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 Cl Cl O O N C C C C C C C H H H H H 1 1 2 2 3 4 4 4 4 4 4 4 5 5 5 5 5 200.9863999999999 AuxInfo=1/0/N:9,10,11,6,7,8,12,2,1,5,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.1/rA:17nClClOO1NC3C3C3C3C3C3C3HHHHH/rB:;;;;;s5;s1s6s7;s6;s7;s2s9s10;s3s4s6;s9;s10;s5;s5;s3;/rC:-2.4728,1.1599,-.0643;3.5342,-.4234,-.0003;-2.5566,-1.6126,.5194;-1.0437,-2.9367,-.4276;-.2069,3.0007,.0708;-.4395,-.6838,-.0085;.1451,1.679,.0218;-.8197,.6572,.0074;.9119,-1.0178,-.0255;1.4928,1.3161,.0303;1.8583,-.0136,.0024;-1.3661,-1.8558,-.0149;1.2064,-2.056,-.0561;2.2531,2.086,.0549;.4915,3.6649,-.2105;-1.1419,3.2445,-.2042;-3.0719,-2.4296,.4806; 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 647 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 104 Dim 464 ENuc 861.5460374989 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 8.111e-06 Time for diagonalization 0.046 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.040 sec Total time needed 0.087 sec 17 17 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 200.9863999999999 AuxInfo=1/0/N:9,10,11,6,7,8,12,2,1,5,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.1/rA:17nClClOO1NC3C3C3C3C3C3C3HHHHH/rB:;;;;;s5;s1s6s7;s6;s7;s2s9s10;s3s4s6;s9;s10;s5;s5;s3;/rC:-2.4728,1.1599,-.0643;3.5342,-.4234,-.0003;-2.5566,-1.6126,.5194;-1.0437,-2.9367,-.4276;-.2069,3.0007,.0708;-.4395,-.6838,-.0085;.1451,1.679,.0218;-.8197,.6572,.0074;.9119,-1.0178,-.0255;1.4927,1.3161,.0303;1.8583,-.0136,.0024;-1.3661,-1.8558,-.0149;1.2064,-2.056,-.0561;2.2531,2.086,.0549;.4915,3.6649,-.2105;-1.1419,3.2445,-.2042;-3.0719,-2.4296,.4806; 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 8 200.9863999999999 AuxInfo=1/0/N:9,10,11,6,7,8,12,2,1,5,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.1/rA:17nClClOO1NC3C3C3C3C3C3C3HHHHH/rB:;;;;;s5;s1s6s7;s6;s7;s2s9s10;s3s4s6;s9;s10;s5;s5;s3;/rC:-2.4728,1.1599,-.0643;3.5342,-.4234,-.0003;-2.5566,-1.6126,.5194;-1.0437,-2.9367,-.4276;-.2069,3.0007,.0708;-.4395,-.6838,-.0085;.1451,1.679,.0218;-.8197,.6572,.0074;.9119,-1.0178,-.0255;1.4928,1.3161,.0303;1.8583,-.0136,.0024;-1.3661,-1.8558,-.0149;1.2064,-2.056,-.0561;2.2531,2.086,.0549;.4915,3.6649,-.2105;-1.1419,3.2445,-.2042;-3.0719,-2.4296,.4806; -1395.44777566 861.54603750 -2256.99381315 -3629.81119944 1372.81738628 -2787.70488845 1392.25711279 2.00229172 52.000079945446 52.000079945446 104.000159890892 -86.491298011218 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 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-18.1009 -17.4345 -16.4813 -16.4148 -16.1910 -15.8391 -15.3234 -14.9155 -14.6336 -14.1342 -13.5686 -13.1530 -13.0936 -12.2250 -11.9488 -11.3564 -11.2944 -11.2338 -10.6302 -9.4044 -8.4550 0.2445 1.4772 2.6355 2.9095 3.2319 3.3388 3.5061 4.4165 4.6280 5.1829 5.2215 5.8003 5.9800 6.6146 6.9674 7.3082 7.4682 7.9273 8.1724 8.4389 8.4528 8.6363 9.1214 9.2009 9.2833 9.6720 9.7049 10.1284 10.3605 10.4785 10.8065 11.0914 11.3530 11.5149 11.6588 11.9866 12.1300 12.2780 12.3284 12.4764 12.7438 12.8582 13.0233 13.3644 13.4305 13.5312 13.9730 14.2124 14.6316 14.9291 15.1651 15.2309 15.5694 15.6785 15.9054 15.9685 16.5561 16.8342 17.2275 17.2852 17.4945 17.7889 18.1645 18.5134 18.8710 19.0909 19.1809 19.5180 19.7793 20.0889 20.2830 20.4741 20.6729 20.9628 21.4330 21.5806 21.8709 22.6031 22.7985 23.2088 23.4255 23.7263 24.1478 24.2504 24.8031 25.3717 25.7771 26.1270 26.2170 26.3730 26.7783 27.3068 27.4897 27.8709 28.6709 29.1212 29.2377 29.4687 29.8644 30.0150 30.4044 30.8020 31.3936 31.7005 32.2325 32.3964 32.4754 33.4947 33.8227 34.6410 34.9966 35.1947 36.0808 36.4611 36.9404 37.2392 37.4513 37.6670 38.0689 38.2419 38.3997 39.1502 40.0254 40.2660 40.5598 40.8579 