Orca 5.0.2 RELEASE 1 2 3 4 5 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 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 32 Cl O O N N N N 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 1 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 255.59629999999987 AuxInfo=1/0/N:12,17,9,13,16,14,8,15,11,18,10,1,5,6,4,7,2,3/E:(17,18)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.2,17.1,18.1/rA:33nClO1O1NNN2NCCC3C3CC3C3C3C3CC3HHHHHHHHHHHHHHH/rB:;;;;;s2s3;s4;s4;s4s5;s8;s9;s11;s6s11;s7s10;s13;s5;s1s6s16;s8;s8;s9;s9;s12;s12;s12;s5;s13;s14;s15;s16;s17;s17;s17;/rC:4.6506,-.6329,-.6895;-2.2494,3.6042,.7091;-1.572,2.8193,-1.1704;-1.7925,-.9995,.5522;-1.2624,.1721,-1.3992;2.4296,-1.8729,-.16;-1.9394,2.6747,-.0056;-.797,-1.1433,1.6099;-3.1439,-1.3297,.9921;-1.6827,.2332,-.141;.5966,-.962,1.0841;-4.143,-1.3326,-.1485;1.3071,.2203,1.2524;1.22,-1.9754,.3692;-2.0047,1.3852,.5344;2.5732,.3426,.7105;-.9053,-1.0089,-2.1418;3.0755,-.7454,.0103;-.9077,-2.1516,2.0169;-.9706,-.4489,2.4444;-3.0929,-2.3302,1.4286;-3.4949,-.6611,1.7915;-4.2708,-.3417,-.5837;-3.8366,-2.019,-.9378;-5.1178,-1.6545,.2163;-1.174,1.0759,-1.8479;.8706,1.0475,1.7981;.7126,-2.9222,.2112;-2.347,1.3482,1.5554;3.1507,1.2488,.8204;-1.4197,-1.0093,-3.1028;-1.1919,-1.8974,-1.5903;.1694,-1.0461,-2.3275; 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 1049 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 142 Dim 779 ENuc 1486.4073243741 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 2.327e-05 Time for diagonalization 0.235 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.123 sec Total time needed 0.361 sec 17 8 8 7 7 7 7 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 1 255.59629999999987 AuxInfo=1/0/N:12,17,9,13,16,14,8,15,11,18,10,1,5,6,4,7,2,3/E:(17,18)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.2,17.1,18.1/rA:33nClO1O1NNN2NCCC3C3CC3C3C3C3CC3HHHHHHHHHHHHHHH/rB:;;;;;s2s3;s4;s4;s4s5;s8;s9;s11;s6s11;s7s10;s13;s5;s1s6s16;s8;s8;s9;s9;s12;s12;s12;s5;s13;s14;s15;s16;s17;s17;s17;/rC:4.6506,-.6329,-.6895;-2.2494,3.6042,.7091;-1.572,2.8193,-1.1704;-1.7925,-.9995,.5522;-1.2624,.1721,-1.3992;2.4296,-1.8729,-.1599;-1.9394,2.6747,-.0056;-.797,-1.1433,1.6099;-3.1439,-1.3297,.9921;-1.6827,.2332,-.141;.5966,-.962,1.0841;-4.143,-1.3326,-.1485;1.3071,.2203,1.2524;1.22,-1.9754,.3692;-2.0047,1.3852,.5344;2.5732,.3426,.7105;-.9053,-1.0089,-2.1418;3.0755,-.7454,.0103;-.9077,-2.1516,2.0169;-.9706,-.4489,2.4444;-3.0929,-2.3302,1.4286;-3.4949,-.6611,1.7915;-4.2708,-.3417,-.5837;-3.8366,-2.019,-.9378;-5.1178,-1.6545,.2163;-1.174,1.0759,-1.8479;.8706,1.0475,1.7981;.7126,-2.9222,.2112;-2.347,1.3482,1.5554;3.1506,1.2488,.8204;-1.4197,-1.0093,-3.1028;-1.1919,-1.8974,-1.5903;.1694,-1.0461,-2.3275; 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 4 255.59629999999987 