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 33 34 35 36 37 38 39 40 S O O O O O O N N N N N 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 1 2 2 2 2 2 2 3 3 3 3 3 4 4 4 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 5 366.2446999999998 AuxInfo=1/0/N:25,24,26,18,17,16,15,22,14,13,19,21,20,23,10,12,9,11,8,5,6,2,3,4,7,1/E:(22,23)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,18.2,20.1,21.1,22.1,23.1/rA:41SO1O1OO1O1ONNN2N2N2C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s1;;;;;s1;s13;s13;s14;s15;s16s17;s4s5s14;s6s8s9;s9s10s11;s10s12;s7s11s12;s4;s22;s7;s15;s8;s16;s17;s18;s25;s25;s25;s24;s24;s26;s26;s26;s24;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 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 1441 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 198 Dim 1027 ENuc 2642.9539537642 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 6.108e-06 Time for diagonalization 0.355 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.252 sec Total time needed 0.614 sec 16 8 8 8 8 8 8 7 7 7 7 7 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 1 366.2446999999998 AuxInfo=1/0/N:25,24,26,18,17,16,15,22,14,13,19,21,20,23,10,12,9,11,8,5,6,2,3,4,7,1/E:(22,23)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,18.2,20.1,21.1,22.1,23.1/rA:41SO1O1OO1O1ONNN2N2N2C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s1;;;;;s1;s13;s13;s14;s15;s16s17;s4s5s14;s6s8s9;s9s10s11;s10s12;s7s11s12;s4;s22;s7;s15;s8;s16;s17;s18;s25;s25;s25;s24;s24;s26;s26;s26;s24;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 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 4 366.2446999999998 AuxInfo=1/0/N:25,24,26,18,17,16,15,22,14,13,19,21,20,23,10,12,9,11,8,5,6,2,3,4,7,1/E:(22,23)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,18.2,20.1,21.1,22.1,23.1/rA:41SO1O1OO1O1ONNN2N2N2C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s1;;;;;s1;s13;s13;s14;s15;s16s17;s4s5s14;s6s8s9;s9s10s11;s10s12;s7s11s12;s4;s22;s7;s15;s8;s16;s17;s18;s25;s25;s25;s24;s24;s26;s26;s26;s24;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; -1666.00867521 2642.95395376 -4308.96262897 -7536.55086637 3227.58823740 -3326.17690136 1660.16822615 2.00351799 99.000013460302 99.000013460302 198.000026920605 -135.886513230232 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 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43.2722 43.4730 43.5226 43.5609 43.6892 43.8909 44.0056 44.3063 44.5159 44.6014 44.9677 45.0548 45.1566 45.2918 45.4663 45.5643 45.6539 46.0274 46.1033 46.3972 46.4964 46.5437 46.7015 46.9172 47.1420 47.2317 47.4386 47.5695 47.6338 48.1619 48.3138 48.3580 48.5605 48.6781 48.7175 48.9665 49.2358 49.4658 49.5524 49.7726 50.0620 50.3495 50.5846 50.6897 50.8314 51.2395 51.6233 51.8849 52.1980 52.4125 52.7343 52.9238 53.1106 53.1826 53.8080 54.0684 54.3447 54.5866 55.1003 55.3377 55.4943 55.7400 55.9864 56.0875 56.2731 56.4786 56.6474 56.7811 56.9896 57.0803 57.2687 57.3529 57.6723 57.7774 58.0088 58.0782 58.7438 58.9239 59.0328 59.3924 59.6223 59.6800 60.3016 60.4299 60.5539 60.8588 61.1110 61.2808 61.5918 61.7517 62.1700 62.2724 62.3684 62.5488 62.8747 62.9246 63.5022 64.0384 64.1712 64.4175 64.6689 64.9318 65.1686 65.2806 65.4418 65.8133 65.9849 66.1947 66.4608 66.6158 66.9105 67.2594 67.4068 67.4960 67.6693 67.8135 67.9955 68.1392 68.4049 69.0013 69.2161 69.2957 69.4605 69.6823 69.8440 70.2154 70.4595 70.8106 70.9555 71.2099 71.5609 71.9454 72.1662 72.3002 72.5027 73.0585 73.1860 73.9100 74.2734 74.6634 74.8979 75.0872 75.2264 75.4341 75.7803 75.8767 75.9372 76.3343 76.6020 76.6892 77.0956 77.2993 77.4757 77.6796 77.9917 78.1589 78.2342 78.2658 78.3873 78.6499 78.7115 78.8350 78.9580 79.0076 79.0671 79.5129 79.6473 79.6939 79.9446 80.0645 80.3689 80.3982 80.6063 80.7058 80.8387 81.1495 81.2205 81.3305 81.5612 81.7546 81.8185 82.1286 82.3020 82.3298 82.6056 82.7198 82.8749 83.0196 83.1537 83.2180 83.4226 83.5291 83.8961 84.0101 84.0648 84.3217 84.3888 84.5045 84.6082 84.6838 84.8772 84.9088 85.0433 85.3458 85.4330 85.5847 85.5904 85.7837 85.8689 86.0517 86.2042 86.4033 86.6649 86.7495 86.8410 87.0443 87.2461 87.4883 87.5860 87.8204 87.8936 87.9574 88.1095 88.2469 88.5251 88.6906 88.8562 89.0270 89.1055 89.3490 89.5046 89.5550 89.6690 89.8325 90.0777 90.1468 90.4319 90.5365 90.7222 90.8090 91.2097 91.4143 91.4651 91.5869 91.8497 92.0477 92.1741 92.3160 92.3760 92.4897 92.5395 92.9938 93.2127 93.3378 93.5344 93.5903 93.7983 93.9381 94.0535 94.0932 94.1705 94.4184 94.9197 95.0001 95.1699 95.3544 95.4749 95.6462 95.7704 95.7914 96.1080 96.2168 96.5326 96.8078 96.8527 96.9120 97.0172 97.1325 97.2264 97.3920 97.4908 97.7777 97.9151 98.0054 98.3235 98.3426 98.5138 98.7449 98.9899 99.3661 99.5652 99.8502 99.9200 100.1363 100.3725 100.4196 100.6776 100.8785 101.1134 101.1357 101.2419 101.5572 101.7381 101.8483 102.0802 102.5195 102.7090 102.8101 102.9604 103.4330 103.9873 104.1958 104.3262 104.7603 104.9482 105.1100 105.1599 105.3261 105.4618 105.9018 105.9147 105.9448 106.0539 106.1817 106.4999 106.7445 106.8372 107.0266 107.1200 107.2879 107.5471 107.6921 107.8297 108.0161 108.3088 108.5809 108.7710 109.0294 109.1730 109.3951 109.5504 109.8306 110.0717 110.5015 110.5783 110.6840 110.8866 111.0171 111.1383 111.5289 111.5633 111.8003 112.0954 112.3835 112.7619 112.9370 112.9876 113.4844 113.5360 113.6216 113.6825 113.8024 113.9412 114.0655 114.3178 114.8320 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