Orca 5.0.2 RELEASE 1 2 3 4 5 6 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s3p2d1f 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 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 Cl Cl F O O O N C 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 1 1 2 3 3 3 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 416.1447031999997 AuxInfo=1/0/N:11,12,29,27,28,25,26,20,22,19,13,18,17,24,9,23,21,16,15,10,14,8,1,2,3,7,5,6,4/E:(1,2)(4,5)(6,7)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,16.3,17.3,19.3,21.3,26.1,27.1/rA:47nClClFOO1ON1CCCCCC3C3C3CC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8s9;s8;s8;s9;s4s5s10;s1s2s13;s4;s16;s7s16;s17;s17;s6s19;s20;s3s21s22;s6;s24;s24;s25;s26;s27s28;s9;s10;s11;s11;s11;s12;s12;s12;s13;s16;s19;s20;s22;s25;s26;s27;s28;s29;/rC:-2.9707,3.1136,-2.4797;-5.4255,4.2136,-1.4368;4.2934,-1.7628,2.7719;-.0602,.5458,-.9844;.815,2.5517,-.5161;2.2102,-3.2085,1.9866;.7336,-1.7257,-3.2746;-1.5188,2.6132,1.5783;-1.8606,3.4513,.3914;-1.4133,2.0279,.1768;-2.6402,2.054,2.4207;-.2801,2.9424,2.3743;-3.2554,3.8375,.0841;-.1064,1.7832,-.4588;-3.8078,3.7349,-1.1175;1.2021,.1237,-1.4895;2.07,-.4018,-.3747;.9171,-.9095,-2.4876;1.7306,-1.5959,.2523;3.1562,.3348,.07;2.4869,-2.0702,1.3108;3.9103,-.1249,1.1398;3.5738,-1.315,1.7465;1.6839,-4.283,1.3182;.6581,-4.9757,1.9412;2.1793,-4.7009,.09;.1234,-6.098,1.3269;1.6263,-5.8167,-.5182;.599,-6.5193,.0945;-1.1151,4.1967,.1245;-2.1803,1.3055,-.0768;-3.5228,1.803,1.8318;-2.3153,1.1476,2.9333;-2.9426,2.7736,3.184;-.5356,3.6398,3.174;.132,2.0455,2.8398;.5031,3.3991,1.775;-3.861,4.2582,.8784;1.7089,.9486,-1.9996;.8783,-2.1702,-.0916;3.4108,1.2732,-.4027;4.7618,.4342,1.5031;.2892,-4.6374,2.9005;2.9859,-4.1641,-.3926;-.6761,-6.6401,1.814;2.0071,-6.138,-1.4783;.1733,-7.3893,-.3863; 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 1623 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 224 Dim 1173 ENuc 2933.5492086912 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-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 8.018e-06 Time for diagonalization 0.605 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.553 sec Total time needed 1.171 sec 17 17 9 8 8 8 7 6 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 1 416.1447031999997 