AuxInfo=1/0/N:12,17,9,13,16,14,8,15,11,18,10,1,5,6,4,7,2,3/E:(17,18)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.2,17.1,18.1/rA:33nClO1O1NNN2NCCC3C3CC3C3C3C3CC3HHHHHHHHHHHHHHH/rB:;;;;;s2s3;s4;s4;s4s5;s8;s9;s11;s6s11;s7s10;s13;s5;s1s6s16;s8;s8;s9;s9;s12;s12;s12;s5;s13;s14;s15;s16;s17;s17;s17;/rC:4.6506,-.6329,-.6895;-2.2494,3.6042,.7091;-1.572,2.8193,-1.1704;-1.7925,-.9995,.5522;-1.2624,.1721,-1.3992;2.4296,-1.8729,-.16;-1.9394,2.6747,-.0056;-.797,-1.1433,1.6099;-3.1439,-1.3297,.9921;-1.6827,.2332,-.141;.5966,-.962,1.0841;-4.143,-1.3326,-.1485;1.3071,.2203,1.2524;1.22,-1.9754,.3692;-2.0047,1.3852,.5344;2.5732,.3426,.7105;-.9053,-1.0089,-2.1418;3.0755,-.7454,.0103;-.9077,-2.1516,2.0169;-.9706,-.4489,2.4444;-3.0929,-2.3302,1.4286;-3.4949,-.6611,1.7915;-4.2708,-.3417,-.5837;-3.8366,-2.019,-.9378;-5.1178,-1.6545,.2163;-1.174,1.0759,-1.8479;.8706,1.0475,1.7981;.7126,-2.9222,.2112;-2.347,1.3482,1.5554;3.1507,1.2488,.8204;-1.4197,-1.0093,-3.1028;-1.1919,-1.8974,-1.5903;.1694,-1.0461,-2.3275; 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16.8346 17.0021 17.0442 17.1789 17.2512 17.4282 17.5618 17.8991 18.0357 18.0700 18.1309 18.2104 18.6862 18.7482 18.9327 19.3127 19.3299 19.6339 19.8993 20.1031 20.3038 20.5756 20.7600 20.9995 21.1156 21.3798 21.6188 21.7477 21.9556 22.2019 22.4170 22.6039 22.8466 23.0078 23.0739 23.4028 23.6288 23.7055 23.9137 24.0456 24.3888 24.7018 24.9155 25.0270 25.2975 25.6471 25.7653 26.0537 26.1311 26.2510 26.7862 27.0721 27.1865 27.5333 27.7731 27.8727 28.2654 28.3074 28.8028 28.9012 28.9843 29.2113 29.4424 29.7066 30.0021 30.2283 30.5874 30.8034 30.8776 31.0725 31.5128 31.5916 31.6939 31.9950 32.0296 32.1924 32.5285 32.6342 32.8180 33.1373 33.4495 33.6370 33.9173 34.0938 34.2958 34.8117 34.8621 34.9369 35.0950 35.2589 35.3803 35.6289 35.8668 36.0437 36.1167 36.3852 36.6283 36.9845 37.1949 37.2474 37.6403 37.8226 38.1570 38.4349 38.6717 39.0197 39.1966 39.2597 39.6740 39.8146 39.9227 40.1779 40.4978 40.6779 40.8241 41.0297 41.2473 41.2997 41.5743 41.6630 41.9099 42.1081 42.2070 42.3717 42.4741 42.8348 42.9312 42.9825 43.1424 43.4035 43.6840 43.9952 44.1184 44.2797 44.6339 44.7744 44.8499 45.0334 45.4205 45.4452 45.8835 45.9572 46.3522 46.5549 46.7459 47.1749 47.3801 47.5461 48.0926 48.2022 48.4281 48.6605 48.9453 49.2072 49.6558 49.8275 50.0154 50.1763 50.4425 50.6403 50.8937 51.0758 51.2763 51.7321 51.8500 52.0091 52.1123 52.4627 52.7724 53.0697 53.3089 53.6154 54.1126 54.2181 54.6314 54.8392 55.2858 55.3982 56.0340 56.1986 56.4609 56.9661 57.6023 57.8324 58.0051 58.2179 58.4922 58.6578 58.9515 59.4093 59.4882 59.6519 59.9130 60.0973 60.2359 60.4477 60.7743 61.0278 61.5585 61.8300 62.1148 62.3419 62.4886 62.8844 63.2460 63.4800 63.8901 64.0261 64.1857 64.6931 64.8074 65.0293 65.3738 65.4760 66.0447 66.1223 66.5294 67.1253 67.6080 67.7404 68.2987 68.6538 69.1158 69.8612 70.0900 70.6035 70.8175 71.1954 71.5986 71.8767 71.9904 72.2760 72.9613 73.1905 73.5685 73.8494 74.1391 74.5071 74.8304 74.9615 75.4206 75.7844 75.9290 76.4244 76.6591 76.7783 76.9565 77.3016 77.4942 77.7288 77.9717 78.1525 78.3738 78.4902 78.7239 78.8335 79.1427 79.5960 79.6518 79.7878 80.0512 80.3091 80.4808 80.9196 81.0358 81.2017 81.4498 81.6016 81.7732 82.2102 82.3352 82.4222 82.7816 82.8988 83.1002 83.4063 83.5342 83.8045 84.1767 84.3998 84.4814 84.7829 84.8588 85.1939 85.2779 85.4356 85.7697 85.9827 86.2786 86.3965 86.5748 86.7449 86.9487 87.0658 87.3451 87.6692 87.6893 87.8356 88.1589 88.2951 88.4628 88.9037 88.9737 89.1472 89.2803 89.4903 89.7435 89.9182 90.1453 90.4625 90.5942 90.8477 91.0416 91.3751 91.5172 91.8367 91.8715 92.0838 92.3672 92.5781 92.6346 92.9142 93.4302 93.6473 93.8441 93.9928 94.1096 94.5618 94.6843 94.9796 95.1793 95.4834 95.6405 95.7982 96.0843 96.1593 