Orca 5.0.2 RELEASE 1 2 3 11s6p2d1f 11s6p2d1f 5s2p1d 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 N N N 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 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 186.14849999999996 AuxInfo=1/0/N:11,12,15,13,14,9,10,8,6,7,5,4,2,3,1/E:(1,2)(4,5)(6,7)(9,10)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2/rA:28nNN2N2C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHH/rB:;;s1s2s3;s1;s2;s3;s6s7;s5;s5;s6;s7;s9;s10;s13s14;s1;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;/rC:-.6843,-.8802,-.0069;1.428,-1.6777,-.0034;1.0587,.6657,-.0014;.6473,-.5937,-.0037;-1.815,-.0709,-.0032;2.733,-1.475,.0006;2.3713,.8686,.0025;3.2667,-.1886,.004;-3.051,-.7261,.0035;-1.7976,1.3246,-.0061;3.6058,-2.6896,.0027;2.8254,2.2931,.0045;-4.2343,-.0124,.0075;-2.9945,2.0254,-.0019;-4.2173,1.3749,.0049;-.8569,-1.8724,-.0074;4.3346,-.0235,.0075;-3.084,-1.8102,.0059;-.858,1.8512,-.0112;3.4055,-3.297,.8855;3.3925,-3.3102,-.8675;4.663,-2.4314,-.0064;3.9103,2.3759,.019;2.4503,2.8094,-.8794;2.4256,2.8154,.8739;-5.1749,-.5475,.0128;-2.9607,3.1073,-.0042;-5.1413,1.9367,.0082; 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 878 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 106 Dim 647 ENuc 911.8811897731 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 7.376e-06 Time for diagonalization 0.147 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.079 sec Total time needed 0.228 sec 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 186.14849999999996 AuxInfo=1/0/N:11,12,15,13,14,9,10,8,6,7,5,4,2,3,1/E:(1,2)(4,5)(6,7)(9,10)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2/rA:28nNN2N2C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHH/rB:;;s1s2s3;s1;s2;s3;s6s7;s5;s5;s6;s7;s9;s10;s13s14;s1;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;/rC:-.6843,-.8802,-.0069;1.428,-1.6777,-.0034;1.0587,.6657,-.0014;.6473,-.5937,-.0037;-1.815,-.0709,-.0032;2.733,-1.475,.0006;2.3713,.8686,.0025;3.2667,-.1886,.004;-3.051,-.7261,.0035;-1.7976,1.3246,-.0061;3.6058,-2.6896,.0027;2.8254,2.2931,.0045;-4.2343,-.0124,.0075;-2.9944,2.0254,-.0019;-4.2173,1.3749,.0049;-.8569,-1.8724,-.0074;4.3346,-.0235,.0075;-3.084,-1.8102,.0059;-.858,1.8512,-.0112;3.4055,-3.297,.8855;3.3925,-3.3102,-.8675;4.663,-2.4314,-.0064;3.9103,2.3759,.019;2.4503,2.8094,-.8794;2.4256,2.8154,.8739;-5.1749,-.5475,.0128;-2.9607,3.1073,-.0042;-5.1413,1.9367,.0082; 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 4 186.14849999999996 AuxInfo=1/0/N:11,12,15,13,14,9,10,8,6,7,5,4,2,3,1/E:(1,2)(4,5)(6,7)(9,10)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2/rA:28nNN2N2C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHH/rB:;;s1s2s3;s1;s2;s3;s6s7;s5;s5;s6;s7;s9;s10;s13s14;s1;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;/rC:-.6843,-.8802,-.0069;1.428,-1.6777,-.0034;1.0587,.6657,-.0014;.6473,-.5937,-.0037;-1.815,-.0709,-.0032;2.733,-1.475,.0006;2.3713,.8686,.0025;3.2667,-.1886,.004;-3.051,-.7261,.0035;-1.7976,1.3246,-.0061;3.6058,-2.6896,.0027;2.8254,2.2931,.0045;-4.2343,-.0124,.0075;-2.9945,2.0254,-.0019;-4.2173,1.3749,.0049;-.8569,-1.8724,-.0074;4.3346,-.0235,.0075;-3.084,-1.8102,.0059;-.858,1.8512,-.0112;3.4055,-3.297,.8855;3.3925,-3.3102,-.8675;4.663,-2.4314,-.0064;3.9103,2.3759,.019;2.4503,2.8094,-.8794;2.4256,2.8154,.8739;-5.1749,-.5475,.0128;-2.9607,3.1073,-.0042;-5.1413,1.9367,.0082; -629.43355578 911.88118977 -1541.31474556 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80.7371 81.0733 81.1264 81.3713 81.5348 81.6853 81.7522 82.5402 82.7165 82.9943 83.0154 83.3470 83.4733 83.7561 83.8246 84.0150 84.2389 84.5740 84.7210 84.7382 84.9623 85.2260 85.3629 85.7246 85.9878 85.9943 86.2651 86.4646 86.5611 86.9633 87.2508 87.2910 87.6444 87.8232 88.0374 88.0627 88.5654 88.5912 88.9360 89.0229 89.3654 89.5697 89.5750 89.9331 90.2458 90.5254 90.8528 90.9047 91.3028 91.8700 91.9448 92.3815 92.7419 93.1007 93.1442 93.2762 93.4259 93.6179 93.6571 93.8026 94.0443 94.2464 94.3494 