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 Cl Cl O O N N C C C C C C H H H H 1 1 2 2 3 3 4 4 4 4 4 4 5 5 5 5 202.98239999999993 AuxInfo=1/0/N:10,7,11,8,9,12,2,1,6,5,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.2,12.1/rA:16nClClOO1N2NC3C3C3C3C3C3HHHH/rB:;;;;;s6;s1s7;s5s8;s7;s2s5s10;s3s4s9;s10;s6;s6;s3;/rC:-2.5399,-1.0028,-.0996;3.4609,.2837,.0779;-.6565,2.9327,-.42;-2.3745,1.8401,.4905;.9454,.9154,.0267;-.3893,-3.0039,-.1151;.0421,-1.727,-.0435;-.8587,-.6402,-.0289;-.3568,.6513,.0033;1.4022,-1.4214,-.0016;1.7749,-.092,.0302;-1.2568,1.8509,.0571;2.1459,-2.2064,-.0043;-1.364,-3.2127,-.0013;.2594,-3.7556,.0228;-1.2683,3.6751,-.3296; 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 636 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 104 Dim 450 ENuc 870.5156272582 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 2.499e-05 Time for diagonalization 0.066 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.043 sec Total time needed 0.111 sec 17 17 8 8 7 7 6 6 6 6 6 6 1 1 1 1 202.98239999999993 AuxInfo=1/0/N:10,7,11,8,9,12,2,1,6,5,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.2,12.1/rA:16nClClOO1N2NC3C3C3C3C3C3HHHH/rB:;;;;;s6;s1s7;s5s8;s7;s2s5s10;s3s4s9;s10;s6;s6;s3;/rC:-2.5399,-1.0028,-.0996;3.4609,.2837,.0779;-.6566,2.9327,-.42;-2.3745,1.8401,.4905;.9454,.9154,.0267;-.3893,-3.0039,-.1151;.0421,-1.727,-.0435;-.8587,-.6402,-.0289;-.3568,.6513,.0033;1.4022,-1.4214,-.0016;1.7749,-.092,.0302;-1.2568,1.8509,.0571;2.1459,-2.2064,-.0043;-1.364,-3.2127,-.0013;.2594,-3.7556,.0229;-1.2683,3.6751,-.3296; 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 8 202.98239999999993 AuxInfo=1/0/N:10,7,11,8,9,12,2,1,6,5,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.2,12.1/rA:16nClClOO1N2NC3C3C3C3C3C3HHHH/rB:;;;;;s6;s1s7;s5s8;s7;s2s5s10;s3s4s9;s10;s6;s6;s3;/rC:-2.5399,-1.0028,-.0996;3.4609,.2837,.0779;-.6565,2.9327,-.42;-2.3745,1.8401,.4905;.9454,.9154,.0267;-.3893,-3.0039,-.1151;.0421,-1.727,-.0435;-.8587,-.6402,-.0289;-.3568,.6513,.0033;1.4022,-1.4214,-.0016;1.7749,-.092,.0302;-1.2568,1.8509,.0571;2.1459,-2.2064,-.0043;-1.364,-3.2127,-.0013;.2594,-3.7556,.0228;-1.2683,3.6751,-.3296; -1411.49011389 870.51562726 -2282.00574115 -3670.13025996 1388.12451881 -2819.80160667 1408.31149277 2.00225704 52.000006004346 52.000006004346 104.000012008692 -87.380953030902 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 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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 0.0000 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 0.0000 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 -2765.6954 -2765.3155 -524.8161 -523.2111 -393.5806 -392.7878 -283.5767 -282.5966 -282.2419 -281.9875 -281.7146 -280.5042 -260.9890 -260.6246 -199.8333 -199.5922 -199.5778 -199.4601 -199.2310 -199.2157 -33.8222 -31.2092 -30.3294 -29.4114 -27.4578 -26.6609 -25.0328 -23.8803 -22.0654 -20.5809 -19.8606 -18.5905 -18.0675 -16.7092 -16.3097 -16.2100 -16.1653 -15.6264 -15.0689 -14.9891 -14.1123 -13.6089 -13.4568 -12.6086 -12.0869 -11.7219 -11.5310 -11.3837 -10.8962 -9.9543 -9.5904 -9.0700 0.1480 1.2034 2.6795 2.8244 3.2129 3.4084 3.4351 4.1692 4.3244 5.0019 5.8216 5.9260 6.1832 6.9038 7.3623 7.6238 7.7302 7.8239 8.2081 8.5741 8.7324 8.8960 9.2086 9.5286 9.6325 10.1781 10.3620 10.4628 10.7781 10.8542 11.3253 11.4892 11.5424 11.7684 12.0456 12.1127 12.3031 12.3916 12.4393 12.6859 12.9255 13.1387 13.1808 13.6041 13.8738 14.0827 14.4342 14.7649 14.9443 15.0987 15.4389 15.8131 16.1791 16.2718 16.5591 16.9782 17.0400 17.3627 17.6101 17.7515 18.1294 18.2928 18.6245 19.0217 19.2109 19.5640 19.8177 19.9219 20.0140 20.3380 20.7222 20.8795 20.9436 21.3796 22.1925 22.4915 22.6333 22.9915 23.3956 23.5296 23.8483 24.0539 25.1746 25.4780 25.7348 26.2084 26.4336 27.1713 27.3436 27.5916 28.0461 28.4208 28.6904 