Orca 5.0.2 RELEASE 1 2 3 4 5 11s10p8d2f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 6s5p3d2f 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 I O O N C C C C C C C C H H H H H H H H H H H H 1 2 2 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 1 I ECP Def2-ECP 0 I 1 268.99556999999993 AuxInfo=1/0/N:8,6,5,11,12,7,10,9,1,4,3,2/CRV:4.2,5.2,8.3,11.1/rA:24nIOO1NCCCCC3CC2C2HHHHHHHHHHHH/rB:;;;;s5;s4s5;s6;s2s3s4;s2;s10;s1s11;s5;s5;s6;s6;s7;s7;s8;s8;s8;s4;s10;s10;/rC:2.9073,.4823,-.2175;-2.2086,1.5767,.9172;-2.471,.8092,-1.1901;-3.6444,-.0676,.5508;-3.4488,-2.3792,-.362;-3.0959,-3.0549,.9567;-4.2915,-1.119,-.202;-2.2878,-4.3299,.7629;-2.7483,.764,-.0195;-1.225,2.4831,.453;.0669,1.8444,.2399;1.1443,1.337,.08;-2.5376,-2.1319,-.913;-4.0063,-3.0794,-.9921;-4.0146,-3.2851,1.5067;-2.527,-2.3636,1.585;-5.2271,-1.357,.3089;-4.5611,-.725,-1.1816;-2.8369,-5.061,.1675;-1.349,-4.1255,.2464;-2.0437,-4.7981,1.7165;-3.7271,-.0619,1.5524;-1.545,2.9803,-.4657;-1.1359,3.2407,1.2326; 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 729 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 108 Dim 559 ENuc 809.8803144931 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 1.137e-05 Time for diagonalization 0.111 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.058 sec Total time needed 0.171 sec 53 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 268.99556999999993 AuxInfo=1/0/N:8,6,5,11,12,7,10,9,1,4,3,2/CRV:4.2,5.2,8.3,11.1/rA:24nIOO1NCCCCC3CC2C2HHHHHHHHHHHH/rB:;;;;s5;s4s5;s6;s2s3s4;s2;s10;s1s11;s5;s5;s6;s6;s7;s7;s8;s8;s8;s4;s10;s10;/rC:2.9073,.4823,-.2175;-2.2086,1.5767,.9172;-2.471,.8092,-1.1901;-3.6444,-.0676,.5508;-3.4488,-2.3792,-.362;-3.0959,-3.0549,.9567;-4.2915,-1.119,-.202;-2.2878,-4.3299,.7629;-2.7483,.764,-.0195;-1.225,2.4831,.453;.0669,1.8444,.2399;1.1443,1.337,.08;-2.5376,-2.1319,-.913;-4.0063,-3.0794,-.9921;-4.0146,-3.285,1.5067;-2.527,-2.3636,1.585;-5.2271,-1.357,.3089;-4.5611,-.725,-1.1816;-2.8369,-5.061,.1675;-1.349,-4.1255,.2464;-2.0437,-4.7981,1.7165;-3.7271,-.0619,1.5524;-1.545,2.9803,-.4657;-1.1359,3.2407,1.2326; 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 4 268.99556999999993 AuxInfo=1/0/N:8,6,5,11,12,7,10,9,1,4,3,2/CRV:4.2,5.2,8.3,11.1/rA:24nIOO1NCCCCC3CC2C2HHHHHHHHHHHH/rB:;;;;s5;s4s5;s6;s2s3s4;s2;s10;s1s11;s5;s5;s6;s6;s7;s7;s8;s8;s8;s4;s10;s10;/rC:2.9073,.4823,-.2175;-2.2086,1.5767,.9172;-2.471,.8092,-1.1901;-3.6444,-.0676,.5508;-3.4488,-2.3792,-.362;-3.0959,-3.0549,.9567;-4.2915,-1.119,-.202;-2.2878,-4.3299,.7629;-2.7483,.764,-.0195;-1.225,2.4831,.453;.0669,1.8444,.2399;1.1443,1.337,.08;-2.5376,-2.1319,-.913;-4.0063,-3.0794,-.9921;-4.0146,-3.2851,1.5067;-2.527,-2.3636,1.585;-5.2271,-1.357,.3089;-4.5611,-.725,-1.1816;-2.8369,-5.061,.1675;-1.349,-4.1255,.2464;-2.0437,-4.7981,1.7165;-3.7271,-.0619,1.5524;-1.545,2.9803,-.4657;-1.1359,3.2407,1.2326; -815.06924089 