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:1.9166,.1889,1.4009;.2876,-1.3169,-.7888;-2.4367,-.1112,-2.2086;-1.5217,-.3183,-.5386;-2.2479,-1.1548,.6178;-1.1759,1.0194,.2762;3.5073,.1233,.4694;3.3307,.6511,-.9504;4.4184,1.0608,1.2602;4.0959,-1.2803,.4543;1.0013,-1.2713,.8993;-3.6769,-1.2642,.6817;-.5429,2.1133,-.3977;-4.3413,.0207,1.1212;-.3508,3.2326,.5942;4.2936,.6588,-1.4678;2.643,.0392,-1.532;2.947,1.6715,-.9443;4.5991,.6897,2.269;3.993,2.0629,1.3388;5.3811,1.1529,.7534;4.1716,-1.697,1.4592;3.5148,-1.9661,-.1637;5.1011,-1.2499,.0283;1.6222,-2.1634,.9688;.2027,-1.3928,1.6299;-4.0597,-1.5842,-.2901;-3.8611,-2.0646,1.3975;.4213,1.7856,-.7957;-1.1663,2.4281,-1.2385;-3.9332,.3792,2.0654;-4.2274,.804,.3723;-5.4092,-.1528,1.2578;-1.3029,3.5725,1.0009;.2901,2.9187,1.4168;.1232,4.0796,.0977; 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 1719.0091352591 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 1.493e-04 Time for diagonalization 0.251 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.134 sec Total time needed 0.388 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:1.9166,.1889,1.4009;.2876,-1.3169,-.7888;-2.4367,-.1112,-2.2086;-1.5217,-.3183,-.5386;-2.2479,-1.1548,.6178;-1.1759,1.0194,.2762;3.5073,.1233,.4694;3.3307,.6511,-.9504;4.4184,1.0608,1.2602;4.0959,-1.2803,.4543;1.0013,-1.2713,.8993;-3.6769,-1.2642,.6817;-.5429,2.1133,-.3977;-4.3413,.0207,1.1212;-.3508,3.2326,.5942;4.2936,.6588,-1.4678;2.643,.0392,-1.532;2.947,1.6715,-.9443;4.5991,.6897,2.269;3.993,2.0629,1.3388;5.3811,1.1529,.7534;4.1716,-1.697,1.4592;3.5148,-1.9661,-.1637;5.1011,-1.2499,.0283;1.6222,-2.1634,.9688;.2027,-1.3928,1.6299;-4.0597,-1.5842,-.2901;-3.8611,-2.0646,1.3975;.4213,1.7856,-.7957;-1.1663,2.4281,-1.2385;-3.9332,.3792,2.0654;-4.2274,.804,.3723;-5.4092,-.1528,1.2578;-1.3029,3.5725,1.0009;.2901,2.9187,1.4168;.1232,4.0796,.0977; 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:1.9166,.1889,1.4009;.2876,-1.3169,-.7888;-2.4367,-.1112,-2.2086;-1.5217,-.3183,-.5386;-2.2479,-1.1548,.6178;-1.1759,1.0194,.2762;3.5073,.1233,.4694;3.3307,.6511,-.9504;4.4184,1.0608,1.2602;4.0959,-1.2803,.4543;1.0013,-1.2713,.8993;-3.6769,-1.2642,.6817;-.5429,2.1133,-.3977;-4.3413,.0207,1.1212;-.3508,3.2326,.5942;4.2936,.6588,-1.4678;2.643,.0392,-1.532;2.947,1.6715,-.9443;4.5991,.6897,2.269;3.993,2.0629,1.3388;5.3811,1.1529,.7534;4.1716,-1.697,1.4592;3.5148,-1.9661,-.1637;5.1011,-1.2499,.0283;1.6222,-2.1634,.9688;.2027,-1.3928,1.6299;-4.0597,-1.5842,-.2901;-3.8611,-2.0646,1.3975;.4213,1.7856,-.7957;-1.1663,2.4281,-1.2385;-3.9332,.3792,2.0654;-4.2274,.804,.3723;-5.4092,-.1528,1.2578;-1.3029,3.5725,1.0009;.2901,2.9187,1.4168;.1232,4.0796,.0977; 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10.0873 10.3120 10.5782 10.6255 10.9251 11.1190 11.2801 11.4394 11.5614 11.6805 11.9170 12.1217 12.4486 12.4878 12.5454 12.8819 12.9584 13.1326 13.2973 13.3918 13.4715 13.5424 13.6442 13.7401 13.8372 13.9309 13.9834 14.1687 14.2224 14.3664 14.4172 14.5290 14.5984 14.6450 14.7832 14.9090 14.9388 15.0629 15.0859 15.2012 15.3842 15.5969 15.7334 15.9651 15.9979 16.1135 16.2455 16.5500 16.7499 16.8232 16.9549 17.0779 17.3242 17.4653 17.7238 17.9357 17.9831 18.2523 18.5014 18.8895 19.0220 19.3605 19.5382 19.6616 19.7611 20.1970 20.3869 20.7191 20.7845 20.8326 21.3239 21.6930 21.8263 22.0036 22.0856 22.3099 22.5795 22.8607 23.0072 23.2864 23.4998 23.7580 23.8937 