 102.3840 102.6867 102.8397 103.1441 103.3239 103.6227 103.7844 104.0894 104.1815 104.4463 104.7733 104.9184 105.1219 105.3690 105.6788 105.7198 105.9282 106.1487 106.4370 106.5806 106.8955 107.0590 107.2926 107.4901 107.6638 107.8945 107.9175 108.1134 108.2954 108.4788 108.5147 108.6453 108.8398 109.0230 109.1297 109.3430 109.3899 109.8172 110.0951 110.2257 110.3805 110.6484 110.7974 111.1309 111.4244 111.6746 111.9068 112.2437 112.2998 112.8010 113.0295 113.2006 113.2853 113.4080 113.8523 113.9688 114.2597 114.5978 114.7769 115.0489 115.2814 115.4100 115.6314 115.7209 115.9887 116.2740 116.3683 116.5782 116.6236 116.8113 116.8877 117.1985 117.4695 117.6635 117.7481 117.9491 118.2877 118.4930 118.6766 118.8170 119.0058 119.3667 119.5291 119.6255 119.6804 119.8552 120.2003 120.3175 120.4134 120.6360 120.7920 121.1598 121.2205 121.5888 121.7514 121.9534 122.0513 122.6067 122.7738 123.0142 123.2013 123.4251 123.6048 123.9282 124.3457 124.6791 124.9156 124.9718 125.4109 125.7275 126.0035 126.2852 126.4197 126.8301 127.2488 127.4401 127.7112 127.9866 128.7679 129.0750 129.5356 129.7994 130.2673 130.2990 130.6978 130.8812 131.3760 131.4002 131.6860 131.8619 131.9451 132.1521 132.4026 132.5431 132.8303 133.2842 133.6327 133.8373 134.4237 134.4799 134.7426 135.1400 135.3030 135.7163 135.8863 136.5245 137.0332 137.0616 137.0945 137.5462 138.0551 138.5526 138.7141 139.0539 139.1144 139.3555 139.6821 140.1991 140.3241 140.4694 140.6699 140.9357 141.1685 141.5652 141.8802 142.3960 142.5615 143.0116 143.2182 143.7518 143.9152 144.1740 144.5916 144.9428 144.9911 145.2041 145.4179 145.7694 146.0598 146.7173 146.8474 147.0310 147.6206 147.6703 147.9647 148.3092 148.5028 148.6373 149.0073 149.0489 149.4033 149.8376 150.0396 150.2619 150.5721 150.8844 151.0201 151.2425 151.4056 152.2455 152.4258 152.9505 153.7031 154.0141 154.5723 155.1909 155.5478 155.9363 156.1408 156.5959 157.3178 157.4123 157.5236 157.9056 158.2594 158.8073 158.8995 159.5147 159.7477 160.6557 161.1467 161.7447 162.0118 162.8379 163.3316 163.7665 164.9834 166.2470 168.8814 169.9978 171.1042 171.4507 172.4795 172.7701 174.6105 179.4848 183.9587 187.6906 189.1827 194.3799 196.5083 202.6098 213.8924 221.8274 223.1374 223.7191 227.5505 229.8181 295.0805 297.6011 312.7647 617.1849 625.7988 628.5378 630.4726 634.0583 634.3547 635.5910 636.8520 637.5598 637.8038 641.6911 642.6267 648.4594 649.5047 650.9160 655.6327 712.9983 889.6693 895.9931 1215.8792 -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 Cl O N N C 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 H H -0.086703 -0.311015 -0.034828 -0.276443 0.379133 -0.285298 0.240618 -0.070075 -0.280524 0.029844 -0.221283 -0.180008 -0.067191 -0.182704 -0.259601 -0.121059 -0.130902 -0.118952 0.001248 0.089016 0.091723 0.099068 0.114097 0.091295 0.102485 0.115350 0.097797 0.119865 0.077226 0.111633 0.121956 0.150104 0.114273 0.119288 0.123249 0.120056 0.117263 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 Cl O N N C 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 H H 17.0867 8.3110 7.0348 7.2764 5.6209 6.2853 5.7594 6.0701 6.2805 5.9702 6.2213 6.1800 6.0672 6.1827 6.2596 6.1211 6.1309 6.1190 5.9988 5.9110 0.9083 0.9009 0.8859 0.9087 0.8975 0.8847 0.9022 0.8801 0.9228 0.8884 0.8780 0.8499 0.8857 0.8807 0.8768 0.8799 0.8827 17.0000 8.0000 7.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 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 -0.0867 -0.3110 -0.0348 -0.2764 0.3791 -0.2853 0.2406 -0.0701 -0.2805 0.0298 -0.2213 -0.1800 -0.0672 -0.1827 -0.2596 -0.1211 -0.1309 -0.1190 0.0012 0.0890 0.0917 0.0991 0.1141 0.0913 0.1025 0.1153 0.0978 0.1199 0.0772 0.1116 0.1220 0.1501 0.1143 0.1193 0.1232 0.1201 0.1173 1.2199 1.9817 2.8556 3.0989 3.8221 3.9255 3.8747 3.6522 3.8606 3.6066 3.9940 4.0270 4.0856 3.9988 4.0465 3.9135 3.9987 4.0097 4.0269 3.9110 1.0173 1.0208 0.9844 1.0000 1.0077 1.0050 0.9974 1.0046 0.9922 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12 30 13 16 13 31 14 17 14 32 15 18 15 33 16 19 16 34 17 19 17 35 18 36 -0.021631895 -1264.890156982219 28.78515 -27.61539 1.16976 -0.10120 -0.51272 -0.61393 6.72419 -5.18579 1.53840 2.02779 5.15422