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 Cl F F F O O O O O O N N 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 2 2 2 3 3 3 3 3 3 4 4 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 6 456.67200959999974 AuxInfo=1/0/N:32,17,18,27,31,24,28,30,20,22,14,19,26,15,21,25,23,16,13,29,1,2,3,4,12,11,8,10,9,7,6,5/E:(2,3)(22,23,24)/CRV:1.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,27.1,28.1,29.1,30.1/rA:50nClFFFOOO1O1O1O1NNCC3C3C3CCC3C3C3C3C3C3C3C3CC3CCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s5;s11;s12;s7s11s12;s13;s13;;s14s19;s8s11;s15s21;s6s9s13;s14;s5s10s19;s1s19;s12;s24s26;s2s3s4s15;s6;s30;s31;s17;s17;s17;s18;s18;s18;s20;s22;s24;s27;s27;s27;s28;s30;s30;s31;s32;s32;/rC:3.4061,-3.5969,.4874;-5.2936,2.4847,-.6985;-5.8544,1.044,-2.183;-6.3605,.6943,-.1303;3.1498,.2952,-1.0539;2.8964,2.0797,.8068;-1.8571,-.3213,1.8473;-1.6668,-1.3649,-2.5604;5.0788,2.584,.7846;3.9995,-.6287,.8043;-1.7392,-.8112,-.3575;-3.542,.432,.5171;4.1254,1.3501,-1.0633;-.4919,-1.4742,-.1399;-4.0972,.4572,-.741;-2.3433,-.2406,.7489;3.635,2.3306,-2.125;5.5118,.8323,-1.4123;1.9097,-1.389,-.0329;.6861,-.763,-.242;-2.2497,-.8187,-1.6605;-3.5129,-.1224,-1.7978;4.1208,2.0624,.2937;-.4679,-2.8278,.1424;3.1465,-.5599,-.0343;1.9263,-2.7498,.2606;-4.1873,1.0091,1.6966;.742,-3.468,.3342;-5.4152,1.1767,-.9383;2.7482,2.4484,2.1853;1.377,2.0181,2.5851;1.1419,.9548,3.3402;4.3063,3.1867,-2.1791;3.6227,1.8492,-3.1029;2.6307,2.6929,-1.9085;5.4731,.2978,-2.3618;6.2017,1.6666,-1.524;5.9122,.1681,-.6512;.6587,.2949,-.4629;-3.9507,-.096,-2.7819;-1.3913,-3.3871,.2084;-4.5585,2.0071,1.4905;-5.0002,.3794,2.0529;-3.4463,1.0834,2.4828;.7706,-4.5278,.5432;2.8907,3.5262,2.2956;3.5088,1.9442,2.7848;.5461,2.5962,2.1943;.1362,.6353,3.5724;1.9498,.3449,3.7257; 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 1768 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 244 Dim 1255 ENuc 3605.3378990077 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 5.764e-06 Time for diagonalization 0.550 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.268 sec Total time needed 0.826 sec 17 9 9 9 8 8 8 8 8 8 7 7 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 1 456.67200959999974 AuxInfo=1/0/N:32,17,18,27,31,24,28,30,20,22,14,19,26,15,21,25,23,16,13,29,1,2,3,4,12,11,8,10,9,7,6,5/E:(2,3)(22,23,24)/CRV:1.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,27.1,28.1,29.1,30.1/rA:50nClFFFOOO1O1O1O1NNCC3C3C3CCC3C3C3C3C3C3C3C3CC3CCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s5;s11;s12;s7s11s12;s13;s13;;s14s19;s8s11;s15s21;s6s9s13;s14;s5s10s19;s1s19;s12;s24s26;s2s3s4s15;s6;s30;s31;s17;s17;s17;s18;s18;s18;s20;s22;s24;s27;s27;s27;s28;s30;s30;s31;s32;s32;/rC:3.4061,-3.5969,.4874;-5.2936,2.4847,-.6985;-5.8544,1.044,-2.183;-6.3605,.6943,-.1303;3.1498,.2952,-1.0539;2.8964,2.0797,.8068;-1.8571,-.3213,1.8473;-1.6668,-1.3649,-2.5604;5.0788,2.584,.7846;3.9995,-.6287,.8043;-1.7392,-.8112,-.3575;-3.542,.432,.5171;4.1254,1.3501,-1.0633;-.4919,-1.4742,-.1399;-4.0972,.4572,-.741;-2.3433,-.2406,.7489;3.635,2.3306,-2.125;5.5118,.8323,-1.4123;1.9097,-1.389,-.0329;.6861,-.763,-.242;-2.2497,-.8187,-1.6605;-3.5129,-.1224,-1.7978