AuxInfo=1/0/N:11,12,29,27,28,25,26,20,22,19,13,18,17,24,9,23,21,16,15,10,14,8,1,2,3,7,5,6,4/E:(1,2)(4,5)(6,7)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,16.3,17.3,19.3,21.3,26.1,27.1/rA:47nClClFOO1ON1CCCCCC3C3C3CC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8s9;s8;s8;s9;s4s5s10;s1s2s13;s4;s16;s7s16;s17;s17;s6s19;s20;s3s21s22;s6;s24;s24;s25;s26;s27s28;s9;s10;s11;s11;s11;s12;s12;s12;s13;s16;s19;s20;s22;s25;s26;s27;s28;s29;/rC:-2.9707,3.1136,-2.4797;-5.4255,4.2136,-1.4368;4.2934,-1.7628,2.7719;-.0602,.5458,-.9844;.815,2.5517,-.5161;2.2102,-3.2085,1.9866;.7336,-1.7257,-3.2746;-1.5188,2.6132,1.5783;-1.8606,3.4513,.3914;-1.4133,2.0279,.1768;-2.6402,2.054,2.4207;-.2801,2.9424,2.3743;-3.2554,3.8375,.0841;-.1064,1.7832,-.4588;-3.8078,3.7349,-1.1175;1.2021,.1237,-1.4895;2.07,-.4018,-.3747;.9171,-.9095,-2.4876;1.7306,-1.5959,.2523;3.1562,.3348,.07;2.4869,-2.0702,1.3108;3.9103,-.1249,1.1398;3.5738,-1.315,1.7465;1.6839,-4.283,1.3182;.6581,-4.9757,1.9412;2.1793,-4.7009,.09;.1234,-6.098,1.3269;1.6263,-5.8167,-.5182;.599,-6.5193,.0945;-1.1151,4.1967,.1245;-2.1803,1.3055,-.0768;-3.5228,1.803,1.8318;-2.3153,1.1476,2.9333;-2.9426,2.7736,3.184;-.5356,3.6398,3.174;.132,2.0455,2.8398;.5031,3.3991,1.775;-3.861,4.2582,.8784;1.7089,.9486,-1.9996;.8783,-2.1702,-.0916;3.4108,1.2732,-.4027;4.7618,.4342,1.5031;.2892,-4.6374,2.9005;2.9859,-4.1641,-.3926;-.6761,-6.6401,1.814;2.0071,-6.138,-1.4783;.1733,-7.3893,-.3863; 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 4 416.1447031999997 AuxInfo=1/0/N:11,12,29,27,28,25,26,20,22,19,13,18,17,24,9,23,21,16,15,10,14,8,1,2,3,7,5,6,4/E:(1,2)(4,5)(6,7)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,16.3,17.3,19.3,21.3,26.1,27.1/rA:47nClClFOO1ON1CCCCCC3C3C3CC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8s9;s8;s8;s9;s4s5s10;s1s2s13;s4;s16;s7s16;s17;s17;s6s19;s20;s3s21s22;s6;s24;s24;s25;s26;s27s28;s9;s10;s11;s11;s11;s12;s12;s12;s13;s16;s19;s20;s22;s25;s26;s27;s28;s29;/rC:-2.9707,3.1136,-2.4797;-5.4255,4.2136,-1.4368;4.2934,-1.7628,2.7719;-.0602,.5458,-.9844;.815,2.5517,-.5161;2.2102,-3.2085,1.9866;.7336,-1.7257,-3.2746;-1.5188,2.6132,1.5783;-1.8606,3.4513,.3914;-1.4133,2.0279,.1768;-2.6402,2.054,2.4207;-.2801,2.9424,2.3743;-3.2554,3.8375,.0841;-.1064,1.7832,-.4588;-3.8078,3.7349,-1.1175;1.2021,.1237,-1.4895;2.07,-.4018,-.3747;.9171,-.9095,-2.4876;1.7306,-1.5959,.2523;3.1562,.3348,.07;2.4869,-2.0702,1.3108;3.9103,-.1249,1.1398;3.5738,-1.315,1.7465;1.6839,-4.283,1.3182;.6581,-4.9757,1.9412;2.1793,-4.7009,.09;.1234,-6.098,1.3269;1.6263,-5.8167,-.5182;.599,-6.5193,.0945;-1.1151,4.1967,.1245;-2.1803,1.3055,-.0768;-3.5228,1.803,1.8318;-2.3153,1.1476,2.9333;-2.9426,2.7736,3.184;-.5356,3.6398,3.174;.132,2.0455,2.8398;.5031,3.3991,1.775;-3.861,4.2582,.8784;1.7089,.9486,-1.9996;.8783,-2.1702,-.0916;3.4108,1.2732,-.4027;4.7618,.4342,1.5031;.2892,-4.6374,2.9005;2.9859,-4.1641,-.3926;-.6761,-6.6401,1.814;2.0071,-6.138,-1.4783;.1733,-7.3893,-.3863; 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13.7044 13.8053 13.8594 13.9203 14.0501 