809.88031449 -1624.94955539 -2829.15503649 1204.20548110 -1443.71191500 628.64267411 2.29655411 53.999980501146 53.999980501146 107.999961002292 -65.068481406305 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 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18.5766 19.3655 19.5859 19.7023 20.0429 20.2508 20.4253 20.9658 21.0883 21.4915 21.7597 21.8849 22.0860 22.6959 22.9125 23.0748 23.5305 23.9136 24.2235 24.5729 24.7608 24.8220 25.3098 25.3925 25.5605 25.9222 26.0530 26.0531 26.1126 26.4059 26.5624 27.4324 27.6016 27.7588 27.9040 28.1166 28.7455 28.9420 29.1292 29.3268 29.5104 29.8320 30.5477 30.6359 30.9125 30.9872 31.1102 31.4287 31.9598 32.2400 32.5996 33.0509 33.0861 33.3152 33.5727 34.0595 34.1415 34.3058 34.7251 34.8182 35.0010 35.0477 35.2902 35.6304 36.0755 36.6373 36.6648 37.0986 37.2309 37.5715 37.7554 38.0411 38.6531 38.7209 39.2492 39.3126 39.3304 39.6073 39.7168 39.9897 40.2764 40.4730 40.5501 40.8502 41.1886 41.3303 41.6481 41.7611 42.1262 42.2880 42.5381 42.6926 43.0701 43.2802 43.5928 43.8879 44.2669 44.4145 44.6591 44.8404 45.0802 45.8168 45.8429 46.0094 46.2679 46.4278 46.7917 47.4039 47.4718 48.0215 48.4666 48.8090 48.8735 49.3542 50.1158 50.4975 51.4053 51.8223 52.5896 52.8950 53.7366 54.4402 55.0365 55.6509 56.6567 57.2956 57.6062 57.8364 58.7933 59.0201 59.5150 59.6552 60.3997 60.7180 61.3518 61.5516 61.6389 62.6846 63.0076 64.0243 64.7838 65.7625 66.6198 67.3175 67.7958 68.1439 68.8753 69.6340 69.9131 70.5918 70.8369 70.9915 71.0220 71.8344 72.0757 72.3986 72.7368 73.0893 73.2266 73.5896 74.0094 74.1276 74.5177 74.7548 74.8539 75.0468 76.1072 76.6794 77.0139 77.3657 78.1754 78.5583 78.7890 79.0134 79.3344 79.4468 80.0195 80.3479 80.6196 80.8485 81.2473 81.3840 81.5761 81.7324 82.5545 82.7494 82.8512 83.1208 83.3959 83.7351 84.0569 84.1669 84.5697 84.6882 84.8506 85.1557 85.1966 85.2174 85.3016 85.5061 85.6146 86.0499 86.2337 86.3165 86.5204 86.7356 86.8611 86.9496 87.2313 87.6681 87.8809 88.0866 88.7815 88.8446 89.0521 89.3468 89.7973 89.9087 90.1776 90.2883 90.5318 90.7902 91.0423 91.2393 91.8701 92.0166 92.3044 92.9196 93.1825 93.3809 93.7385 93.7671 93.9471 94.2426 94.6038 94.8262 95.2741 95.8135 96.3866 97.0629 97.4339 97.9248 98.0902 98.2244 98.6485 98.7822 98.9725 99.4224 99.5863 99.9411 100.7516 100.9854 101.3759 101.7016 101.9355 102.1753 102.5922 102.9570 103.1810 103.6024 104.6694 104.9317 105.1122 105.6541 106.1517 106.4774 107.0358 107.2147 107.3573 107.4695 107.5384 108.0062 108.3945 108.7658 109.0559 