94.4161 95.0164 95.2445 95.8272 95.9110 95.9938 96.0910 96.2312 96.8144 96.9094 97.1189 97.4167 97.5527 97.9807 98.0567 98.6046 98.7450 98.7962 98.9761 99.0208 99.2381 99.8265 99.8456 100.0060 100.1042 100.6847 100.8621 101.0063 101.3960 101.6468 101.9045 103.0361 103.3081 103.8740 104.4977 104.6083 105.2047 105.5437 105.6079 105.6727 105.7854 106.1161 106.3344 106.4176 106.8594 106.8680 107.0446 107.2607 107.2806 107.6815 107.7479 108.0816 108.4001 108.4816 108.5836 108.8050 109.0563 109.3456 109.4105 110.1189 110.4776 110.4885 110.5744 111.0098 111.2874 111.5189 111.7948 111.9021 112.3365 112.7546 113.0655 113.0942 113.1606 113.7118 114.0624 114.3514 114.4479 114.6061 114.7119 115.1676 115.5545 115.9622 116.0659 116.3576 116.6352 116.8862 117.0311 117.5448 117.5593 117.9146 118.3064 118.4128 118.4340 118.7073 118.9989 119.1433 119.5343 119.9228 120.2878 121.1521 121.2659 121.8598 122.0939 122.2150 122.6598 122.8618 123.3537 123.5810 123.7267 124.7346 124.8703 125.2293 126.2885 126.4745 126.8317 127.1576 127.8298 128.7379 128.9619 129.4139 129.4718 130.2361 130.4674 130.6994 130.8743 131.2201 131.6528 131.7660 132.1481 132.2193 132.5155 132.8749 132.9184 133.2547 133.3704 133.4004 133.8876 134.4123 134.4473 135.6973 135.9000 136.7524 137.5285 137.7913 138.1969 138.2223 138.7751 139.2167 139.2636 139.7821 140.3032 140.7408 141.1573 141.6549 142.1737 143.1644 143.2211 143.4509 143.6056 144.0135 144.5394 144.6237 144.9356 145.3547 145.6137 145.9990 146.0967 146.6252 146.7663 147.5710 147.8968 147.9980 148.7552 148.8575 149.2482 149.4122 149.5995 150.0941 150.1563 150.9353 151.0896 151.2849 151.8955 152.2205 152.7962 153.3239 154.3375 154.4318 154.5553 155.8147 156.2788 156.4677 156.4747 157.0554 157.8928 158.1623 158.3228 158.3936 159.3009 160.5804 161.5725 162.7656 163.4718 166.1347 166.8416 168.1960 168.9296 169.2684 170.1451 173.4870 177.2398 179.4911 182.1747 188.8703 193.2799 621.2904 626.9375 633.1962 633.6338 634.9764 635.6337 637.6609 641.5096 645.1082 646.3506 646.6918 658.6083 888.2175 895.9407 908.9192 -0.0000000 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 N N N 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 -0.148515 -0.386903 -0.390158 0.433709 0.200051 0.139070 0.156987 -0.164644 -0.205354 -0.196933 -0.229815 -0.239338 -0.096187 -0.099134 -0.162111 0.131157 0.100906 0.092806 0.143582 0.098609 0.098696 0.080644 0.084075 0.099729 0.099688 0.119449 0.119321 0.120614 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 N N N 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 7.1485 7.3869 7.3902 5.5663 5.7999 5.8609 5.8430 6.1646 6.2054 6.1969 6.2298 6.2393 6.0962 6.0991 6.1621 0.8688 0.8991 0.9072 0.8564 0.9014 0.9013 0.9194 0.9159 0.9003 0.9003 0.8806 0.8807 0.8794 7.0000 7.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.1485 -0.3869 -0.3902 0.4337 0.2001 0.1391 0.1570 -0.1646 -0.2054 -0.1969 -0.2298 -0.2393 -0.0962 -0.0991 -0.1621 0.1312 0.1009 0.0928 0.1436 0.0986 0.0987 0.0806 0.0841 0.0997 0.0997 0.1194 0.1193 0.1206 3.1861 3.0378 3.0398 4.0727 3.8844 3.9577 3.9181 3.9028 3.9829 3.9572 3.9575 3.9309 3.9921 3.9451 3.9722 1.0561 1.0059 1.0183 1.0497 1.0065 1.0070 1.0089 1.0098 1.0059 1.0063 1.0010 1.0020 1.0015 3.1861 3.0378 3.0398 4.0727 3.8844 3.9577 3.9181 3.9028 3.9829 3.9572 3.9575 3.9309 3.9921 3.9451 3.9722 1.0561 1.0059 1.0183 1.0497 1.0065 1.0070 1.0089 1.0098 1.0059 1.0063 1.0010 1.0020 1.0015 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 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 1.1504 1.0653 0.9679 1.3950 1.5212 1.4140 1.4547 1.3305 1.4078 1.3812 0.9470 1.4187 0.9444 0.9638 1.5011 0.9627 1.4520 0.9328 0.9787 0.9797 1.0100 1.0060 0.9812 0.9822 1.4173 0.9776 1.4367 0.9760 0.9797 0 3 0 4 0 15 1 3 1 5 2 3 2 6 4 8 4 9 5 7 5 10 6 7 6 11 7 16 8 12 8 17 9 13 9 18 10 19 10 20 10 21 11 22 11 23 11 24 12 14 12 25 13 14 13 26 14 27 -0.009247155 -629.442802937966 6.12271 -5.34405 0.77866 1.45134 -1.58159 -0.13026 0.03085 -0.02732 0.00353 0.78949 2.00672