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 P O O O O N C C C H H H H H H H H 1 2 2 2 2 3 4 4 4 5 5 5 5 5 5 5 5 145.01016099999998 AuxInfo=1/0/N:8,7,9,6,5,4,3,2,1/CRV:3.3,5.1,7.1,9.4/rA:17nP4OO1OO1NCCC3HHHHHHHH/rB:s1;s1;s1;;;s2;s7;s1s5s6;s7;s7;s8;s8;s8;s6;s4;s6;/rC:.0967,-.2721,-.2581;-.9966,.7258,.3492;-.0491,-.6509,-1.6737;.175,-1.5125,.7581;2.045,.6679,1.2971;2.2259,1.253,-.8969;-2.3027,.2999,.7548;-3.1062,-.3438,-.3549;1.6449,.6598,.1525;-2.2158,-.3785,1.6077;-2.7952,1.2054,1.1066;-2.6944,-1.3043,-.6618;-4.1234,-.5174,-.0023;-3.1564,.2982,-1.2329;3.0974,1.744,-.7819;.636,-1.2895,1.5782;1.881,1.0937,-1.8285; 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 531 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 80 Dim 402 ENuc 610.8790958616 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 2.900e-04 Time for diagonalization 0.046 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.022 sec Total time needed 0.069 sec 15 8 8 8 8 7 6 6 6 1 1 1 1 1 1 1 1 145.01016099999998 AuxInfo=1/0/N:8,7,9,6,5,4,3,2,1/CRV:3.3,5.1,7.1,9.4/rA:17nP4OO1OO1NCCC3HHHHHHHH/rB:s1;s1;s1;;;s2;s7;s1s5s6;s7;s7;s8;s8;s8;s6;s4;s6;/rC:.0967,-.272,-.2581;-.9966,.7258,.3492;-.0491,-.6509,-1.6737;.175,-1.5125,.7581;2.045,.6679,1.2971;2.2259,1.253,-.8969;-2.3027,.2999,.7548;-3.1062,-.3438,-.3549;1.6449,.6598,.1525;-2.2158,-.3785,1.6077;-2.7952,1.2054,1.1066;-2.6944,-1.3043,-.6618;-4.1234,-.5174,-.0023;-3.1564,.2982,-1.2329;3.0974,1.744,-.7819;.636,-1.2895,1.5782;1.881,1.0937,-1.8285; 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 4 145.01016099999998 AuxInfo=1/0/N:8,7,9,6,5,4,3,2,1/CRV:3.3,5.1,7.1,9.4/rA:17nP4OO1OO1NCCC3HHHHHHHH/rB:s1;s1;s1;;;s2;s7;s1s5s6;s7;s7;s8;s8;s8;s6;s4;s6;/rC:.0967,-.2721,-.2581;-.9966,.7258,.3492;-.0491,-.6509,-1.6737;.175,-1.5125,.7581;2.045,.6679,1.2971;2.2259,1.253,-.8969;-2.3027,.2999,.7548;-3.1062,-.3438,-.3549;1.6449,.6598,.1525;-2.2158,-.3785,1.6077;-2.7952,1.2054,1.1066;-2.6944,-1.3043,-.6618;-4.1234,-.5174,-.0023;-3.1564,.2982,-1.2329;3.0974,1.744,-.7819;.636,-1.2895,1.5782;1.881,1.0937,-1.8285; -816.32792894 610.87909586 -1427.20702480 -2335.81368387 908.60665907 -1629.98702107 813.65909213 2.00328004 40.000042725241 40.000042725241 80.000085450482 -59.479993787603 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 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 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31.9295 32.7470 32.9362 33.0736 33.3747 34.1263 34.8141 35.3382 35.7372 36.2605 36.5401 36.9373 37.1200 37.8491 37.9594 38.7159 39.0907 39.5792 39.6696 40.2613 40.5732 40.7384 40.8905 41.1223 41.5215 42.1117 42.2721 42.7585 43.0882 43.3804 43.5378 44.5337 44.9044 45.2852 45.9193 46.1649 46.8821 47.2883 47.6266 48.0699 49.4018 49.6387 50.7401 51.6033 51.9601 52.6876 52.8821 54.4453 54.9516 55.6540 55.8320 56.1266 56.8088 57.0245 58.1916 58.7777 58.8787 59.8615 60.5041 60.6466 61.7268 62.0578 62.5693 62.7773 62.9940 63.3479 64.6637 65.1690 65.3448 66.7021 67.4058 67.6527 67.9073 70.2847 70.3349 70.8353 71.2338 73.1478 