Orca 5.0.4 RELEASE 1 2 3 10s7p1d 7s4p1d 4s 4s3p1d 3s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 Cl C C C C C C H H H H H 1 2 2 2 2 2 2 3 3 3 3 3 107.5172 AuxInfo=1/0/N:5,4,6,3,7,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:12nClC3C3C3C3C3C3HHHHH/rB:s1;s2;s3;s4;s5;s2s6;s3;s4;s7;s6;s5;/rC:4.1318,3.7603,4.1953;2.4616,3.56,3.6983;1.4263,4.0396,4.5099;.0945,3.8796,4.1128;-.2039,3.2405,2.905;.8295,2.7611,2.0935;2.1618,2.9204,2.4893;1.6519,4.5349,5.4456;-.7055,4.2504,4.7406;2.958,2.5476,1.8577;.5983,2.2666,1.1589;-1.2345,3.117,2.5983; Method DFT(GTOs) Exchange B97(D) Correlation B97(D) PostSCFGGA off Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 400 IntName substrate_minim HFTyp RHF Charge 0 Mult 1 NEL 58 Dim 112 ENuc 313.9370340535 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-05 Converg. threshold II (energy diff.) 1.000e-08 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 on SOSCFMaxIt 150 SOSCFStart 0.003300 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 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolG 1.000e-05 TolX 1.000e-05 TolErr 5.000e-07 Smallest eigenvalue 3.001e-04 Time for diagonalization 0.003 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.002 sec Total time needed 0.005 sec Method DFT(GTOs) Exchange B97(D) Correlation B97(D) PostSCFGGA off Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 400 IntName substrate_minim HFTyp RHF Charge 0 Mult 1 NEL 58 Dim 112 ENuc 313.0093232551 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 1 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-05 Converg. threshold II (energy diff.) 1.000e-08 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 on SOSCFMaxIt 150 SOSCFStart 0.003300 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 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolG 1.000e-05 TolX 1.000e-05 TolErr 5.000e-07 Smallest eigenvalue 3.154e-04 Time for diagonalization 0.002 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.002 sec Total time needed 0.005 sec 0 1 B97-D3 def2-SV(P) def2/J TightSCF RIJCOSX Opt Freq pal8 CPCM(THF) geom maxiter 600 trust -0.2 freq temp 353.15 maxcore 3700 107.5172 AuxInfo=1/0/N:5,4,6,3,7,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:12nClC3C3C3C3C3C3HHHHH/rB:s1;s2;s3;s4;s5;s2s6;s3;s4;s7;s6;s5;/rC:4.1289,3.7598,4.1946;2.4594,3.5598,3.6976;1.4278,4.0434,4.517;.093,3.8814,4.1161;-.2082,3.24,2.9037;.8305,2.7592,2.0901;2.1677,2.9176,2.4843;1.6625,4.5446,5.4643;-.7161,4.2586,4.755;2.9788,2.5418,1.8482;.5992,2.2571,1.1416;-1.2538,3.1146,2.5926; 107.5172 AuxInfo=1/0/N:5,4,6,3,7,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:12nClC3C3C3C3C3C3HHHHH/rB:s1;s2;s3;s4;s5;s2s6;s3;s4;s7;s6;s5;/rC:4.1265,3.7595,4.1939;2.4562,3.5594,3.6967;1.4274,4.0448,4.5195;.0925,3.8815,4.1163;-.2098,3.2398,2.9033;.8302,2.759,2.0897;2.169,2.9163,2.4821;1.6664,4.5457,5.4664;-.7162,4.2597,4.7569;2.9833,2.5418,1.8485;.6004,2.2562,1.14;-1.2561,3.1143,2.5919; 107.5172 AuxInfo=1/0/N:5,4,6,3,7,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:12nClC3C3C3C3C3C3HHHHH/rB:s1;s2;s3;s4;s5;s2s6;s3;s4;s7;s6;s5;/rC:4.1245,3.7592,4.1934;2.4526,3.5589,3.6956;1.4265,4.0458,4.5213;.0921,3.8813,4.1158;-.2109,3.2396,2.9029;.8296,2.7591,2.0898;2.1695,2.9153,2.4802;1.67,4.5458,5.4668;-.7154,4.2601,4.7577;2.9865,2.5426,1.8501;.6015,2.2561,1.1399;-1.2568,3.1142,2.5917; 107.5172 AuxInfo=1/0/N:5,4,6,3,7,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:12nClC3C3C3C3C3C3HHHHH/rB:s1;s2;s3;s4;s5;s2s6;s3;s4;s7;s6;s5;/rC:4.1245,3.7592,4.1934;2.4518,3.5589,3.6953;1.4262,4.0458,4.5213;.0919,3.8812,4.1156;-.2109,3.2396,2.9029;.8293,2.7592,2.0899;2.1693,2.9152,2.48;1.6707,4.5455,5.4664;-.7152,4.26,4.7575;2.9868,2.543,1.8508;.6016,2.2562,1.1401;-1.2565,3.1142,2.5917; -691.405006799009 -691.406105451447 -691.406166264488 -691.406189856039 -691.406191515683 0 1 2 3 4 5 6 7 8 9 10 11 Cl C C C C C C H H H H H 0.089176 -0.125622 -0.135930 -0.114430 -0.123073 -0.114419 -0.135997 0.132644 0.132735 0.132664 0.132704 0.129549 0 1 2 3 4 5 6 7 8 9 10 11 Cl C C C C C C H H H H H 17.1197 5.8844 6.0843 6.0671 6.0527 6.0670 6.0845 0.9343 0.9224 0.9342 0.9225 0.9270 17.