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 47 48 49 50 51 52 53 54 55 56 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 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 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 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 488.2089031999996 AuxInfo=1/0/N:11,12,35,33,34,31,32,19,20,25,22,23,28,24,13,21,17,18,26,30,9,15,29,27,16,10,14,8,2,1,3,7,5,6,4/E:(1,2)(4,5)(6,7)(8,9)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.3,18.3,19.3,20.3,22.3,23.3,24.3,27.3,32.1,33.1/rA:57nClClFOO1ON1CCCCCC3C3C3CC3C3C3C3C2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8s9;s8;s8;s9;s4s5s10;s1s13;s4;s15;s16;s17;s17;s7s16;s19;s20;s18;s18;s2s22s23;s6s24;s25;s3s27s28;s6;s30;s30;s31;s32;s33s34;s9;s10;s11;s11;s11;s12;s12;s12;s13;s16;s19;s20;s24;s22;s23;s25;s28;s31;s32;s33;s34;s35;/rC:2.2172,4.5587,1.4036;9.0049,3.1185,1.6419;-6.5207,-1.5968,-2.2494;-1.1994,-.6052,.8928;-1.7708,1.553,.7386;-4.5226,-3.3382,-2.2131;-2.0908,-3.0574,2.9224;.4864,1.5647,-1.4495;1.012,2.1442,-.1686;.3196,.7938,-.1559;1.4414,.964,-2.4544;-.6919,2.2484,-2.0979;2.4457,2.215,.1296;-.9857,.6712,.5224;3.0881,3.1982,.762;-2.4468,-.8833,1.5174;4.5424,3.2184,.9798;-3.5505,-1.0725,.5076;5.4013,2.7177,.0019;5.1011,3.7129,2.157;-2.2313,-2.1007,2.3029;6.7702,2.6779,.2006;6.4682,3.6801,2.3667;-3.5022,-2.1513,-.3692;-4.5895,-.1596,.4327;7.2986,3.1576,1.3878;-4.5073,-2.3375,-1.3039;-5.5964,-.3339,-.5053;-5.5518,-1.4163,-1.3555;-4.0149,-4.5692,-1.8911;-4.2769,-5.1826,-.6729;-3.2644,-5.2142,-2.8619;-3.7681,-6.4491,-.4309;-2.7732,-6.4861,-2.6104;-3.0162,-7.106,-1.3941;.4131,2.9525,.2347;.956,-.0781,-.0546;2.249,.3945,-1.9957;1.8921,1.7451,-3.0688;.9076,.2842,-3.1198;-1.3411,2.7477,-1.3837;-1.2956,1.5329,-2.659;-.3315,3.0003,-2.8019;3.0602,1.3774,-.1803;-2.7174,-.0808,2.2108;4.9994,2.3754,-.9428;4.4631,4.1218,2.9286;-2.6852,-2.8614,-.317;7.4224,2.2918,-.5703;6.8861,4.0591,3.2889;-4.6162,.694,1.0958;-6.4193,.3642,-.5761;-4.8708,-4.6839,.0823;-3.0765,-4.7223,-3.8071;-3.9671,-6.9243,.5203;-2.1905,-6.9901,-3.37;-2.6247,-8.0946,-1.1974; 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 1961 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 264 Dim 1415 ENuc 3621.6669479619 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 8.061e-06 Time for diagonalization 0.470 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.381 sec Total time needed 0.867 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 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 1 1 488.2089031999996 