Orca 5.0.3 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 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 Cl Cl O O O C C C C C 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 H H H 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 371.1288999999997 AuxInfo=1/0/N:9,10,26,24,25,19,17,22,23,20,16,11,14,15,21,18,7,13,8,12,6,1,2,4,3,5/E:(1,2)(4,5)(8,9)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,18.3,20.3,24.1/rA:46nClClOO1OCCCCCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s6;s6;s7;s3s4s8;s1s2s11;s3;s14;s15;s15;s5s16;s17;s18s19;s5;s21;s21;s22;s23;s24s25;s7;s8;s9;s9;s9;s10;s10;s10;s11;s14;s14;s16;s17;s19;s20;s22;s23;s24;s25;s26;/rC:1.7245,.5646,-.3842;4.5913,.2643,-.3892;-1.4286,-1.9402,.956;-1.3321,-2.5372,-1.199;-1.9102,2.8968,-.6447;1.3908,-3.8027,-.3047;1.648,-2.5005,-.9882;.6517,-2.5516,.1433;2.4182,-4.3245,.6718;.6816,-4.8973,-1.0632;2.9357,-1.792,-.8167;-.7856,-2.3509,-.1468;3.0577,-.4964,-.562;-2.8266,-1.7324,.8561;-3.2142,-.4209,.2252;-2.3137,.627,.0967;-4.5333,-.2525,-.1796;-2.7416,1.841,-.43;-4.9489,.9611,-.7008;-4.0606,2.0153,-.8247;-.8147,3.1318,.1302;.3005,3.6531,-.5119;-.8048,2.9394,1.5071;1.4284,3.9771,.2247;.336,3.2559,2.2287;1.4562,3.7734,1.5958;1.1977,-2.3966,-1.9726;.9781,-2.1441,1.0932;2.9123,-3.5274,1.2276;1.9493,-4.9909,1.3972;3.1898,-4.8965,.1522;1.4159,-5.5144,-1.5841;.1309,-5.5484,-.3821;-.018,-4.5169,-1.8027;3.8503,-2.3627,-.9303;-3.3032,-2.5566,.3197;-3.1826,-1.7578,1.8878;-1.2826,.4987,.3985;-5.2363,-1.0721,-.0928;-5.9757,1.0895,-1.0163;-4.3744,2.9657,-1.2353;.2756,3.8021,-1.5834;-1.6775,2.5513,2.0158;2.2959,4.378,-.2823;.342,3.1007,3.2995;2.3422,4.0158,2.1664; 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 functions 1498 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 204 Dim 1108 ENuc 2650.7127032413 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 20 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-07 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR 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 SHARK and LIBINT hybrid scheme 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 6.320e-06 Time for diagonalization 0.356 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.321 sec Total time needed 0.690 sec 17 17 8 8 8 6 6 6 6 6 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 1 1 1 371.1288999999997 AuxInfo=1/0/N:9,10,26,24,25,19,17,22,23,20,16,11,14,15,21,18,7,13,8,12,6,1,2,4,3,5/E:(1,2)(4,5)(8,9)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,18.3,20.3,24.1/rA:46nClClOO1OCCCCCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s6;s6;s7;s3s4s8;s1s2s11;s3;s14;s15;s15;s5s16;s17;s18s19;s5;s21;s21;s22;s23;s24s25;s7;s8;s9;s9;s9;s10;s10;s10;s11;s14;s14;s16;s17;s19;s20;s22;s23;s24;s25;s26;/rC:1.7245,.5646,-.3842;4.5913,.2643,-.3892;-1.4286,-1.9402,.956;-1.3321,-2.5372,-1.199;-1.9101,2.8968,-.6447;1.3908,-3.8027,-.3047;1.648,-2.5005,-.9882;.6517,-2.5516,.1433;2.4182,-4.3245,.6718;.6816,-4.8973,-1.0632;2.9357,-1.792,-.8167;-.7856,-2.3509,-.1468;3.0577,-.4964,-.562;-2.8266,-1.7324,.8561;-3.2142,-.4209,.2252;-2.3137,.627,.0967;-4.5333,-.2525,-.1796;-2.7416,1.841,-.43;-4.9489,.9611,-.7008;-4.0606,2.0153,-.8247;-.8