109.1420 109.7274 110.2135 110.5361 111.0195 111.2158 111.6674 111.9380 112.2342 112.9452 113.3434 113.5867 113.6613 113.7699 113.9942 114.6237 114.9912 115.2183 115.7341 116.0348 116.3532 116.8077 117.1820 117.6520 118.0802 118.8270 118.9428 119.0188 119.6439 119.6850 119.9735 120.3427 120.8247 120.9769 121.2297 121.7869 121.9722 122.1417 123.0635 123.8672 124.4536 125.5123 125.9815 126.2478 127.0412 127.2442 128.0963 128.4738 129.4977 129.7456 130.1421 130.2775 130.7493 130.9528 131.4311 132.8225 133.0815 133.5833 134.1059 134.4027 135.3187 135.4330 135.8243 136.3161 136.6035 136.9017 137.6688 137.9183 138.5686 139.4108 139.6895 140.2657 140.7380 141.0143 141.9490 142.5950 142.8498 143.3680 143.9476 144.7698 145.0488 145.6894 145.7866 146.5971 146.7041 147.9502 148.3239 148.6282 149.0230 149.0706 150.0099 150.6354 150.7859 151.5961 151.8053 152.6138 153.0387 153.0826 153.2712 153.6019 153.6767 154.2920 154.9176 155.0797 155.1556 155.3626 156.0738 157.1214 157.5039 157.8162 158.4000 158.6729 159.1380 160.0795 160.9408 162.5479 164.9301 167.7685 168.3914 169.1712 173.4195 174.7269 177.5693 177.7045 179.5554 180.9064 181.8400 185.9592 186.3534 188.4422 192.9137 194.0762 196.2373 199.1503 205.6752 206.9289 620.0028 637.7614 638.4213 639.5222 641.8673 644.0003 645.8975 646.2052 901.4110 945.6989 945.7459 959.2557 1172.4909 1197.9784 1207.5836 3255.1539 -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 I O O N C C C C C C C C H H H H H H H H H H H H 0.251978 -0.306670 -0.411802 -0.247267 -0.094607 -0.102386 -0.062275 -0.254892 0.472316 -0.034192 -0.293414 0.005522 0.079850 0.062899 0.053264 0.055555 0.093097 0.104519 0.072452 0.078950 0.084042 0.146011 0.132826 0.114222 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 I O O N C C C C C C C C H H H H H H H H H H H H 24.7480 8.3067 8.4118 7.2473 6.0946 6.1024 6.0623 6.2549 5.5277 6.0342 6.2934 5.9945 0.9201 0.9371 0.9467 0.9444 0.9069 0.8955 0.9275 0.9211 0.9160 0.8540 0.8672 0.8858 25.0000 8.0000 8.0000 7.0000 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 0.2520 -0.3067 -0.4118 -0.2473 -0.0946 -0.1024 -0.0623 -0.2549 0.4723 -0.0342 -0.2934 0.0055 0.0799 0.0629 0.0533 0.0556 0.0931 0.1045 0.0725 0.0789 0.0840 0.1460 0.1328 0.1142 1.2134 2.0785 2.1008 3.1606 3.7931 3.8749 3.9207 3.9651 4.3270 3.9990 4.0493 3.8546 1.0202 1.0170 1.0053 1.0170 1.0006 1.0187 1.0036 1.0036 1.0052 1.0340 0.9998 0.9860 1.2134 2.0785 2.1008 3.1606 3.7931 3.8749 3.9207 3.9651 4.3270 3.9990 4.0493 3.8546 1.0202 1.0170 1.0053 1.0170 1.0006 1.0187 1.0036 1.0036 1.0052 1.0340 0.9998 0.9860 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 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