AuxInfo=1/0/N:11,12,35,33,34,31,32,19,20,25,22,23,28,24,13,21,17,18,26,30,9,15,29,27,16,10,14,8,2,1,3,7,5,6,4/E:(1,2)(4,5)(6,7)(8,9)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.3,18.3,19.3,20.3,22.3,23.3,24.3,27.3,32.1,33.1/rA:57nClClFOO1ON1CCCCCC3C3C3CC3C3C3C3C2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8s9;s8;s8;s9;s4s5s10;s1s13;s4;s15;s16;s17;s17;s7s16;s19;s20;s18;s18;s2s22s23;s6s24;s25;s3s27s28;s6;s30;s30;s31;s32;s33s34;s9;s10;s11;s11;s11;s12;s12;s12;s13;s16;s19;s20;s24;s22;s23;s25;s28;s31;s32;s33;s34;s35;/rC:2.2172,4.5587,1.4036;9.0049,3.1185,1.6419;-6.5207,-1.5968,-2.2494;-1.1994,-.6052,.8928;-1.7708,1.553,.7386;-4.5226,-3.3382,-2.2131;-2.0908,-3.0574,2.9224;.4864,1.5647,-1.4495;1.012,2.1442,-.1686;.3196,.7938,-.1559;1.4415,.964,-2.4544;-.6919,2.2484,-2.0979;2.4457,2.215,.1296;-.9857,.6712,.5224;3.0881,3.1982,.762;-2.4468,-.8833,1.5174;4.5424,3.2184,.9798;-3.5505,-1.0725,.5076;5.4013,2.7177,.0019;5.1011,3.7129,2.157;-2.2313,-2.1007,2.3029;6.7702,2.6779,.2006;6.4682,3.6801,2.3667;-3.5022,-2.1513,-.3692;-4.5895,-.1596,.4327;7.2986,3.1576,1.3878;-4.5073,-2.3375,-1.3039;-5.5964,-.3339,-.5053;-5.5518,-1.4163,-1.3555;-4.0149,-4.5692,-1.8911;-4.2769,-5.1826,-.6729;-3.2644,-5.2142,-2.8619;-3.7681,-6.4491,-.4309;-2.7732,-6.4861,-2.6104;-3.0162,-7.106,-1.3941;.4131,2.9525,.2347;.956,-.0781,-.0546;2.249,.3945,-1.9957;1.8921,1.7451,-3.0688;.9076,.2842,-3.1198;-1.3411,2.7477,-1.3837;-1.2956,1.5329,-2.659;-.3315,3.0003,-2.8019;3.0602,1.3774,-.1803;-2.7174,-.0808,2.2108;4.9994,2.3754,-.9428;4.4631,4.1218,2.9286;-2.6852,-2.8614,-.317;7.4224,2.2918,-.5703;6.8861,4.0591,3.2889;-4.6162,.694,1.0958;-6.4193,.3642,-.5761;-4.8708,-4.6839,.0823;-3.0765,-4.7223,-3.8071;-3.9671,-6.9243,.5203;-2.1905,-6.9901,-3.37;-2.6247,-8.0946,-1.1974; 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 4 488.2089031999996 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86.5915 86.8635 87.1387 87.2815 87.4228 87.5122 87.6122 87.8134 87.9671 88.0388 88.0889 88.2178 88.4029 88.4704 88.5063 88.5905 88.6696 88.7453 88.9219 88.9612 89.0619 89.1069 89.1670 89.2043 89.4066 89.4750 89.5653 89.5949 89.6795 89.7521 89.9154 90.0532 90.1060 90.3199 90.3536 90.4939 90.5660 90.8451 90.9056 91.0334 91.1554 91.3149 91.4303 91.5918 91.6796 91.7954 91.8300 91.8665 91.9862 92.1354 92.2310 92.2424 92.3692 92.4804 92.5988 92.7061 92.7996 92.8316 92.9583 92.9783 93.1371 93.2782 93.3321 93.4572 93.5527 93.5985 93.7091 93.7993 93.8617 93.9973 94.0466 94.1249 94.3285 94.4898 94.5056 94.5480 94.8126 94.8912 94.9690 95.1172 95.2682 95.3509 95.5445 95.7550 95.8798 96.0947 96.1505 96.1988 96.2594 96.4816 96.5672 96.6645 96.8087 96.9293 96.9579 97.1022 97.1831 97.3708 97.4794 97.5844 97.6635 97.7242 97.8311 97.9001 97.9878 98.1160 98.3008 98.4127 98.4650 98.6612 98.7547 98.8698 98.9008 99.0288 99.1834 99.3072 99.3623 99.5806 99.7027 99.8577 99.9872 100.1612 100.2716 100.5399 100.6899 100.7595 101.0762 101.1782 101.3383 101.5693 101.7173 101.9188 101.9585 102.1395 102.3525 102.4754 102.5945 102.8126 102.9456 103.0319 103.2823 103.4152 103.5595 103.7211 103.8796 104.0855 104.2757 104.3125 