Orca 5.0.2 RELEASE 1 2 3 4 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 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 O O O N N N N C C C C C C C H H H H H H H H H H H H H H 1 1 1 2 2 2 2 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 188.09989999999993 AuxInfo=1/0/N:14,9,12,11,10,8,13,5,4,6,7,2,3,1/E:(12,13)/CRV:7.3,10.2,12.1,13.1/rA:28nOO1O1NNN2NCCCCCC3CHHHHHHHHHHHHHH/rB:;;;;;s2s3s6;;s8;s1s8;s4s8;s1s9;s4s5s6;s5;s8;s9;s9;s10;s10;s11;s11;s12;s12;s4;s5;s14;s14;s14;/rC:-3.9214,-1.466,.7061;3.5152,.1706,.4777;2.9236,-1.8815,.4365;-.1514,.9222,-.9752;1.8006,1.9192,-.2885;1.45,-.4444,-.1905;2.6884,-.7163,.2577;-1.7877,-.5924,.1252;-2.6693,.4997,.7286;-2.7956,-1.7281,-.1059;-1.0588,-.1939,-1.1482;-3.6794,-.3304,1.5038;1.088,.8011,-.46;1.3708,3.2365,-.6689;-1.042,-.907,.86;-3.1726,1.0747,-.0565;-2.123,1.198,1.3636;-3.1169,-1.7688,-1.1548;-2.3599,-2.7018,.1375;-1.7851,.1012,-1.9102;-.4961,-1.0376,-1.5448;-3.2681,-.6108,2.4833;-4.6253,.1862,1.6778;-.5476,1.842,-1.0468;2.7297,1.7565,.0776;2.1848,3.9303,-.4791;.512,3.5826,-.0863;1.1241,3.3021,-1.7315; 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 840 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 108 Dim 630 ENuc 956.0132328859 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 4.998e-05 Time for diagonalization 0.136 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.069 sec Total time needed 0.207 sec 8 8 8 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 188.09989999999993 AuxInfo=1/0/N:14,9,12,11,10,8,13,5,4,6,7,2,3,1/E:(12,13)/CRV:7.3,10.2,12.1,13.1/rA:28nOO1O1NNN2NCCCCCC3CHHHHHHHHHHHHHH/rB:;;;;;s2s3s6;;s8;s1s8;s4s8;s1s9;s4s5s6;s5;s8;s9;s9;s10;s10;s11;s11;s12;s12;s4;s5;s14;s14;s14;/rC:-3.9214,-1.466,.7061;3.5152,.1706,.4777;2.9236,-1.8815,.4365;-.1514,.9222,-.9752;1.8006,1.9192,-.2885;1.45,-.4444,-.1905;2.6884,-.7163,.2577;-1.7877,-.5924,.1252;-2.6693,.4997,.7286;-2.7956,-1.7281,-.1059;-1.0588,-.1939,-1.1482;-3.6794,-.3304,1.5038;1.088,.8011,-.46;1.3708,3.2365,-.6689;-1.042,-.907,.86;-3.1726,1.0747,-.0565;-2.123,1.198,1.3636;-3.1169,-1.7688,-1.1548;-2.3599,-2.7018,.1375;-1.7851,.1012,-1.9102;-.4961,-1.0376,-1.5448;-3.2681,-.6108,2.4833;-4.6253,.1862,1.6778;-.5476,1.842,-1.0468;2.7297,1.7565,.0776;2.1848,3.9303,-.4791;.512,3.5826,-.0863;1.1241,3.3021,-1.7315; 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 4 188.09989999999993 AuxInfo=1/0/N:14,9,12,11,10,8,13,5,4,6,7,2,3,1/E:(12,13)/CRV:7.3,10.2,12.1,13.1/rA:28nOO1O1NNN2NCCCCCC3CHHHHHHHHHHHHHH/rB:;;;;;s2s3s6;;s8;s1s8;s4s8;s1s9;s4s5s6;s5;s8;s9;s9;s10;s10;s11;s11;s12;s12;s4;s5;s14;s14;s14;/rC:-3.9214,-1.466,.7061;3.5152,.1706,.4777;2.9236,-1.8815,.4365;-.1514,.9222,-.9752;1.8006,1.9192,-.2885;1.45,-.4444,-.1905;2.6884,-.7163,.2577;-1.7877,-.5924,.1252;-2.6693,.4997,.7286;-2.7956,-1.7281,-.1059;-1.0588,-.1939,-1.1482;-3.6794,-.3304,1.5038;1.088,.8011,-.46;1.3708,3.2365,-.6689;-1.042,-.907,.86;-3.1726,1.0747,-.0565;-2.123,1.198,1.3636;-3.1169,-1.7688,-1.1548;-2.3599,-2.7018,.1375;-1.7851,.1012,-1.9102;-.4961,-1.0376,-1.5448;-3.2681,-.6108,2.4833;-4.6253,.1862,1.6778;-.5476,1.842,-1.0468;2.7297,1.7565,.0776;2.1848,3.9303,-.4791;.512,3.5826,-.0863;1.1241,3.3021,-1.7315; -719.82239710 956.01323289 -1675.83562998 -2877.51735398 1201.68172400 -1436.77578613 