14.0957 14.1350 14.2215 14.3323 14.3600 14.5069 14.5838 14.6711 14.7701 14.8832 14.9528 14.9907 15.1130 15.1859 15.2811 15.3904 15.4905 15.5894 15.6867 15.7260 15.7919 15.9191 16.0582 16.1357 16.2518 16.2926 16.3405 16.4258 16.5005 16.7529 16.8983 16.9459 17.1511 17.3146 17.3879 17.5356 17.6570 17.7460 17.9041 17.9896 18.0233 18.3684 18.7160 18.7901 18.9726 19.0475 19.1758 19.5071 19.5533 19.5807 19.8501 19.8597 19.9961 20.0656 20.2334 20.2909 20.3595 20.4304 20.5601 20.6265 20.9120 20.9909 21.0983 21.2667 21.2935 21.4372 21.5433 21.5825 21.7947 21.8872 22.0383 22.1732 22.3395 22.5952 22.7120 22.8984 23.0586 23.0848 23.1567 23.1973 23.3186 23.3840 23.6220 23.7615 23.8887 23.9594 24.0831 24.3885 24.4885 24.7612 24.8081 25.1252 25.1973 25.3882 25.5692 25.6744 25.7488 25.9423 26.3511 26.4107 26.5658 26.6780 26.7569 26.9970 27.0501 27.1812 27.2274 27.3425 27.4638 27.5352 27.8196 28.0971 28.1452 28.2673 28.3108 28.4111 28.7259 28.8444 28.9062 29.0868 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68.4397 68.6589 68.8752 69.0360 69.2017 69.2764 69.7901 70.2841 70.6561 70.8343 71.1068 71.2156 71.5541 71.7160 72.0049 72.1626 72.3015 72.5657 72.8612 73.0032 73.3762 73.5665 73.8193 74.0834 74.3527 74.6317 74.7071 74.9696 75.1169 75.2548 75.4125 75.6653 75.8510 76.2102 76.4148 76.5649 76.7263 76.8525 76.9862 77.0607 77.1989 77.4194 77.6066 77.6695 77.8777 77.9751 78.1997 78.2990 78.3722 78.6245 78.8074 78.8443 79.0277 79.0640 79.1578 79.2457 79.2670 79.4295 79.7174 79.7754 79.8888 80.2682 80.4029 80.4767 80.5985 80.8280 80.8772 81.1957 81.3883 81.4572 81.5194 81.6490 81.7429 81.7890 81.8579 82.1164 82.2904 82.3826 82.4730 82.5834 82.8110 82.8963 82.9458 83.1847 83.2901 83.5371 83.6608 83.8072 83.9258 84.0305 84.1058 84.2054 84.6428 84.7362 84.8522 84.9585 84.9688 85.2583 85.3039 85.3616 85.4588 85.5897 85.6298 85.7446 85.7985 85.8881 86.1265 86.2628 86.3969 86.6122 86.6370 86.9074 87.0178 87.3011 87.5074 87.5528 87.8761 87.9419 88.0646 88.1549 88.3767 88.5205 88.5388 88.7321 88.7754 88.8195 88.9500 89.0846 89.1138 89.2011 89.2617 89.3318 89.5218 89.6549 89.8398 89.9541 90.2670 90.2944 90.4186 90.4942 90.6378 90.7924 90.9376 91.2016 91.3825 91.5267 91.5409 91.6644 91.8394 91.9097 92.0103 92.2350 92.2976 92.5100 92.6963 92.7813 92.9031 92.9805 93.0437 93.1279 93.3313 93.4278 93.4723 93.6504 93.6973 93.8487 93.9261 94.1911 94.3181 94.4334 94.5914 94.6323 94.9671 95.0995 95.1218 95.2265 95.3491 95.6206 95.8030 95.8950 95.9391 96.0438 96.3384 96.4136 96.4776 96.6496 96.7930 96.9210 97.0345 97.1261 97.3235 97.4063 97.5618 97.7251 97.7654 97.9330 98.0256 98.3360 98.4186 98.5462 98.6573 98.8522 98.9495 