104.4478 104.5767 104.7206 104.9966 105.0809 105.1519 105.2388 105.3142 105.4476 105.5487 105.6156 105.7567 105.8775 105.9623 106.0340 106.1269 106.2146 106.3435 106.4330 106.5090 106.6244 106.6872 106.9302 107.1604 107.2552 107.3330 107.5006 107.6455 107.7130 107.8899 108.0223 108.2439 108.3176 108.4164 108.5711 108.6197 109.0584 109.1468 109.2336 109.2895 109.5094 109.5851 109.6207 109.7404 109.8192 109.9426 110.1352 110.3605 110.4845 110.6389 110.8008 110.8777 110.9382 111.0695 111.2267 111.4206 111.5588 111.7722 111.9441 112.1013 112.1548 112.2706 112.4908 112.5452 112.6576 112.9097 113.1371 113.2683 113.2980 113.3701 113.6435 113.7695 113.8236 114.0002 114.2350 114.3168 114.3862 114.4887 114.6035 114.8036 115.1208 115.1353 115.3900 115.5183 115.5762 115.6409 115.7908 115.9563 116.1315 116.2637 116.3242 116.4156 116.5397 116.8021 116.8399 116.9239 117.0032 117.1303 117.2239 117.3009 117.4351 117.5813 117.6905 117.8888 117.9224 118.0703 118.2081 118.2651 118.3539 118.4423 118.6110 118.6793 118.8512 118.9525 119.0065 119.2321 119.3666 119.6111 119.8558 119.8826 119.9295 120.0837 120.2680 120.3318 120.4164 120.6027 120.6764 120.7909 121.1435 121.2777 121.3447 121.6692 121.9334 122.0002 122.2179 122.4080 122.5294 122.8159 123.1121 123.4034 123.4783 123.6891 123.7502 123.8868 124.0396 124.5186 124.7000 125.0992 125.2972 125.4410 125.6100 125.9027 125.9505 126.0965 126.1775 126.6774 126.7980 126.9066 126.9992 127.2039 127.4979 127.7262 127.9260 128.0901 128.1357 128.2834 128.7107 128.7652 128.8234 128.9802 129.0809 129.2827 129.4932 129.7347 129.9262 130.2011 130.2289 130.3651 130.6456 130.7736 130.9540 131.0104 131.0532 131.3959 131.5389 131.5595 131.6799 131.7452 131.9134 132.0291 132.4159 132.4189 132.5971 132.7644 132.8835 132.9513 133.2519 133.7157 133.8112 134.1275 134.3188 134.7933 134.9698 134.9913 135.2452 135.5471 135.5705 136.0752 136.4693 137.1779 137.2738 137.5656 137.7044 137.7786 138.0613 138.2445 138.3030 138.5229 138.6313 138.9050 139.1097 139.2364 139.5441 139.6368 139.9475 140.0513 141.0495 141.1758 141.1907 141.4572 141.9259 142.1855 142.3967 142.8060 143.0874 143.1993 143.2962 143.4101 144.0224 144.0725 144.1366 144.1783 144.3297 144.9792 145.0809 145.2831 145.6157 145.8561 145.9270 146.0412 146.3371 146.4707 146.7647 147.1182 147.2630 147.4237 147.5568 147.7000 147.8483 147.9112 148.2113 148.6083 148.7218 149.0853 149.2835 149.4764 149.7534 149.9810 150.0534 150.2066 150.4282 150.5680 151.0025 151.5244 151.6952 151.7822 152.2634 152.4486 152.6489 153.1450 153.6475 153.7852 154.6683 154.7406 154.8714 155.2018 155.4637 156.5775 156.7783 156.8164 157.0638 157.0850 157.2885 157.3859 157.5851 158.1387 158.3134 158.7555 159.0389 159.2696 159.4878 159.6521 160.0266 160.3924 161.1009 161.3649 161.6364 161.9331 162.1025 162.2438 162.3057 162.8362 164.6958 165.2010 