24.0373 24.2322 24.4304 24.6156 24.8082 24.8537 25.0290 25.3196 25.8283 26.3058 26.4214 26.5646 26.7226 26.7944 27.1142 27.1888 27.3375 27.6530 27.7243 27.7981 28.0342 28.0665 28.2784 28.4694 28.5217 28.8068 28.9131 29.0606 29.4490 29.5239 29.7235 29.9393 30.2117 30.3215 30.6678 30.6776 30.9062 31.1511 31.3781 31.5254 31.7368 31.9905 32.2101 32.4781 32.5249 32.8228 33.1323 33.3205 33.3841 33.6517 33.8751 33.9386 34.1229 34.2610 34.4182 34.6004 34.7323 35.0580 35.1235 35.2495 35.4128 35.5420 35.6072 35.9989 36.4634 36.6217 36.6597 37.1743 37.2515 37.3473 37.6828 37.8582 38.0143 38.3534 38.4336 38.6031 38.8361 39.2005 39.4691 39.7934 39.9754 40.2485 40.4767 40.7322 40.7859 40.8393 40.9132 41.0577 41.3451 41.3536 41.4938 41.6365 41.8721 41.9763 42.1742 42.2509 42.4763 42.5621 42.7052 42.7856 42.8960 43.1465 43.2216 43.3598 43.6137 43.6646 43.8926 44.0742 44.2422 44.3451 44.5629 44.7101 44.9057 45.0826 45.2741 45.4483 45.5436 45.6050 45.7181 45.7745 46.1223 46.2098 46.4207 46.5077 46.7836 46.8728 47.0215 47.1471 47.2845 47.5491 47.7245 48.0698 48.4554 48.6673 49.0309 49.0988 49.3296 49.6423 49.7106 50.1953 50.3780 50.4803 50.7535 50.9344 51.2856 51.7492 52.1020 52.3160 52.6479 52.7535 52.8146 52.9656 53.5313 54.2018 54.2722 54.3885 54.7419 54.7926 54.9662 55.3220 55.6033 55.7763 56.0430 56.2558 56.8201 56.8887 57.1068 57.5127 57.9846 58.1404 58.3964 58.6301 59.1867 59.4283 59.5727 60.1259 60.3528 60.6331 60.8863 61.1250 61.3446 61.4242 61.9365 62.1943 62.4640 62.9825 63.3830 63.5122 64.1636 64.2672 64.3640 64.5908 65.5507 65.6587 65.8648 66.4218 66.8597 67.3643 67.6270 68.1525 68.4077 68.6851 69.3549 69.8323 70.4473 70.4991 70.6308 71.2001 71.2481 71.4308 71.6064 71.8921 72.0823 72.4462 72.5614 72.8566 73.2859 73.4079 73.5138 73.7586 74.1397 74.2676 74.7280 75.0183 75.4363 76.0807 76.1290 76.5783 76.8420 77.2057 77.2764 77.4975 78.0377 78.2509 78.2967 78.6510 78.7625 78.8695 78.9819 79.0409 79.2463 79.6875 80.3613 80.5146 80.6707 80.8022 80.9131 81.0328 81.2176 81.5496 81.9593 82.0633 82.2911 82.7401 82.8511 83.1598 83.3254 83.6007 83.8579 84.0568 84.1431 84.6274 84.8815 85.0060 85.2357 85.3698 85.5427 85.6922 85.8068 86.0747 86.1297 86.3227 86.6005 86.7049 86.9645 87.1315 87.8376 88.0197 88.2566 88.4854 88.8230 88.9590 89.0932 89.1839 89.6228 89.6812 89.7659 89.9554 90.2016 90.2660 90.6728 90.9055 91.3797 91.5724 91.9661 92.2541 92.3462 92.5080 92.6490 92.9204 93.1121 93.3715 93.6073 93.9474 93.9755 94.2262 94.4213 94.4869 94.5561 95.0314 95.3217 96.0655 96.4435 96.7314 97.1305 97.3086 97.4545 97.8160 98.0592 98.1382 98.3538 98.7744 98.9945 99.1896 99.6326 99.9559 100.0072 100.1797 100.2476 100.4826 100.5947 100.8087 100.9546 101.0457 101.2437 101.6292 101.8653 102.1867 102.3786 102.4550 102.9169 103.1175 103.2586 103.4546 103.9694 104.1877 104.3953 104.9267 105.1322 105.2364 105.3078 105.4544 105.7576 106.1240 106.4415 106.4896 107.0477 107.4270 107.4613 107.6991 108.0204 108.1498 108.5545 108.8001 109.0430 109.5794 109.6995 110.1801 110.2427 110.4034 110.6925 110.9817 111.1976 111.5444 111.6096 111.7462 111.9369 112.3105 112.6234 113.1520 113.2463 113.4973 113.6380 113.6975 113.7851 113.9070 114.0385 114.1688 114.3328 114.4830 114.6619 114.8875 115.2122 115.4149 115.5179 115.7508 115.8750 115.9930 116.3329 116.7838 117.0787 117.2669 117.3310 117.5711 117.6909 117.9305 118.1687 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