Orca 5.0.2 RELEASE 1 2 3 4 5 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s5p3d1f 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 S S S P O O C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 1 1 1 2 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 267.2638609999999 AuxInfo=1/0/N:14,15,8,9,10,12,13,11,7,5,6,4,3,1,2/E:(1,2)(3,4,5)(6,7)(10,11)/CRV:12.4,13.1/rA:36nSSS1P4OOCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s4;s4;s1;s7;s7;s7;s1s2;s5;s6;s12;s13;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:2.0638,.0299,-1.0047;-.1161,-1.5763,.5262;-1.6573,.4174,-1.7646;-1.2973,.0872,.0966;-2.5696,-.2042,1.0295;-.5683,1.2511,.9114;3.3869,-.1192,.2672;4.1524,-1.4268,.1164;4.3055,1.0596,-.0532;2.8297,.0265,1.6782;1.0743,-1.459,-.8574;-3.7629,-.8169,.5285;-.5904,2.6151,.4765;-3.6024,-2.295,.2503;-1.9324,3.2719,.7096;4.5355,-1.5523,-.8963;5.0016,-1.4413,.8037;3.5377,-2.2941,.361;3.7753,2.0107,.0166;4.7303,.9803,-1.0545;5.1304,1.0879,.6615;3.6519,.0449,2.3984;2.2602,.9486,1.7864;2.1695,-.7965,1.946;.5105,-1.5248,-1.7879;1.6927,-2.3529,-.7793;-4.5064,-.649,1.3071;-4.09,-.2918,-.3719;.1897,3.1033,1.0599;-.3057,2.666,-.5764;-2.922,-2.4764,-.5806;-3.2296,-2.8301,1.1232;-4.5724,-2.7165,-.0155;-1.8686,4.3317,.461;-2.7048,2.8321,.0789;-2.2418,3.1868,1.7508; 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 974 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 154 Dim 803 ENuc 1741.7594836421 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 1.589e-04 Time for diagonalization 0.262 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.135 sec Total time needed 0.401 sec 16 16 16 15 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 267.2638609999999 AuxInfo=1/0/N:14,15,8,9,10,12,13,11,7,5,6,4,3,1,2/E:(1,2)(3,4,5)(6,7)(10,11)/CRV:12.4,13.1/rA:36nSSS1P4OOCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s4;s4;s1;s7;s7;s7;s1s2;s5;s6;s12;s13;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:2.0638,.0299,-1.0047;-.1161,-1.5763,.5262;-1.6573,.4174,-1.7646;-1.2973,.0872,.0966;-2.5696,-.2042,1.0295;-.5683,1.2511,.9114;3.3869,-.1192,.2672;4.1524,-1.4268,.1164;4.3055,1.0596,-.0532;2.8297,.0265,1.6782;1.0743,-1.459,-.8574;-3.7629,-.8169,.5285;-.5904,2.6151,.4765;-3.6024,-2.295,.2503;-1.9324,3.2719,.7096;4.5355,-1.5523,-.8963;5.0016,-1.4413,.8037;3.5377,-2.2941,.361;3.7753,2.0107,.0166;4.7303,.9803,-1.0545;5.1304,1.0879,.6615;3.6519,.0449,2.3984;2.2602,.9485,1.7864;2.1695,-.7965,1.946;.5105,-1.5248,-1.7879;1.6927,-2.3529,-.7793;-4.5064,-.649,1.3071;-4.09,-.2918,-.3719;.1897,3.1033,1.0599;-.3057,2.666,-.5764;-2.922,-2.4764,-.5806;-3.2296,-2.8301,1.1232;-4.5724,-2.7165,-.0155;-1.8686,4.3317,.461;-2.7048,2.8321,.0789;-2.2418,3.1868,1.7508; 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 4 267.2638609999999 AuxInfo=1/0/N:14,15,8,9,10,12,13,11,7,5,6,4,3,1,2/E:(1,2)(3,4,5)(6,7)(10,11)/CRV:12.4,13.1/rA:36nSSS1P4OOCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s4;s4;s1;s7;s7;s7;s1s2;s5;s6;s12;s13;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:2.0638,.0299,-1.0047;-.1161,-1.5763,.5262;-1.6573,.4174,-1.7646;-1.2973,.0872,.0966;-2.5696,-.2042,1.0295;-.5683,1.2511,.9114;3.3869,-.1192,.2672;4.1524,-1.4268,.1164;4.3055,1.0596,-.0532;2.8297,.0265,1.6782;1.0743,-1.459,-.8574;-3.7629,-.8169,.5285;-.5904,2.6151,.4765;-3.6024,-2.295,.2503;-1.9324,3.2719,.7096;4.5355,-1.5523,-.8963;5.0016,-1.4413,.8037;3.5377,-2.2941,.361;3.7753,2.0107,.0166;4.7303,.9803,-1.0545;5.1304,1.0879,.6615;3.6519,.0449,2.3984;2.2602,.9486,1.7864;2.1695,-.7965,1.946;.5105,-1.5248,-1.7879;1.6927,-2.3529,-.7793;-4.5064,-.649,1.3071;-4.09,-.2918,-.3719;.1897,3.1033,1.0599;-.3057,2.666,-.5764;-2.922,-2.4764,-.5806;-3.2296,-2.8301,1.1232;-4.5724,-2.7165,-.0155;-1.8686,4.3317,.461;-2.7048,2.8321,.0789;-2.2418,3.1868,1.7508; 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32.1063 32.1642 32.3830 32.9188 33.1357 33.2158 33.6867 33.7320 33.8547 33.9021 34.0943 34.4782 34.5653 