96.3871 96.5990 96.9452 97.1143 97.3398 97.5575 97.6891 97.9581 98.4093 98.5607 98.9421 99.0542 99.1177 99.3139 99.7891 100.0104 100.0859 100.4344 100.5727 100.6941 101.1031 101.2553 101.5173 102.1272 102.4114 102.6024 102.9251 103.2500 103.3643 103.6114 103.7557 104.0305 104.3624 104.7092 105.2016 105.3353 105.6573 105.7694 106.2290 106.4047 106.5731 106.8096 107.1033 107.2715 107.4799 107.9288 108.0534 108.1661 108.2987 108.9033 109.0055 109.3432 109.5741 109.8559 109.9463 110.0429 110.3347 110.6912 110.8610 111.1855 111.5712 111.6284 111.9020 112.1972 112.2579 112.4697 112.7352 112.9078 113.0285 113.2869 113.7401 114.0754 114.3115 114.4269 114.5592 114.6448 115.0029 115.1228 115.3832 115.6160 115.6399 115.8986 116.1755 116.4432 116.6547 116.8299 117.2111 117.3071 117.5543 117.6937 117.9137 118.0136 118.3780 118.6310 118.7820 119.0448 119.6361 119.8639 120.1603 120.7982 121.1459 121.2470 121.6534 121.8990 122.2015 122.5429 122.5923 122.9769 123.1835 123.3145 123.8465 124.2187 124.4661 124.6618 125.5759 125.7503 126.2841 126.6378 126.8917 127.1451 127.7146 128.0263 128.1838 128.8807 129.4766 129.5676 130.2861 130.3195 130.4616 131.0258 131.3187 131.5942 131.9486 132.1745 132.7058 132.9270 133.0862 133.3564 133.8236 133.9563 134.1751 134.3594 134.8952 135.4018 135.5431 135.7415 136.1401 136.5079 136.5748 136.8978 137.6194 137.6912 138.1087 138.4801 138.7717 139.3240 139.5630 139.8688 140.3002 140.6841 140.8821 141.1965 141.4455 141.9537 142.1984 142.2970 142.6080 142.7507 143.1432 143.3836 143.6576 143.7715 144.0577 144.2168 144.6519 144.9525 145.3047 145.6283 145.9391 146.2817 146.4014 146.9217 147.4007 147.4908 147.8821 148.1818 148.4201 148.4753 148.6214 148.8416 149.0822 149.2873 149.4724 149.7430 150.3861 150.6121 150.9304 151.3532 151.4558 152.1542 152.5944 152.7837 153.1992 153.3824 153.4567 153.8736 154.4860 154.6168 154.9723 155.4734 155.9144 156.4770 156.8333 157.0983 157.2865 158.0844 158.2339 158.3300 158.6794 158.9559 159.3052 159.9653 160.2428 160.8911 161.4286 162.4668 163.0020 163.2118 163.9895 165.8222 166.4349 167.2399 167.9866 169.4412 172.4286 173.4416 174.7921 175.2733 176.4999 177.0799 177.9523 178.4061 179.8261 184.0132 187.4685 188.9250 189.5769 190.4557 193.1335 199.0837 202.1886 205.8814 206.4058 209.3378 221.5627 222.6777 223.4143 226.5684 228.9012 294.8316 296.7707 312.0876 621.4491 628.6222 632.6752 634.0516 638.1570 639.8167 640.1150 642.2554 646.5756 648.3551 648.6525 708.8717 888.7717 889.0956 898.6464 906.9254 1203.1387 1205.4113 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 Cl O O N N N N 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 -0.060499 -0.373306 -0.419198 -0.116948 -0.077768 -0.257509 0.490020 -0.073161 -0.065378 0.024285 0.045082 -0.242976 -0.102729 -0.067107 -0.196027 -0.153709 -0.188427 0.180373 0.102144 0.106000 0.083675 0.080777 0.100105 0.079183 0.094613 0.178945 0.132778 0.113370 0.104795 0.129028 0.126933 0.100098 0.122539 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 Cl O O N N N N 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 17.0605 8.3733 8.4192 7.1169 7.0778 7.2575 6.5100 6.0732 6.0654 5.9757 5.9549 6.2430 6.1027 6.0671 6.1960 6.1537 6.1884 5.8196 0.8979 0.8940 0.9163 0.9192 0.8999 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