41.2843 42.1767 42.2607 42.7486 43.4331 43.9135 44.0777 44.4300 44.9998 45.9236 46.2670 46.5318 46.8685 47.5113 47.6175 48.2956 48.3527 48.9117 49.2883 49.5850 50.1390 50.4283 50.6329 51.0641 51.4471 51.6774 51.8712 52.0244 52.5012 52.8764 52.9335 53.5227 53.7414 54.2323 55.1540 55.2319 55.4920 56.0879 56.2174 56.8206 57.3784 57.4629 57.8694 58.1075 58.2382 58.5242 59.4055 59.4802 59.6676 59.7228 60.0738 60.3345 60.9174 61.5258 62.2151 62.7575 62.9386 62.9630 63.0560 63.5072 63.7888 64.2245 64.5358 64.9224 65.3292 65.3712 65.7543 66.1555 66.3777 66.8806 67.1547 67.5477 67.9971 69.0988 69.9756 70.6899 73.0995 73.3685 74.0288 74.9500 75.7823 76.0360 76.3675 76.8398 77.1035 77.7566 78.5233 78.8699 79.2816 79.7593 80.0358 80.3173 80.8959 81.2064 81.4402 81.7912 81.9649 82.3314 82.6380 82.9299 83.2675 83.6967 83.8611 84.3912 84.5688 84.9280 85.3450 85.6884 86.0663 86.4994 87.0113 87.2626 87.4516 88.1852 88.4294 88.8294 89.1139 89.5812 89.7559 90.0455 90.6303 91.0915 91.3864 92.0995 92.3039 92.3998 92.8352 93.1899 93.3993 93.9472 94.3231 94.6453 95.0440 95.4283 95.5075 95.8084 95.9942 96.8923 97.0308 97.5268 97.6548 98.0704 98.7360 98.8761 99.2954 99.9181 100.2431 100.6997 101.1278 101.4468 102.0529 103.1282 103.4182 103.5440 104.1335 104.9352 105.3156 105.6211 105.9338 106.3578 106.8656 107.4627 107.8075 108.5320 109.2547 110.0504 110.6956 111.0032 111.2736 111.5408 112.0924 112.7481 112.8549 113.2623 114.1630 114.4103 114.7132 115.3089 116.0184 116.1302 116.8905 117.1510 117.2952 118.4852 118.6438 119.1800 120.2940 121.3158 121.5673 122.2346 122.4066 123.2077 123.6945 124.0961 125.5141 126.0637 126.4668 126.7736 128.0647 130.2192 130.9428 131.4033 131.9913 132.9185 133.3854 133.7511 134.3966 134.9822 135.7120 136.3603 136.8544 137.9810 140.2763 141.2490 142.2634 143.4907 144.6717 145.0448 145.4603 146.6983 148.1791 149.4966 149.8491 151.0186 152.3823 153.0589 154.6030 154.9707 156.3391 156.5543 157.9533 158.3780 161.3872 162.1295 162.9127 165.4067 165.9715 167.2727 168.1567 170.3907 175.6047 176.5235 178.2521 178.4498 179.1978 180.5104 181.6285 182.3631 182.6685 184.9118 185.9917 189.3929 189.9623 193.1049 196.0996 201.3186 204.9805 208.1460 221.4886 222.0117 222.9370 223.3516 223.6830 224.4865 226.9657 228.5268 229.2248 230.2278 294.7013 294.8838 297.1792 298.9843 312.0919 313.3804 610.8715 624.2908 627.8238 630.9331 635.8030 641.8026 649.4421 710.7519 717.8980 896.0557 1196.1885 1197.7724 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl O O N C C C C C C C H H H H H -0.072356 -0.067399 -0.253560 -0.343323 -0.253836 -0.006317 0.164555 -0.054676 -0.152519 -0.154943 0.103824 0.382708 0.126474 0.095318 0.137223 0.143124 0.205701 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl O O N C C C C C C C H H H H H 17.0724 17.0674 8.2536 8.3433 7.2538 6.0063 5.8354 6.0547 6.1525 6.1549 5.8962 5.6173 0.8735 0.9047 0.8628 0.8569 0.7943 17.0000 17.0000 8.0000 8.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.0724 -0.0674 -0.2536 -0.3433 -0.2538 -0.0063 0.1646 -0.0547 -0.1525 -0.1549 0.1038 0.3827 0.1265 0.0953 0.1372 0.1431 0.2057 1.2665 1.2370 2.1967 2.1445 3.1741 3.6963 3.9034 4.0408 4.0386 4.0530 4.0127 4.2443 1.0314 1.0287 1.0328 1.0563 1.0437 1.2665 1.2370 2.1967 2.1445 3.1741 3.6963 3.9034 4.0408 4.0386 4.0530 4.0127 4.2443 1.0314 1.0287 1.0328 1.0563 1.0437 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 1.1378 1.0141 1.2227 0.9678 2.0288 1.1365 0.9914 0.9750 1.3628 1.3994 0.9452 1.3130 1.3482 1.4148 0.9543 1.4766 0.9427 0 7 1 10 2 11 2 16 3 11 4 6 4 14 4 15 5 7 5 8 5 11 6 7 6 9 8 10 8 12 9 10 9 13 -0.006509538 -1395.454285193305 -1.70851 1.30358 -0.40492 3.18286 -1.95689 1.22597 0.14509 -0.16408 -0.01899 1.29125 3.28209