165.9597 167.9790 168.2004 169.5695 170.8207 170.9010 172.3445 172.5246 172.8410 173.7128 175.7216 176.1495 178.5729 178.7219 179.0414 180.2383 182.3201 182.5933 185.9127 186.1685 186.6559 188.7888 189.1107 189.3083 190.1035 190.9546 192.3739 192.7882 193.3914 195.2386 196.0540 196.4591 198.7932 200.2484 201.8485 204.8054 205.7778 206.4549 206.6510 213.0858 221.5653 222.5534 222.9343 223.4219 223.9118 224.3614 227.2163 227.5946 228.9868 229.6331 229.7871 235.9513 241.1663 247.8609 249.0476 294.8694 295.4194 297.4248 298.8878 312.5516 312.6715 613.4619 617.8556 618.1289 619.2694 625.4511 625.9170 628.9730 629.8888 631.2890 631.9451 632.7143 633.3823 634.1125 634.9273 635.1250 635.5788 636.5252 636.5950 636.7473 637.6991 641.2444 642.0584 643.3195 647.2291 650.2271 654.8652 655.4687 657.9454 707.8722 713.5442 876.9390 1200.5125 1212.9880 1214.7368 1563.1614 0.0000000 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 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 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 H H -0.086563 -0.071652 -0.182350 -0.264243 -0.378587 -0.288463 -0.001928 0.069159 0.029815 -0.092364 -0.256941 -0.249102 -0.157342 0.354706 0.043848 0.332351 0.094446 -0.010040 -0.202364 -0.143719 -0.267023 -0.124824 -0.139086 -0.179180 -0.105213 0.089246 0.158270 -0.151426 0.190715 0.248008 -0.166335 -0.212107 -0.104885 -0.089939 -0.144020 0.090983 0.084137 0.071985 0.099070 0.097647 0.102376 0.089476 0.089499 0.096820 0.121028 0.125822 0.121866 0.134095 0.120870 0.121520 0.118035 0.127001 0.135144 0.126744 0.130786 0.126504 0.127727 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 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 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 H H 17.0866 17.0717 9.1823 8.2642 8.3786 8.2885 7.0019 5.9308 5.9702 6.0924 6.2569 6.2491 6.1573 5.6453 5.9562 5.6676 5.9056 6.0100 6.2024 6.1437 6.2670 6.1248 6.1391 6.1792 6.1052 5.9108 5.8417 6.1514 5.8093 5.7520 6.1663 6.2121 6.1049 6.0899 6.1440 0.9090 0.9159 0.9280 0.9009 0.9024 0.8976 0.9105 0.9105 0.9032 0.8790 0.8742 0.8781 0.8659 0.8791 0.8785 0.8820 0.8730 0.8649 0.8733 0.8692 0.8735 0.8723 17.0000 17.0000 9.0000 8.0000 8.0000 8.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.0866 -0.0717 -0.1823 -0.2642 -0.3786 -0.2885 -0.0019 0.0692 0.0298 -0.0924 -0.2569 -0.2491 -0.1573 0.3547 0.0438 0.3324 0.0944 -0.0100 -0.2024 -0.1437 -0.2670 -0.1248 -0.1391 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11 41 11 42 12 14 12 43 14 16 15 17 15 20 15 44 16 18 16 19 17 23 17 24 18 21 18 45 19 22 19 46 21 25 21 48 22 25 22 49 23 26 23 47 24 27 24 50 26 28 27 28 27 51 29 30 29 31 30 32 30 52 31 33 31 53 32 34 32 54 33 34 33 55 34 56 -0.028659462 -2381.014200414887 -11.75354 11.95161 0.19807 -15.10767 15.23707 0.12939 -16.82818 15.83692 -0.99126 1.01910 2.59035