;4.1208,2.0624,.2937;-.4679,-2.8278,.1424;3.1465,-.5599,-.0343;1.9263,-2.7498,.2606;-4.1873,1.0091,1.6966;.742,-3.468,.3342;-5.4152,1.1767,-.9383;2.7482,2.4484,2.1853;1.377,2.0181,2.5851;1.1419,.9548,3.3402;4.3063,3.1867,-2.1791;3.6227,1.8492,-3.1029;2.6307,2.6929,-1.9085;5.4731,.2978,-2.3618;6.2017,1.6666,-1.524;5.9122,.1681,-.6512;.6587,.2949,-.4629;-3.9507,-.096,-2.7819;-1.3913,-3.3871,.2084;-4.5585,2.0071,1.4905;-5.0002,.3794,2.0529;-3.4463,1.0834,2.4828;.7706,-4.5278,.5432;2.8907,3.5262,2.2956;3.5088,1.9442,2.7848;.5461,2.5962,2.1943;.1362,.6353,3.5724;1.9498,.3449,3.7257; 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 4 456.67200959999974 AuxInfo=1/0/N:32,17,18,27,31,24,28,30,20,22,14,19,26,15,21,25,23,16,13,29,1,2,3,4,12,11,8,10,9,7,6,5/E:(2,3)(22,23,24)/CRV:1.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,27.1,28.1,29.1,30.1/rA:50nClFFFOOO1O1O1O1NNCC3C3C3CCC3C3C3C3C3C3C3C3CC3CCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s5;s11;s12;s7s11s12;s13;s13;;s14s19;s8s11;s15s21;s6s9s13;s14;s5s10s19;s1s19;s12;s24s26;s2s3s4s15;s6;s30;s31;s17;s17;s17;s18;s18;s18;s20;s22;s24;s27;s27;s27;s28;s30;s30;s31;s32;s32;/rC:3.4061,-3.5969,.4874;-5.2936,2.4847,-.6985;-5.8544,1.044,-2.183;-6.3605,.6943,-.1303;3.1498,.2952,-1.0539;2.8964,2.0797,.8068;-1.8571,-.3213,1.8473;-1.6668,-1.3649,-2.5604;5.0788,2.584,.7846;3.9995,-.6287,.8043;-1.7392,-.8112,-.3575;-3.542,.432,.5171;4.1254,1.3501,-1.0633;-.4919,-1.4742,-.1399;-4.0972,.4572,-.741;-2.3433,-.2406,.7489;3.635,2.3306,-2.125;5.5118,.8323,-1.4123;1.9097,-1.389,-.0329;.6861,-.763,-.242;-2.2497,-.8187,-1.6605;-3.5129,-.1224,-1.7978;4.1208,2.0624,.2937;-.4679,-2.8278,.1424;3.1465,-.5599,-.0343;1.9263,-2.7498,.2606;-4.1873,1.0091,1.6966;.742,-3.468,.3342;-5.4152,1.1767,-.9383;2.7482,2.4484,2.1853;1.377,2.0181,2.5851;1.1419,.9548,3.3402;4.3063,3.1867,-2.1791;3.6227,1.8492,-3.1029;2.6307,2.6929,-1.9085;5.4731,.2978,-2.3618;6.2017,1.6666,-1.524;5.9122,.1681,-.6512;.6587,.2949,-.4629;-3.9507,-.096,-2.7819;-1.3913,-3.3871,.2084;-4.5585,2.0071,1.4905;-5.0002,.3794,2.0529;-3.4463,1.0834,2.4828;.7706,-4.5278,.5432;2.8907,3.5262,2.2956;3.5088,1.9442,2.7848;.5461,2.5962,2.1943;.1362,.6353,3.5724;1.9498,.3449,3.7257; 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65.8336 65.9265 66.1261 66.2126 66.2816 66.3536 66.5731 66.6757 66.8770 67.0195 67.2145 67.5019 67.5586 67.7486 67.8208 68.0229 68.3197 68.4561 68.7913 69.0278 69.4746 69.9341 70.1575 70.4158 70.8788 71.2737 71.3251 71.5519 71.6322 71.7908 71.9130 72.2107 72.3278 72.7717 73.0491 73.1780 73.2275 73.4027 73.6903 73.7643 74.1581 74.2040 74.4227 74.8452 75.0248 75.1983 75.5063 75.7285 75.8214 76.1315 76.1599 76.3261 76.4066 76.7238 76.9660 77.1780 77.2438 77.4908 77.6385 77.7083 77.8383 78.1239 78.3356 78.5047 78.6502 78.7441 78.8843 78.9412 79.0272 79.1142 79.2040 79.3514 79.5916 79.6126 79.7490 79.8548 80.0284 80.0496 80.1357 80.2011 80.3589 80.4301 80.4515 80.6732 80.8562 80.9697 81.0417 81.1040 81.2867 81.4108 81.6191 81.7370 81.9408 82.0609 82.2491 82.4212 82.5005 82.5550 82.7254 82.8472 83.0022 83.0402 83.2470 83.2870 83.5285 83.7322 83.8752 83.9415 84.0117 84.0292 84.0746 84.4049 