29.1159 29.5532 30.0233 30.9595 31.0435 31.6263 32.1730 32.2706 32.8035 33.1312 33.9492 34.6918 35.0576 35.6901 35.7590 36.1970 36.4009 36.8061 37.4305 37.9484 38.3386 38.5390 38.8323 39.4434 39.8790 40.3485 41.4723 41.6519 41.9757 42.4586 42.7239 43.2033 43.7110 44.5112 45.0379 45.2115 45.3312 45.7662 45.9377 46.7556 48.0298 48.2783 48.3867 49.3715 49.4510 49.8171 50.1155 50.3255 50.4672 51.0572 51.2568 51.4157 51.5051 51.9367 52.2431 52.4116 52.7617 53.0964 53.1991 53.7573 54.0470 54.6627 55.0621 55.4484 55.7547 55.9264 56.3800 57.0971 57.3077 57.9396 58.2002 58.5459 59.1034 59.3538 59.4933 59.6940 60.0985 60.5651 61.0373 61.2586 61.9710 62.5567 62.6515 62.9419 63.0434 63.3574 63.6094 63.8125 63.9323 64.5008 65.1730 65.5021 65.7066 66.1939 66.4005 66.8917 67.4424 67.9550 68.4272 68.8203 70.1243 71.5823 71.7964 72.7844 73.4223 75.2552 75.4490 76.0188 76.6397 76.8654 77.2537 78.0787 78.2266 78.7503 79.1547 79.8854 80.3253 80.5093 81.1832 81.3727 81.9765 82.1962 82.3551 83.1664 83.6378 84.0633 84.3383 84.8880 84.9844 85.3478 85.4315 85.7592 85.9757 86.8632 87.1891 87.4847 87.7033 88.0138 88.2251 88.9834 89.2716 89.5970 89.9665 90.4396 90.4985 91.2233 91.5542 92.1044 92.4112 92.9729 93.2583 93.3988 93.9116 94.1629 94.8438 94.9434 95.2975 95.8654 96.3891 96.7584 97.0802 97.3646 97.7342 98.0341 98.6729 98.9004 99.4498 100.3361 100.8833 101.1584 101.3898 101.6382 101.9002 102.4682 103.1631 103.8444 104.6454 105.0336 105.4480 105.6390 106.8030 107.6774 108.0211 108.8723 109.6395 109.8114 110.3752 111.4161 111.8062 112.1020 112.3120 112.7836 113.0171 113.5615 113.9066 115.1154 115.1903 115.6690 116.6533 116.9627 117.1917 118.0830 118.3081 118.6781 119.8973 120.8817 121.1179 123.4082 123.6630 124.1409 124.7900 125.5046 126.1642 126.9273 127.7773 129.0381 130.3778 130.9570 132.1319 132.7017 133.3534 133.8172 134.5190 136.0313 136.2556 136.8429 137.6946 138.5461 139.1146 139.3170 142.0433 142.4902 142.8872 143.3611 144.7081 145.2502 146.2322 147.3281 147.7004 149.1698 149.8157 150.9299 152.1824 152.6099 153.5497 155.1867 156.4454 156.9580 157.1453 157.5174 160.0507 161.3768 162.4158 164.0307 165.7903 166.7649 167.5741 170.1850 171.7094 175.4014 177.0428 179.0421 179.7747 180.3762 181.2454 182.1421 183.1953 184.7389 185.0364 186.1382 189.3855 190.0060 193.1521 196.4230 201.2041 205.2652 208.4884 221.5027 221.7655 222.7780 223.3363 223.4092 223.9801 226.4573 227.8154 229.0093 229.5546 294.6468 294.7739 296.7296 298.2946 312.0160 312.9748 615.8941 623.7984 630.8867 632.2962 640.4273 641.0781 709.0872 714.3797 890.6994 897.6045 1195.9267 1197.5837 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl Cl O O N N C C C C C C H H H H -0.050459 -0.064016 -0.227450 -0.327408 -0.255606 -0.237723 0.159675 -0.073175 0.168821 -0.187807 0.165762 0.327960 0.096329 0.153826 0.147490 0.203782 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl Cl O O N N C C C C C C H H H H 17.0505 17.0640 8.2274 8.3274 7.2556 7.2377 5.8403 6.0732 5.8312 6.1878 5.8342 5.6720 0.9037 0.8462 0.8525 0.7962 17.0000 17.0000 8.0000 8.0000 7.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 -0.0505 -0.0640 -0.2274 -0.3274 -0.2556 -0.2377 0.1597 -0.0732 0.1688 -0.1878 0.1658 0.3280 0.0963 0.1538 0.1475 0.2038 1.2871 1.2340 2.2384 2.1424 3.0573 3.2348 3.9891 4.0448 3.7619 4.0164 4.2551 4.3345 1.0278 1.0539 1.0297 1.0423 1.2871 1.2340 2.2384 2.1424 3.0573 3.2348 3.9891 4.0448 3.7619 4.0164 4.2551 4.3345 1.0278 1.0539 1.0297 1.0423 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 1.1625 1.1073 1.2656 0.9718 2.0376 1.3758 1.5296 1.2131 0.9681 0.9870 1.2693 1.3611 1.4226 0.9473 1.4781 0.9434 0 7 1 10 2 11 2 15 3 11 4 8 4 10 5 6 5 13 5 14 6 7 6 9 7 8 8 11 9 10 9 12 -0.005857885 -1411.495971779738 -1.49460 1.48604 -0.00856 -4.13265 2.63899 -1.49366 -0.25812 0.13588 -0.12224 1.49868 3.80934