! wb97x-d3 ! def2-TZVPP ! def2/J RIJCOSX GRIDX6 NOFINALGRIDX ! grid4 nofinalgrid ! scfconv7 ! smallprint printgap noloewdin ! NOSOSCF %MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 end %pal nprocs 8 end *xyz 0 1 O -3.8710705532 -0.8695166341 -1.4296421064 O -1.0742211091 -0.9790427914 -0.6393525058 N -2.1478613431 1.0655463183 -0.3569491523 N -2.1585437504 2.0736949164 0.5234711136 N -2.2176079611 2.8655424239 -1.5709697009 C -4.4392832481 -0.9687346898 0.9664071692 C -3.3699242658 -1.1066742996 -0.1431730977 C -2.0634422084 -0.3129140545 0.0835758555 C -5.0218802174 0.4432243152 1.0748911434 C -5.5711962377 -1.9508818706 0.6415844270 C -3.8403628092 -1.3641395107 2.3191684084 C 0.2393921262 -0.7142397540 -0.4021562116 C -2.1735301313 1.5580009063 -1.6071398221 C 0.7134325529 0.2393021279 0.4899356685 C 1.1424035171 -1.4889775622 -1.1239809444 C -2.2096166192 3.1308265427 -0.2487944702 C 3.0018084927 -0.3690182268 -0.0534166749 C 2.0826845536 0.3967316825 0.6539057562 C 2.5003817310 -1.3158146258 -0.9481564434 C 4.4535305684 -0.1852757616 0.1296287972 C 5.0054583782 1.0913592803 0.2314440566 C 5.3092819531 -1.2837808344 0.2043575105 C 6.3692292047 1.2645327908 0.4048232956 C 6.6736925913 -1.1118780743 0.3745607387 C 7.2096166761 0.1634076824 0.4763423004 H -3.0582438709 -2.1568377962 -0.1357332866 H -1.8207921199 -0.2677385054 1.1485242667 H -5.8114002261 0.4567466970 1.8281208563 H -4.2792935942 1.1834368920 1.3688617105 H -5.4889552822 0.7865754319 0.1472854917 H -6.3325274097 -1.9182170801 1.4222101139 H -5.2048431950 -2.9775437149 0.5826701193 H -6.0602715166 -1.7231727689 -0.3047263873 H -3.3309408805 -2.3290907137 2.2704371503 H -4.6306349183 -1.4534037633 3.0655093368 H -3.1325965392 -0.6278688111 2.7019766113 H -4.4152387869 -0.0766835775 -1.4141984973 H -2.1390124449 0.9413761777 -2.4906216320 H 0.0519844338 0.8766590446 1.0601823350 H 0.7679442127 -2.2219779516 -1.8265536180 H -2.2352998531 4.1300340528 0.1565950645 H 2.4342528048 1.1284635945 1.3702605112 H 3.1858543079 -1.9132017737 -1.5360079962 H 4.3628365250 1.9589798733 0.1477778896 H 4.8992225698 -2.2848685717 0.1535628748 H 6.7778168641 2.2642340742 0.4736417163 H 7.3194001657 -1.9780687245 0.4369501019 H 8.2748222802 0.2982633626 0.6095692730 *