84.6879 84.7877 84.8629 84.9484 85.0921 85.2224 85.3546 85.4575 85.5616 85.7566 85.8472 86.0005 86.1598 86.2683 86.3444 86.5124 86.6060 86.7302 86.8922 86.9347 87.0698 87.2226 87.4789 87.5270 87.6683 87.7422 87.9082 87.9997 88.2150 88.3812 88.5470 88.5736 88.6351 88.7590 88.9319 88.9561 89.2731 89.3198 89.3856 89.5271 89.6185 89.7318 89.9046 90.0454 90.2018 90.4411 90.5334 90.5985 90.6589 90.8282 90.8684 91.1093 91.2228 91.3823 91.5499 91.6556 91.7401 91.8519 91.8891 92.1130 92.4026 92.4304 92.4890 92.6881 92.8467 92.9542 93.0580 93.1604 93.2364 93.3855 93.6170 93.6606 93.7054 93.8520 93.9878 94.1344 94.2746 94.4343 94.5277 94.6109 94.6695 94.8326 94.9410 95.0073 95.1657 95.2811 95.3730 95.5374 95.5979 95.7065 96.0099 96.0700 96.0771 96.3281 96.6682 96.7902 97.0565 97.0989 97.2638 97.2836 97.4566 97.6828 97.8010 97.8299 97.9048 98.0954 98.1929 98.2840 98.4105 98.5964 98.9230 99.1253 99.1511 99.1922 99.4183 99.6283 99.7053 99.8637 100.0585 100.3948 100.4332 100.6400 100.7589 100.9036 101.0752 101.2245 101.3119 101.5057 101.6576 101.7416 102.0381 102.1007 102.2361 102.5157 102.6531 102.8555 103.1434 103.1837 103.2693 103.4204 103.6035 103.7496 103.9682 104.0531 104.1537 104.3363 104.4024 104.6576 104.8091 104.8904 105.0471 105.1741 105.2953 105.5339 105.6703 105.7593 105.9316 106.2428 106.2882 106.5729 106.7529 106.8961 107.1233 107.2988 107.5320 107.6734 107.9332 107.9842 108.1031 108.3000 108.4410 108.5574 108.6894 109.0006 109.2210 109.3305 109.4451 109.5057 109.8526 110.1428 110.1924 110.3239 110.3851 110.5045 110.7156 110.9084 110.9522 111.2501 111.4326 111.6323 111.6704 111.7838 111.9473 112.0437 112.3207 112.5033 112.6922 112.8290 113.0615 113.2147 113.3639 113.5433 113.7007 113.8197 114.0985 114.1886 114.3976 114.5648 114.8044 114.8737 115.1099 115.1863 115.2154 115.3624 115.5194 115.7506 115.7733 116.0070 116.1422 116.2097 116.4174 116.5675 116.8684 117.1370 117.2581 117.3773 117.5939 117.6808 117.8632 118.0086 118.1380 118.2746 118.3566 118.4703 118.5900 118.7692 119.0320 119.1163 119.2364 119.4219 119.5640 119.7426 120.2380 120.3103 120.4384 120.9283 121.2855 121.3626 121.5396 121.7891 122.0112 122.3118 122.5887 122.7452 122.9569 123.2134 123.3546 123.5834 123.8813 124.1377 124.3373 124.6030 124.7849 125.0600 125.4068 125.8703 126.0548 126.3377 126.7190 126.9556 127.0198 127.2485 127.5484 127.6389 127.9843 128.2392 128.6410 128.8541 129.0779 129.1975 129.3161 129.7425 129.9507 130.2930 130.4023 130.5389 130.9370 131.1030 131.3991 131.6259 131.9261 132.0083 132.3007 132.5428 132.6576 132.9424 133.2469 133.4463 133.5094 133.8780 134.1959 134.3515 134.8409 135.4942 135.7620 136.1266 136.2172 136.2989 136.5685 136.6465 136.6981 137.0629 137.3410 137.7280 137.9822 138.1174 138.5367 139.1765 139.1862 139.6614 139.7770 139.9222 140.4708 140.8140 141.0716 141.4408 141.8142 142.1478 142.4532 142.5432 142.7349 142.7990 143.2904 143.4395 143.6102 143.8900 143.9409 144.2723 144.4522 144.6839 144.8742 145.0552 145.1609 145.2015 145.2417 145.4577 145.6151 145.8559 146.0458 146.1547 146.4690 146.5912 147.3759 147.5528 147.8539 147.9887 148.1039 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