147,3.1318,.1302;.3005,3.6531,-.5119;-.8048,2.9394,1.5071;1.4284,3.9771,.2247;.336,3.2559,2.2287;1.4562,3.7734,1.5958;1.1977,-2.3966,-1.9726;.9781,-2.1441,1.0932;2.9123,-3.5274,1.2276;1.9493,-4.9909,1.3972;3.1898,-4.8965,.1522;1.4159,-5.5144,-1.5841;.1309,-5.5484,-.3821;-.018,-4.5169,-1.8027;3.8503,-2.3627,-.9303;-3.3032,-2.5566,.3197;-3.1826,-1.7578,1.8878;-1.2826,.4987,.3985;-5.2363,-1.0721,-.0928;-5.9757,1.0895,-1.0163;-4.3744,2.9657,-1.2353;.2756,3.8021,-1.5834;-1.6775,2.5513,2.0158;2.2959,4.378,-.2823;.342,3.1007,3.2995;2.3422,4.0158,2.1664; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX DEFGRID2 scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 371.1288999999997 AuxInfo=1/0/N:9,10,26,24,25,19,17,22,23,20,16,11,14,15,21,18,7,13,8,12,6,1,2,4,3,5/E:(1,2)(4,5)(8,9)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,18.3,20.3,24.1/rA:46nClClOO1OCCCCCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s6;s6;s7;s3s4s8;s1s2s11;s3;s14;s15;s15;s5s16;s17;s18s19;s5;s21;s21;s22;s23;s24s25;s7;s8;s9;s9;s9;s10;s10;s10;s11;s14;s14;s16;s17;s19;s20;s22;s23;s24;s25;s26;/rC:1.7245,.5646,-.3842;4.5913,.2643,-.3892;-1.4286,-1.9402,.956;-1.3321,-2.5372,-1.199;-1.9102,2.8968,-.6447;1.3908,-3.8027,-.3047;1.648,-2.5005,-.9882;.6517,-2.5516,.1433;2.4182,-4.3245,.6718;.6816,-4.8973,-1.0632;2.9357,-1.792,-.8167;-.7856,-2.3509,-.1468;3.0577,-.4964,-.562;-2.8266,-1.7324,.8561;-3.2142,-.4209,.2252;-2.3137,.627,.0967;-4.5333,-.2525,-.1796;-2.7416,1.841,-.43;-4.9489,.9611,-.7008;-4.0606,2.0153,-.8247;-.8147,3.1318,.1302;.3005,3.6531,-.5119;-.8048,2.9394,1.5071;1.4284,3.9771,.2247;.336,3.2559,2.2287;1.4562,3.7734,1.5958;1.1977,-2.3966,-1.9726;.9781,-2.1441,1.0932;2.9123,-3.5274,1.2276;1.9493,-4.9909,1.3972;3.1898,-4.8965,.1522;1.4159,-5.5144,-1.5841;.1309,-5.5484,-.3821;-.018,-4.5169,-1.8027;3.8503,-2.3627,-.9303;-3.3032,-2.5566,.3197;-3.1826,-1.7578,1.8878;-1.2826,.4987,.3985;-5.2363,-1.0721,-.0928;-5.9757,1.0895,-1.0163;-4.3744,2.9657,-1.2353;.2756,3.8021,-1.5834;-1.6775,2.5513,2.0158;2.2959,4.378,-.2823;.342,3.1007,3.2995;2.3422,4.0158,2.1664; 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28.5984 28.8454 28.8980 29.1180 29.3233 29.3376 29.5151 29.5624 29.6615 29.8520 29.9344 30.0894 30.2602 30.2879 30.3878 30.5440 30.8616 30.9823 31.1271 31.2437 31.3995 31.4677 31.7200 31.8361 31.9428 32.0462 32.1831 32.2825 32.3160 32.4303 32.5794 32.7278 32.8091 32.9423 33.3765 33.4063 33.5450 33.5774 33.8479 33.9679 34.2011 34.5241 34.7067 34.7666 34.7815 35.0090 35.1091 35.2368 35.3098 35.5423 35.7078 35.7369 35.8688 36.0897 36.1411 36.2745 36.5100 36.5266 36.8160 36.9842 37.1181 37.4124 37.5395 37.6600 37.7679 37.8834 38.0503 38.1637 38.2437 38.3778 38.5500 38.6250 38.8226 38.8565 38.9324 39.0589 39.1469 39.2845 39.5095 39.6564 39.8223 40.0280 40.0863 40.3966 40.5662 40.5836 40.6743 40.8672 41.1690 41.2895 41.4551 41.5708 41.6694 41.7505 41.9030 42.0214 42.2498 42.3809 42.4447 42.5989 42.6145 42.7687 43.0791 43.2607 43.3487 43.5300 43.7012 43.8204 43.9046 44.0013 44.2014 44.2973 44.5121 44.5624 44.6735 44.6990 44.7711 45.0229 45.3101 45.3791 45.6768 45.8567 45.9368 46.0113 46.1083 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