716.95338903 2.00400167 54.000101401383 54.000101401383 108.000202802767 -66.964623922562 0 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-28.7930 -28.4199 -25.3767 -23.8908 -23.6141 -22.3818 -21.8888 -19.7755 -19.3464 -18.8926 -18.4689 -17.7106 -17.6384 -16.9620 -16.6737 -16.5833 -16.2953 -16.0450 -15.5040 -15.1247 -14.8294 -14.3379 -14.1917 -13.9837 -13.3507 -12.4392 -12.3934 -11.8275 -11.7579 -11.3701 -10.7971 -10.7152 -10.0305 -9.7139 -9.6266 -9.5162 0.8179 2.1392 3.1468 3.1681 3.5198 3.7611 3.8386 4.0604 4.3696 4.4727 4.5732 4.8717 5.0865 5.3302 5.4922 5.7062 5.8988 6.0666 6.1234 6.6314 6.8198 7.1301 7.1823 7.3838 7.4472 7.8260 7.9415 8.1442 8.4610 8.5355 9.0415 9.3563 9.5674 10.0127 10.0322 10.3171 10.4320 10.6891 10.8466 11.1028 11.2021 11.6965 11.7570 11.9636 12.1473 12.3494 12.5829 12.6675 12.8113 12.9900 13.0922 13.3224 13.3862 13.4759 13.6377 13.7616 13.9292 13.9967 14.1677 14.3043 14.3806 14.4613 14.8046 14.8476 14.9571 15.1316 15.3357 15.6460 15.7691 15.7857 15.8874 16.2410 16.6876 16.7277 16.9354 17.4177 17.5950 17.6741 17.9995 18.2913 18.3069 18.6002 18.6932 19.1489 19.2760 19.4720 19.6456 20.2852 20.4239 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58.0455 58.4979 58.7521 58.8752 59.3117 59.7708 60.4508 60.9997 61.3717 61.4507 61.8522 62.2837 62.4698 63.1668 63.8038 64.1953 64.3737 65.3369 65.9165 66.1500 66.8750 67.3250 67.7057 68.3659 68.5493 68.8830 69.2038 70.3630 71.0771 71.4889 71.8165 71.8374 71.9241 72.2755 72.8566 73.0598 73.6541 73.7805 73.9317 74.2604 74.5079 74.6772 75.0299 75.2526 75.8127 75.9635 76.2691 76.7105 77.1249 77.3222 77.4867 77.7437 78.1162 78.3109 78.6575 78.7405 79.2280 79.3571 79.6968 79.8452 80.3852 80.7120 80.8538 81.1881 81.5655 81.7625 81.9172 82.2571 83.0238 83.4222 83.5884 83.9810 84.2319 84.4751 84.7674 85.0832 85.5190 85.7229 86.0202 86.1618 86.3310 86.4564 86.8089 86.9672 87.4789 87.5050 87.7674 87.9950 88.3340 88.4341 88.7662 89.0831 89.3912 89.5612 89.7552 89.9449 90.0304 90.4792 90.5698 91.0141 91.5342 91.8801 92.0933 92.5082 93.1143 93.6261 93.6625 94.2576 94.3590 94.3905 95.0060 95.1517 95.3351 95.7792 96.0259 96.4702 96.7025 97.1278 97.7416 97.8534 98.2203 98.3741 98.4868 99.0847 99.3094 99.8542 100.0327 100.3117 100.7044 100.8313 101.1469 101.5422 101.6656 101.9212 102.2685 102.6504 103.0504 103.2879 103.3937 103.6439 103.7229 104.2706 104.6511 104.9624 105.2744 105.6046 105.8664 105.9733 106.1838 106.3661 106.4158 106.8972 107.1810 107.3463 107.6219 107.9928 108.3433 108.4501 108.7597 108.8862 109.4790 109.7309 110.0943 110.3628 110.7463 111.2054 111.4391 111.7232 112.3080 112.5500 113.0617 113.2655 113.4908 113.7642 114.1652 114.4132 114.6727 114.8018 115.1413 115.3242 115.6938 115.7806 116.1944 116.4178 116.4463 117.0506 117.2919 117.4691 117.5044 117.9079 118.4339 118.8229 119.1403 119.3872 119.5682 120.0055 120.5365 120.8246 121.1755 121.6308 121.8518 122.0370 122.4806 122.8495 122.9730 123.8913 124.3010 125.1909 125.8347 126.0314 126.1527 126.5103 126.8547 127.2865 127.4839 127.5011 128.2855 128.3936 128.7233 128.8003 129.2299 129.6997 129.9077 130.1747 130.5224 130.7456 131.2125 131.4738 131.7185 132.1577 132.2776 132.5528 132.8574 133.1686 133.5997 133.7805 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