99.0776 99.1698 99.4363 99.7103 99.8120 100.0177 100.1029 100.3217 100.5091 100.6740 100.7523 100.9352 101.1569 101.5059 101.6605 101.8159 102.2350 102.3063 102.4592 102.6465 103.0051 103.3523 103.4059 103.7216 103.7337 104.0320 104.1621 104.3985 104.6127 104.7394 104.7825 104.9529 105.1552 105.2851 105.3479 105.4796 105.6523 105.7108 105.7740 106.0474 106.1081 106.2295 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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 Cl Cl F O O O N C 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 -0.028804 -0.038797 -0.182551 -0.258626 -0.383927 -0.289384 -0.001228 0.108929 -0.007438 -0.162075 -0.268330 -0.250946 -0.252238 0.378074 0.094161 0.337290 -0.008858 -0.270337 -0.171966 -0.117403 0.152453 -0.148546 0.188942 0.239629 -0.206906 -0.158655 -0.090773 -0.103590 -0.141017 0.108763 0.108907 0.088624 0.097651 0.093670 0.087573 0.090931 0.101866 0.119660 0.121310 0.134161 0.121005 0.127978 0.125531 0.132841 0.126330 0.129309 0.126804 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 Cl Cl F O O O N C 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 17.0288 17.0388 9.1826 8.2586 8.3839 8.2894 7.0012 5.8911 6.0074 6.1621 6.2683 6.2509 6.2522 5.6219 5.9058 5.6627 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4.2056 3.8307 3.6898 4.0315 3.9618 3.9260 3.7831 3.9190 4.0998 3.8017 4.0409 3.9472 3.9348 3.9548 3.9648 1.0256 1.0240 1.0009 1.0060 1.0017 1.0034 1.0015 1.0199 1.0172 1.0191 1.0149 1.0193 1.0066 1.0130 1.0024 0.9988 0.9999 1.0002 1.3039 1.2668 1.1208 2.1315 2.1176 2.1200 3.1165 3.7342 3.8333 3.8892 3.9139 3.8997 3.9098 4.1691 4.2056 3.8307 3.6898 4.0315 3.9618 3.9260 3.7831 3.9190 4.0998 3.8017 4.0409 3.9472 3.9348 3.9548 3.9648 1.0256 1.0240 1.0009 1.0060 1.0017 1.0034 1.0015 1.0199 1.0172 1.0191 1.0149 1.0193 1.0066 1.0130 1.0024 0.9988 0.9999 1.0002 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 1.2085 1.1502 1.1048 1.1364 0.8715 1.9296 1.0383 0.9340 3.0579 0.9564 0.8446 0.9311 0.9608 0.9257 0.9718 0.9946 1.0133 1.0247 0.9885 0.9897 0.9960 0.9901 0.9919 0.9825 1.8702 0.9758 0.9174 0.9233 0.9968 1.3753 1.3809 1.3812 0.9394 1.4037 0.9639 1.3601 1.4643 0.9776 1.4237 1.3692 1.4399 0.9711 1.4382 0.9644 1.4281 0.9739 1.4336 0.9697 0.9759 0 14 1 14 2 22 3 13 3 15 4 13 5 20 5 23 6 17 7 8 7 9 7 10 7 11 8 9 8 12 8 29 9 13 9 30 10 31 10 32 10 33 11 34 11 35 11 36 12 14 12 37 15 16 15 17 15 38 16 18 16 19 18 20 18 39 19 21 19 40 20 22 21 22 21 41 23 24 23 25 24 26 24 42 25 27 25 43 26 28 26 44 27 28 27 45 28 46 -0.024823383 -2149.937388782666 7.86231 -8.10492 -0.24262 -12.04766 12.54953 0.50187 19.30285 -18.09231 1.21055 1.33273 3.38752