Orca 5.0.2 RELEASE 1 2 3 4 5 6 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s5p3d1f 5s3p2d1f 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 Cl S O O O O N N C C C C C C C C C C C C C H H H H H H H H H H H 1 2 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 315.6680999999998 AuxInfo=1/0/N:20,21,13,14,11,18,12,9,16,17,10,19,15,1,7,8,5,6,3,4,2/E:(1,2)(9,10)(15,16)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2,18.1/rA:32nClSOOOO1N2N2C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;;;;s2;s9;s9;s1s10;s11;s12s13;s2s7s8;s3s7;s4s8;s16s17;s5s6s10;s3;s4;s11;s13;s14;s18;s20;s20;s20;s21;s21;s21;s5;/rC:-3.945,1.0614,-1.0473;.5121,-2.0055,-.3882;4.8237,.2168,.1128;1.0364,2.4903,1.5764;-1.2606,-.7736,-2.8693;-.7754,1.1861,-1.9078;2.7626,-.7532,-.0711;.8519,.3915,.7086;-1.1041,-1.4846,.1179;-1.8085,-.5333,-.6177;-1.6592,-2.0379,1.2607;-3.056,-.1286,-.167;-2.9188,-1.6404,1.6809;-3.6204,-.6818,.9721;1.4707,-.6233,.1571;3.5145,.2741,.3019;1.611,1.4236,1.0516;2.9886,1.4232,.8794;-1.2173,.0758,-1.8493;5.3628,-.9429,-.4992;-.3846,2.5214,1.6264;-1.0963,-2.7691,1.8241;-3.3549,-2.0735,2.5707;-4.6014,-.3622,1.2949;3.6067,2.2621,1.1605;5.1858,-1.8369,.0996;6.4322,-.7635,-.5761;4.9485,-1.1073,-1.4942;-.784,1.7372,2.2704;-.8218,2.4127,.6338;-.6399,3.495,2.037;-.8387,-.3599,-3.6352; 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 1154 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 168 Dim 827 ENuc 2006.2983892078 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 6.222e-06 Time for diagonalization 0.274 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.142 sec Total time needed 0.420 sec 17 16 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 315.6680999999998 AuxInfo=1/0/N:20,21,13,14,11,18,12,9,16,17,10,19,15,1,7,8,5,6,3,4,2/E:(1,2)(9,10)(15,16)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2,18.1/rA:32nClSOOOO1N2N2C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;;;;s2;s9;s9;s1s10;s11;s12s13;s2s7s8;s3s7;s4s8;s16s17;s5s6s10;s3;s4;s11;s13;s14;s18;s20;s20;s20;s21;s21;s21;s5;/rC:-3.945,1.0614,-1.0473;.5121,-2.0055,-.3882;4.8237,.2168,.1128;1.0364,2.4903,1.5764;-1.2606,-.7736,-2.8693;-.7754,1.1861,-1.9078;2.7626,-.7532,-.0711;.8519,.3915,.7086;-1.1041,-1.4846,.1179;-1.8085,-.5333,-.6177;-1.6592,-2.0379,1.2607;-3.056,-.1286,-.167;-2.9188,-1.6404,1.6809;-3.6204,-.6818,.9721;1.4707,-.6233,.1571;3.5145,.2741,.3019;1.611,1.4236,1.0516;2.9886,1.4232,.8794;-1.2173,.0758,-1.8493;5.3628,-.9429,-.4992;-.3846,2.5214,1.6265;-1.0963,-2.7691,1.8241;-3.3549,-2.0735,2.5707;-4.6014,-.3622,1.2949;3.6067,2.2621,1.1605;5.1858,-1.8369,.0996;6.4322,-.7635,-.5761;4.9485,-1.1073,-1.4942;-.784,1.7372,2.2704;-.8218,2.4127,.6338;-.6399,3.495,2.037;-.8387,-.3599,-3.6352; 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 4 315.6680999999998 