34.7210 34.7483 34.9168 35.0648 35.1516 35.3485 35.6156 35.7325 35.8305 36.3842 36.4837 36.8263 37.1349 37.2352 37.4956 37.7449 38.0051 38.1292 38.4157 38.5886 38.7011 39.1696 39.4579 39.6279 39.9888 40.1940 40.3787 40.5621 40.6292 40.7694 40.9260 40.9907 41.1306 41.1624 41.3519 41.6656 41.7249 41.8550 42.1022 42.2649 42.3093 42.3780 42.6027 42.7820 43.0334 43.0705 43.3801 43.4908 43.6290 43.7679 43.8658 44.0560 44.3574 44.3709 44.6052 44.7717 44.8752 44.9797 45.1201 45.2422 45.3674 45.5426 45.5961 45.7579 46.0156 46.2355 46.3674 46.6462 46.7044 46.8736 46.9576 47.0631 47.1929 47.5136 47.7447 47.9411 48.1119 48.1964 48.7117 48.7378 48.9123 49.2675 49.5379 49.9429 50.1077 50.5505 50.6678 50.8990 51.0695 51.5511 51.8229 51.8975 52.1560 52.4338 52.6082 52.9829 53.1245 53.3809 53.7674 54.1915 54.4792 54.5986 55.1071 55.1884 55.3722 55.9066 56.4791 56.6839 56.7107 57.1156 57.3017 57.4601 57.7066 57.8095 58.4554 58.6094 58.8165 59.0405 59.5403 59.6988 59.8307 60.1535 60.4437 60.8805 61.0034 61.1252 61.8350 62.1263 62.4685 62.6171 62.7800 63.0519 63.7538 64.0524 64.2475 64.4811 64.9451 65.4116 65.9140 66.2806 66.3701 66.7138 67.3833 67.6746 68.0214 68.7178 69.1988 69.6286 70.3355 70.4212 70.4737 70.8583 71.0030 71.2889 71.4080 71.6107 71.6943 72.2474 72.4600 72.8538 73.1362 73.4933 73.6171 73.8963 74.1908 74.2887 74.5919 74.7292 74.9489 75.4331 75.5922 76.0711 76.5421 76.7507 77.0961 77.1668 77.5568 78.0379 78.2204 78.5178 78.7154 78.9307 79.0900 79.2592 79.4448 79.5593 79.7596 80.3128 80.5874 80.6384 80.9247 80.9774 81.1008 81.3444 81.5831 81.9168 82.1370 82.6157 82.9076 83.0687 83.1906 83.6529 83.9158 84.1396 84.2671 84.4820 84.6983 85.0023 85.0241 85.1722 85.3287 85.4452 85.7001 85.8187 86.0253 86.2602 86.3745 86.6350 86.7258 87.0761 87.4718 87.7133 87.8940 88.2474 88.5602 88.7275 88.8897 88.9853 89.1208 89.3761 89.4373 89.6291 90.0810 90.4123 90.5543 90.6475 90.9181 91.1988 91.6523 91.7224 92.1265 92.1334 92.4650 92.7918 92.9147 93.1437 93.2588 93.4744 93.7591 93.8937 94.3103 94.5339 94.5792 94.7149 94.8547 95.1262 95.9951 96.4940 96.6408 97.3373 97.4517 97.6043 97.7405 97.7841 97.9590 98.3659 98.6366 98.8112 99.3448 99.7877 99.9122 100.0621 100.1388 100.2980 100.4027 100.6879 100.7355 100.9184 101.1215 101.3032 101.7630 101.9016 102.2295 102.4713 102.6434 102.9644 103.0656 103.4862 103.8552 104.2134 104.3436 104.7270 104.9626 105.1963 105.2678 105.5228 105.7713 106.1356 106.3624 106.4456 106.6563 106.8592 107.0156 107.4025 107.6774 107.8840 108.3188 108.8109 108.8641 108.9910 109.5702 109.7731 110.0356 110.3102 110.6372 110.7308 110.9068 111.1379 111.4895 111.5659 111.7717 111.9191 112.2651 112.5156 112.6842 113.3154 113.3820 113.5516 113.6532 113.9063 113.9587 114.0693 114.1775 114.2496 114.5635 114.7287 115.0335 115.1407 115.3444 115.5975 115.7417 115.9618 116.1795 116.4584 116.8309 117.0320 117.2867 117.3479 117.6492 117.8156 117.8665 118.1495 118.3000 118.5832 118.7824 118.9244 119.4934 119.7523 121.0230 121.1931 121.4797 122.1168 122.2999 122.3338 122.7092 122.8632 122.8717 123.2567 123.6235 123.8380 125.9579 126.3007 126.7301 126.9788 127.0853 127.7457 128.1773 128.3673 128.4648 128.6454 128.9409 129.0755 129.2452 129.3740 129.5387 129.7845 130.3857 131.4156 131.5459 132.0847 132.2678 132.8443 133.0360 133.2710 133.3205 133.5852 133.6655 133.7368 133.9511 134.1902 134.3081 134.4816 134.6447 135.1150 135.2747 136.3317 136.4487 138.0604 138.1629 138.6558 141.1118 141.4205 141.6086 141.9280 142.4011 142.5760 143.1887 143.4964 143.5884 143.9511 144.2220 144.6883 144.8434 145.0881 145.2913 145.5766 145.6462 145.8508 146.7927 146.9689 147.4502 147.7662 148.0651 148.1268 148.1527 148.2575 148.3563 148.4247 148.5265 148.7613 148.8548 149.2764 149.4860 149.7409 149.9005 150.2021 150.5256 150.6745 150.7497 150.8833 152.1999 152.2335 153.2715 153.3379 153.7138 153.9087 154.6671 154.8831 155.1421 155.7998 156.0131 156.2108 156.3440 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