Orca 5.0.2 RELEASE 1 2 3 4 5 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 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 Cl Cl Cl Cl P O O O O C C C C C C C C C C H H H H H H H H H 1 1 1 1 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 356.8903609999999 AuxInfo=1/0/N:18,19,13,15,17,10,12,14,16,11,4,1,2,3,9,7,8,6,5/E:(1,2)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.1,19.4/rA:28nClClClClP4OOOO1C3C3C3C3C3C3C3C3CCHHHHHHHHH/rB:;;;;s5;s5;s5;s5;;s6s10;s1s10;s10;s2s13;s12;s3s14s15;s4s11;s7;s8;s13;s15;s17;s18;s18;s18;s19;s19;s19;/rC:.4173,-.6381,-2.8775;2.913,.3849,2.7141;4.3501,-1.475,.6113;-2.6273,2.7,-1.9717;-2.1924,-.6011,.668;-1.8305,.9353,.2508;-1.3683,-.8023,2.0094;-3.6541,-.3956,1.2448;-1.9813,-1.5706,-.4128;.4513,.5406,-.4251;-.8589,1.1733,-.6754;1.0932,-.2978,-1.3358;1.0457,.7365,.8194;2.2398,.1288,1.1559;2.2966,-.904,-1.0106;2.8709,-.6977,.2312;-1.0937,1.9902,-1.6931;-.568,-1.96,2.2372;-4.732,-.1411,.3449;.5604,1.3756,1.5444;2.7828,-1.556,-1.7221;-.3226,2.2516,-2.4019;-1.1664,-2.7496,2.6918;.2203,-1.6674,2.927;-.1194,-2.3355,1.3181;-5.6325,-.0705,.9491;-4.8447,-.9523,-.3747;-4.5868,.7977,-.1907; 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 1040 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 184 Dim 770 ENuc 2302.9749106798 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 6.840e-06 Time for diagonalization 0.221 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.121 sec Total time needed 0.345 sec 17 17 17 17 15 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 356.8903609999999 AuxInfo=1/0/N:18,19,13,15,17,10,12,14,16,11,4,1,2,3,9,7,8,6,5/E:(1,2)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.1,19.4/rA:28nClClClClP4OOOO1C3C3C3C3C3C3C3C3CCHHHHHHHHH/rB:;;;;s5;s5;s5;s5;;s6s10;s1s10;s10;s2s13;s12;s3s14s15;s4s11;s7;s8;s13;s15;s17;s18;s18;s18;s19;s19;s19;/rC:.4173,-.6381,-2.8775;2.913,.3849,2.7141;4.3501,-1.475,.6113;-2.6273,2.7,-1.9717;-2.1924,-.6011,.668;-1.8305,.9353,.2508;-1.3683,-.8023,2.0094;-3.6541,-.3956,1.2448;-1.9813,-1.5706,-.4128;.4513,.5406,-.4251;-.8589,1.1733,-.6754;1.0932,-.2978,-1.3358;1.0457,.7365,.8194;2.2398,.1288,1.1559;2.2966,-.904,-1.0106;2.8709,-.6977,.2312;-1.0937,1.9902,-1.6931;-.568,-1.96,2.2372;-4.732,-.1411,.3449;.5604,1.3756,1.5444;2.7828,-1.556,-1.7221;-.3226,2.2516,-2.4019;-1.1665,-2.7496,2.6918;.2203,-1.6674,2.927;-.1194,-2.3355,1.3181;-5.6325,-.0705,.9491;-4.8447,-.9523,-.3747;-4.5868,.7977,-.1907; 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 4 356.8903609999999 AuxInfo=1/0/N:18,19,13,15,17,10,12,14,16,11,4,1,2,3,9,7,8,6,5/E:(1,2)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.1,19.4/rA:28nClClClClP4OOOO1C3C3C3C3C3C3C3C3CCHHHHHHHHH/rB:;;;;s5;s5;s5;s5;;s6s10;s1s10;s10;s2s13;s12;s3s14s15;s4s11;s7;s8;s13;s15;s17;s18;s18;s18;s19;s19;s19;/rC:.4173,-.6381,-2.8775;2.913,.3849,2.7141;4.3501,-1.475,.6113;-2.6273,2.7,-1.9717;-2.1924,-.6011,.668;-1.8305,.9353,.2508;-1.3683,-.8023,2.0094;-3.6541,-.3956,1.2448;-1.9813,-1.5706,-.4128;.4513,.5406,-.4251;-.8589,1.1733,-.6754;1.0932,-.2978,-1.3358;1.0457,.7365,.8194;2.2398,.1288,1.1559;2.2966,-.904,-1.0106;2.8709,-.6977,.2312;-1.0937,1.9902,-1.6931;-.568,-1.96,2.2372;-4.732,-.1411,.3449;.5604,1.3756,1.5444;2.7828,-1.556,-1.7221;-.3226,2.2516,-2.4019;-1.1664,-2.7496,2.6918;.2203,-1.6674,2.927;-.1194,-2.3355,1.3181;-5.6325,-.0705,.9491;-4.8447,-.9523,-.3747;-4.5868,.7977,-.1907; -2869.74069201 2302.97491068 -5172.71560269 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103.6261 103.6770 104.2313 104.3997 104.4896 105.0713 105.7376 105.8372 106.0493 106.3781 106.5694 106.9764 107.2251 107.5671 107.8596 108.4541 108.5181 108.7927 109.1645 109.6900 110.5083 111.1080 111.5290 111.6472 112.0157 112.1587 112.4328 112.6188 112.6698 113.0806 113.2185 113.4191 113.9435 114.2215 114.4891 115.0597 115.2881 116.0699 116.5176 116.7756 116.8795 116.9607 117.2339 117.4500 117.7167 117.7851 118.2130 118.4756 119.1005 119.7324 120.1910 120.4795 121.2749 121.7503 122.5636 123.2881 123.7849 124.4295 124.5950 125.0114 125.3212 125.6356 125.8503 126.0756 126.3929 126.7223 127.3816 128.0956 129.6039 131.1893 131.6963 132.3896 132.6561 133.0448 133.3357 133.7775 134.2295 135.6403 135.6815 136.4112 136.7373 136.7527 137.2139 137.9422 138.2305 138.4022 138.6956 138.9342 139.1704 139.4307 139.8771 140.8932 141.9633 142.1770 142.5461 143.1069 143.5379 143.7130 143.9081 144.3881 144.7022 145.3359 145.8103 146.0247 146.2372 146.3950 146.9220 147.3393 147.4805 147.6837 147.9012 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