AuxInfo=1/0/N:20,21,13,14,11,18,12,9,16,17,10,19,15,1,7,8,5,6,3,4,2/E:(1,2)(9,10)(15,16)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2,18.1/rA:32nClSOOOO1N2N2C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;;;;s2;s9;s9;s1s10;s11;s12s13;s2s7s8;s3s7;s4s8;s16s17;s5s6s10;s3;s4;s11;s13;s14;s18;s20;s20;s20;s21;s21;s21;s5;/rC:-3.945,1.0614,-1.0473;.5121,-2.0055,-.3882;4.8237,.2168,.1128;1.0364,2.4903,1.5764;-1.2606,-.7736,-2.8693;-.7754,1.1861,-1.9078;2.7626,-.7532,-.0711;.8519,.3915,.7086;-1.1041,-1.4846,.1179;-1.8085,-.5333,-.6177;-1.6592,-2.0379,1.2607;-3.056,-.1286,-.167;-2.9188,-1.6404,1.6809;-3.6204,-.6818,.9721;1.4707,-.6233,.1571;3.5145,.2741,.3019;1.611,1.4236,1.0516;2.9886,1.4232,.8794;-1.2173,.0758,-1.8493;5.3628,-.9429,-.4992;-.3846,2.5214,1.6264;-1.0963,-2.7691,1.8241;-3.3549,-2.0735,2.5707;-4.6014,-.3622,1.2949;3.6067,2.2621,1.1605;5.1858,-1.8369,.0996;6.4322,-.7635,-.5761;4.9485,-1.1073,-1.4942;-.784,1.7372,2.2704;-.8218,2.4127,.6338;-.6399,3.495,2.037;-.8387,-.3599,-3.6352; 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48.8977 49.3677 49.5613 49.7214 49.8137 50.1440 50.3642 50.7787 51.0704 51.3497 51.5761 51.8526 52.1075 52.3317 52.5335 52.5650 52.8644 53.1231 53.2993 53.5206 53.6112 53.8510 54.0730 54.2284 54.3542 54.6095 54.7990 54.9692 55.2089 55.4628 55.6258 56.0843 56.2104 56.6392 56.8263 57.4247 57.5583 57.8307 57.9183 58.1650 58.2986 58.4155 58.6666 59.1911 59.4522 59.5003 59.7727 59.9589 60.1734 60.3576 60.6628 60.7770 61.0789 61.4022 61.6416 61.9201 62.3810 62.7250 62.7737 63.0368 63.3452 63.5658 63.8081 63.8599 64.3384 64.5527 65.0080 65.0986 65.2941 65.5592 65.7875 65.8980 66.5952 66.7557 67.2435 67.6084 67.8935 68.2353 68.5947 68.6132 68.8294 68.9821 69.4323 69.7549 70.2954 70.3429 70.9045 71.2248 72.1933 72.2668 72.6624 73.0162 73.2387 73.6647 74.1679 74.4526 74.7238 75.5380 75.5804 76.0314 76.3473 76.4666 76.8233 77.2381 77.4388 77.5332 77.6948 77.7882 78.1869 78.2413 78.4853 78.6561 78.8702 78.9824 79.2477 79.4703 79.7551 80.1245 80.3908 80.4888 80.7133 80.8825 81.1960 81.3283 81.4757 81.7856 81.8191 81.9470 82.0828 82.2318 82.4344 82.6792 82.7953 83.0787 83.1862 83.3896 83.5934 83.8389 83.9280 84.0671 84.1475 84.2324 84.5222 84.7470 85.1771 85.2064 85.3187 85.5627 85.6446 85.8988 86.4369 86.4638 86.6745 86.7529 86.8257 87.1447 87.3733 87.5795 87.7608 87.8356 88.0282 88.2972 88.3858 88.5195 88.5787 88.7004 88.8508 89.1308 89.2858 89.4444 89.6155 89.7750 90.0940 90.2445 90.3955 90.5959 91.3349 91.6279 91.7988 92.1292 92.2534 92.5643 92.7183 92.8392 92.8851 93.0667 93.1906 93.4197 93.4713 93.6592 93.8232 93.8560 93.9184 94.3894 94.6265 94.6951 94.8692 95.0309 95.3244 95.4196 95.6228 95.7615 95.9797 96.0056 96.2618 96.5026 96.6348 96.7822 96.9395 97.2846 97.4768 97.6437 97.8552 98.2014 98.2998 98.5418 98.8232 99.2797 99.5416 99.8088 99.9646 100.1633 100.2503 100.4402 100.7698 100.9941 101.3993 102.0076 102.5568 102.7910 102.8444 102.9408 103.3103 103.6553 104.0229 104.3901 104.5914 104.6667 104.9946 105.0970 105.1473 105.2212 105.4392 105.7444 105.8592 106.4080 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