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.1197 0.1156 -0.0843 -0.0671 -0.0527 -0.0670 -0.0845 0.0657 0.0776 0.0658 0.0775 0.0730 1.1165 3.8144 3.8676 3.8103 3.7873 3.8104 3.8677 0.9687 0.9508 0.9687 0.9508 0.9509 1.1165 3.8144 3.8676 3.8103 3.7873 3.8104 3.8677 0.9687 0.9508 0.9687 0.9508 0.9509 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.9510 1.3784 1.3783 1.3669 0.9685 1.3688 0.9651 1.3688 0.9686 1.3669 0.9651 0.9686 0 1 1 2 1 6 2 3 2 7 3 4 3 8 4 5 4 11 5 6 5 10 6 9 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 Cl C C C C C C H H H H H -0.119707 0.115608 -0.084328 -0.067060 -0.052656 -0.066993 -0.084523 0.065716 0.077606 0.065774 0.077547 0.073018 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 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( 0.0s) GEPOL surface points 736 GEPOL Volume 919.3134 GEPOL Surface-area 521.2829 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.0s) Overall time for CPCM initialization 0.0s 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 99 100 101 102 103 104 105 106 107 108 109 110 111 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2738.1423 -271.4936 -270.1799 -270.1797 -270.1353 -270.1346 -270.0366 -251.1299 -192.4906 -192.1810 -192.1648 -22.0054 -20.5873 -18.4876 -17.9186 -15.0360 -14.5956 -12.7842 -11.3618 -11.2949 -10.5003 -10.4428 -9.6081 -8.7354 -8.6409 -8.0357 -7.3985 -6.4318 -5.9747 -1.2503 -1.2155 0.1352 1.7766 2.3270 2.6457 2.9503 3.5234 3.6777 6.2392 6.7476 6.8812 7.0737 8.5176 9.8704 10.2749 10.5425 10.6193 11.3760 11.6167 12.0366 12.4198 12.7919 13.4798 13.4829 14.9823 15.0426 15.0922 16.4515 16.7033 16.8584 17.1377 17.3892 18.2076 18.4713 18.8347 18.9273 19.2019 19.6839 20.0904 20.6201 21.2861 21.3658 22.3196 23.8983 24.8186 27.1302 27.3243 31.7662 31.8238 32.4661 33.1149 34.2936 36.3358 37.6269 38.1290 38.7924 39.3478 40.7030 45.0613 45.3548 46.8581 48.2062 49.4905 51.5872 52.3316 53.7546 53.8239 55.4335 55.4960 59.6525 59.6620 59.8800 63.3122 63.7076 65.2961 68.9130 68.9959 69.7128 70.7406 71.0124 78.0892 87.2055 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 Cl C C C C C C H H H H H -0.123778 0.089882 -0.075675 -0.082092 -0.054192 -0.082061 -0.075917 0.075158 0.085980 0.075212 0.085930 0.081551 0 1 2 3 4 5 6 7 8 9 10 11 Cl C C C C C C H H H H H 0.084968 -0.123058 -0.137566 -0.112923 -0.124773 -0.112914 -0.137639 0.134209 0.132431 0.134232 0.132398 0.130636 0 1 2 3 4 5 6 7 8 9 10 11 Cl C C C C C C H H H H H 17.1238 5.9101 6.0757 6.0821 6.0542 6.0821 6.0759 0.9248 0.9140 0.9248 0.9141 0.9184 17.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.1238 0.0899 -0.0757 -0.0821 -0.0542 -0.0821 -0.0759 0.0752 0.0860 0.0752 0.0859 0.0816 1.1159 3.8403 3.8589 3.8195 3.7824 3.8196 3.8590 0.9689 0.9510 0.9689 0.9510 0.9516 1.1159 3.8403 3.8589 3.8195 3.7824 3.8196 3.8590 0.9689 0.9510 0.9689 0.9510 0.9516 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.9469 1.3835 1.3835 1.3678 0.9632 1.3706 0.9591 1.3707 0.9646 1.3678 0.9591 0.9632 0 1 1 2 1 6 2 3 2 7 3 4 3 8 4 5 4 11 5 6 5 10 6 9 -0.035634182 -691.406191774250 -9.31526 8.57473 -0.74053 -1.11632 1.02774 -0.08858 -2.77299 2.55276 -0.22023 0.77765 1.97662 353.15 1.00 112.56 -691.40619177 0.08906736 0.00429177 0.00167753 0.00167753 -691.30947758 0.00764683 0.08906736 0.09671419 -691.30947758 0.00111839 -691.30835919 0.00000000 0.00655871 0.01594739 0.02302423 0.04553033 -691.30835919 -0.04553033 -691.35388952 0.05230225