Orca 4.2.1 RELEASE 1 2 3 4 14s9p3d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 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 Cl Cl O O O C C C C C C C C C C H H H H H H H H H H 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 239.01119999999986 AuxInfo=1/0/N:6,8,14,12,7,13,15,11,9,10,2,1,4,5,3/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,14.1/rA:25nClClOOO1CCCC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s3s6;s6;s3;s4s5s8;s1s9;s9;s11;s12;s2s13s14;s6;s6;s7;s7;s8;s8;s12;s13;s14;s4;/rC:-.6204,-.4387,-3.0607;-3.934,.0171,1.1412;1.2972,.8111,-1.3711;1.7992,-1.6356,2.676;2.866,.2987,2.385;3.2911,-.1912,-.3991;2.5116,1.0811,-.6906;2.6134,-1.202,.5149;.1395,.6526,-.7164;2.4526,-.7377,1.9373;-.9047,.0623,-1.4383;-.1164,1.0427,.5946;-2.1525,-.1303,-.8765;-1.3642,.8477,1.1675;-2.378,.2633,.4328;4.2536,.1039,.025;3.5103,-.6854,-1.3479;3.0924,1.7004,-1.3752;2.3611,1.6715,.2133;3.2058,-2.1221,.5373;1.6389,-1.5102,.1278;.6493,1.5104,1.1963;-2.9387,-.5892,-1.4589;-1.5392,1.1599,2.1873;1.7306,-1.3001,3.5795; 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 849 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 128 Dim 627 ENuc 1210.8213587193 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 7.685e-06 Time for diagonalization 0.120 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.100 sec Total time needed 0.222 sec 17 17 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 239.01119999999986 AuxInfo=1/0/N:6,8,14,12,7,13,15,11,9,10,2,1,4,5,3/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,14.1/rA:25nClClOOO1CCCC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s3s6;s6;s3;s4s5s8;s1s9;s9;s11;s12;s2s13s14;s6;s6;s7;s7;s8;s8;s12;s13;s14;s4;/rC:-.6204,-.4387,-3.0607;-3.934,.0171,1.1412;1.2972,.8111,-1.3711;1.7992,-1.6356,2.676;2.866,.2987,2.385;3.2911,-.1912,-.3991;2.5116,1.0811,-.6906;2.6134,-1.202,.5149;.1395,.6526,-.7164;2.4526,-.7377,1.9373;-.9047,.0623,-1.4383;-.1164,1.0427,.5946;-2.1525,-.1303,-.8765;-1.3642,.8477,1.1675;-2.378,.2633,.4328;4.2536,.1039,.025;3.5103,-.6854,-1.3479;3.0924,1.7004,-1.3752;2.3611,1.6715,.2133;3.2058,-2.1221,.5373;1.6389,-1.5102,.1279;.6493,1.5103,1.1963;-2.9387,-.5892,-1.4589;-1.5392,1.1599,2.1873;1.7306,-1.3001,3.5795; 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 8 239.01119999999986 AuxInfo=1/0/N:6,8,14,12,7,13,15,11,9,10,2,1,4,5,3/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,14.1/rA:25nClClOOO1CCCC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s3s6;s6;s3;s4s5s8;s1s9;s9;s11;s12;s2s13s14;s6;s6;s7;s7;s8;s8;s12;s13;s14;s4;/rC:-.6204,-.4387,-3.0607;-3.934,.0171,1.1412;1.2972,.8111,-1.3711;1.7992,-1.6356,2.676;2.866,.2987,2.385;3.2911,-.1912,-.3991;2.5116,1.0811,-.6906;2.6134,-1.202,.5149;.1395,.6526,-.7164;2.4526,-.7377,1.9373;-.9047,.0623,-1.4383;-.1164,1.0427,.5946;-2.1525,-.1303,-.8765;-1.3642,.8477,1.1675;-2.378,.2633,.4328;4.2536,.1039,.025;3.5103,-.6854,-1.3479;3.0924,1.7004,-1.3752;2.3611,1.6715,.2133;3.2058,-2.1221,.5373;1.6389,-1.5102,.1278;.6493,1.5104,1.1963;-2.9387,-.5892,-1.4589;-1.5392,1.1599,2.1873;1.7306,-1.3001,3.5795; -1533.25686606 1210.82135872 -2744.07822478 -4512.47001097 1768.39178619 -3062.65163479 1529.39476873 2.00252525 64.000212555888 64.000212555888 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-199.4111 -199.1815 -199.1750 -199.1711 -199.1679 -33.9163 -32.8477 -31.3076 -28.0544 -27.0734 -25.8415 -25.4998 -23.9240 -23.6945 -22.6291 -21.2024 -20.1357 -19.4477 -18.9659 -17.9874 -16.9603 -16.8523 -16.6995 -16.4008 -16.0159 -15.6107 -15.5074 -14.8858 -14.6724 -14.4467 -14.1846 -13.5910 -13.4770 -13.3947 -12.9172 -12.7719 -12.6320 -12.0234 -11.9198 -11.7456 -11.2942 -11.0922 -11.0482 -10.6073 -9.5146 -8.4441 1.0651 1.5646 2.1396 2.5915 2.8591 3.2843 3.7924 3.9024 4.2490 4.4949 4.5327 4.7872 5.0371 5.1896 5.3929 5.7306 5.9471 6.0901 6.4515 6.7359 6.9913 7.0682 7.2056 7.5107 7.7324 7.8669 8.1357 8.2741 8.4523 8.6300 8.8001 8.9704 9.0179 9.1961 9.4762 9.8016 10.1886 10.3424 10.5200 10.7762 10.8239 11.0370 11.2021 11.4062 11.4671 11.4993 11.9330 12.0626 12.1141 12.2417 12.3897 12.5498 12.6841 12.8080 12.9117 13.1456 13.2640 13.3465 13.5436 13.6109 13.7543 13.8879 14.1063 14.2934 14.3556 14.4539 14.5848 14.6491 14.9587 15.0869 15.2191 15.6818 15.7348 16.0083 16.1511 16.4675 16.7754 17.0653 17.1916 17.3803 17.4339 17.7502 18.0171 18.3010 18.4964 18.6626 18.8447 19.2726 19.3059 19.4165 19.6836 20.0525 20.4140 20.9504 21.0461 21.3885 21.6958 21.8247 21.9153 22.0324 22.2570 22.6137 22.7475 22.9165 23.1860 23.2636 23.6408 24.1722 24.4837 24.5664 24.8892 25.0796 25.3031 25.5803 26.0244 26.0973 26.4594 26.7595 27.0810 27.1778 27.3593 27.7241 28.0035 28.3648 28.6124 28.8926 29.2934 29.4531 29.8169 30.0121 30.0962 30.3123 30.7020 31.1362 31.2976 31.4799 31.7119 32.1414 32.3113 32.5771 32.8902 33.1618 33.5241 33.5715 33.7808 34.3442 34.4907 34.7477 35.1678 35.3319 35.5260 36.1313 36.4116 36.5366 36.9453 37.2012 37.4675 37.6635 37.8344 38.1658 38.4157 38.8962 38.9882 39.1246 39.2694 39.8421 40.2204 40.6224 40.7250 40.8362 41.4575 41.5936 42.1281 42.2911 42.5250 42.9072 43.0515 43.5170 43.6370 44.2309 44.3426 44.5719 44.9450 45.1295 45.4497 45.7833 46.0341 46.2658 46.5077 46.7620 46.8232 47.3500 47.4530 47.8460 48.3824 48.7587 49.1276 49.4491 49.9554 50.3751 50.7916 51.0138 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