73.4262 73.8108 74.8314 74.9973 76.3086 77.3417 78.0412 78.4573 78.8936 79.0744 79.9691 80.1513 80.7053 81.4938 81.6235 81.9915 82.4219 83.2436 83.5625 83.6906 84.0018 84.7076 85.0417 85.4470 85.7722 86.2217 86.6072 87.1388 87.4993 87.7347 88.2283 88.2805 88.6271 89.1366 89.3017 89.8765 90.4032 90.4709 90.9366 91.3439 92.3878 93.2524 93.6235 93.7800 94.2808 94.7190 95.6231 96.0017 96.5845 97.0990 97.3461 97.7205 98.3234 98.8491 99.3885 99.8030 100.5558 101.0624 101.2033 102.0584 102.6402 103.4283 104.2056 104.7037 105.4074 105.8049 106.1080 106.6328 107.3174 108.5758 109.0036 110.0370 110.5200 110.7807 111.2512 111.8070 112.0904 112.1629 112.4677 113.1426 113.2821 113.4961 113.9632 114.2667 115.0240 115.1643 115.9523 116.5186 117.2502 118.1429 118.6002 119.2343 120.9035 121.3305 121.9594 122.5764 123.8206 125.8471 126.5463 126.7629 127.9432 128.8935 129.3767 130.5549 132.3739 132.8664 133.3265 133.7005 133.9042 134.8941 135.7462 136.6992 137.8522 139.5701 140.4109 141.3142 141.6513 141.8748 142.6040 143.1813 143.5290 143.9724 144.1383 144.5382 145.0703 145.4688 146.4887 147.3004 147.5584 147.8176 147.8814 148.1386 148.7359 149.0674 149.4777 150.1065 151.3002 152.1250 152.2561 152.4284 153.8224 154.5085 154.7056 155.4657 155.6915 156.2013 156.6405 157.3582 158.0073 158.6411 161.3293 163.1427 164.1673 167.0278 168.4500 168.7091 170.3583 171.4613 174.3243 175.5211 175.6683 175.9278 176.5541 177.2686 177.5932 177.8628 179.2376 180.1788 181.2121 181.6301 181.8926 182.6719 183.8147 184.5045 187.3768 187.7996 188.3903 189.2370 190.8007 191.3918 192.4652 193.6708 195.1387 197.2077 197.6963 199.6714 200.8774 202.6824 216.6200 231.1221 238.1818 464.7257 635.7179 635.9397 646.0159 893.6615 1193.7502 1194.0697 1196.5021 1203.4057 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 P O O O O N C C C H H H H H H H H 0.781978 -0.317772 -0.527475 -0.348973 -0.385766 -0.214740 0.012855 -0.228085 0.216434 0.083540 0.092802 0.092633 0.080684 0.093947 0.165748 0.220063 0.182126 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 P O O O O N C C C H H H H H H H H 14.2180 8.3178 8.5275 8.3490 8.3858 7.2147 5.9871 6.2281 5.7836 0.9165 0.9072 0.9074 0.9193 0.9061 0.8343 0.7799 0.8179 15.0000 8.0000 8.0000 8.0000 8.0000 7.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7820 -0.3178 -0.5275 -0.3490 -0.3858 -0.2147 0.0129 -0.2281 0.2164 0.0835 0.0928 0.0926 0.0807 0.0939 0.1657 0.2201 0.1821 5.3408 2.0948 2.0996 2.1488 2.1168 3.2140 3.9180 3.9048 4.1999 1.0000 0.9874 1.0120 1.0092 1.0087 1.0229 1.0429 1.0205 5.3408 2.0948 2.0996 2.1488 2.1168 3.2140 3.9180 3.9048 4.1999 1.0000 0.9874 1.0120 1.0092 1.0087 1.0229 1.0429 1.0205 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 1.1600 2.0249 1.1291 0.8853 0.9053 0.9604 1.9571 1.2546 0.9525 0.9568 0.9671 0.9988 0.9792 0.9787 0.9828 0.9847 0 1 0 2 0 3 0 8 1 6 3 15 4 8 5 8 5 14 5 16 6 7 6 9 6 10 7 11 7 12 7 13 -0.005569399 -816.333498340933 -8.77421 8.62891 -0.14531 0.81655 -0.19331 0.62324 0.14168 0.05127 0.19294 0.66841 1.69896