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:2.8375,-1.5036,.405;-.0796,-1.1093,1.2024;-1.1199,.0818,-1.8277;-1.3533,.1036,.0877;-2.8121,-.2972,.6224;-1.1608,1.5094,.8187;3.3016,.0953,-.3814;2.4176,1.2387,.0964;4.7403,.3096,.0849;3.2537,-.0232,-1.8999;1.117,-1.7443,-.0374;-3.4525,-1.4897,.1556;-1.8376,2.6868,.3555;-4.4963,-1.1659,-.8882;-1.0438,3.8937,.7938;2.3515,1.2747,1.1829;2.8314,2.1881,-.2543;1.4083,1.1662,-.3052;5.1345,1.2277,-.3549;5.3917,-.5104,-.2211;4.8002,.4058,1.1695;3.6039,.9058,-2.3567;3.8858,-.8361,-2.2564;2.2393,-.191,-2.2647;.8737,-1.32,-1.0125;.9562,-2.8187,-.0975;-2.7151,-2.1939,-.2415;-3.9019,-1.9532,1.0341;-1.9275,2.6599,-.7339;-2.845,2.7037,.7776;-5.2333,-.4617,-.5033;-4.0385,-.7402,-1.7796;-5.0219,-2.0763,-1.1776;-.0452,3.8866,.3579;-1.5489,4.8022,.4656;-.9466,3.9358,1.878; 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 1706.3833810972 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 1.350e-04 Time for diagonalization 0.250 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.143 sec Total time needed 0.396 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:2.8375,-1.5036,.405;-.0796,-1.1093,1.2024;-1.1199,.0818,-1.8277;-1.3533,.1036,.0877;-2.8121,-.2972,.6224;-1.1608,1.5094,.8187;3.3016,.0953,-.3814;2.4176,1.2387,.0964;4.7403,.3096,.0849;3.2537,-.0232,-1.8999;1.117,-1.7443,-.0374;-3.4525,-1.4897,.1556;-1.8376,2.6868,.3555;-4.4963,-1.1659,-.8882;-1.0438,3.8937,.7938;2.3515,1.2747,1.1829;2.8314,2.1881,-.2543;1.4083,1.1662,-.3052;5.1345,1.2277,-.3549;5.3917,-.5104,-.2211;4.8002,.4058,1.1695;3.6039,.9058,-2.3567;3.8858,-.8361,-2.2564;2.2393,-.191,-2.2647;.8737,-1.32,-1.0125;.9562,-2.8187,-.0975;-2.7151,-2.1939,-.2415;-3.9019,-1.9532,1.0341;-1.9275,2.6599,-.7339;-2.845,2.7037,.7776;-5.2333,-.4617,-.5033;-4.0385,-.7402,-1.7796;-5.0219,-2.0763,-1.1776;-.0452,3.8866,.3579;-1.5489,4.8022,.4656;-.9466,3.9358,1.878; 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:2.8375,-1.5036,.405;-.0796,-1.1093,1.2024;-1.1199,.0818,-1.8277;-1.3533,.1036,.0877;-2.8121,-.2972,.6224;-1.1608,1.5094,.8187;3.3016,.0953,-.3814;2.4176,1.2387,.0964;4.7403,.3096,.0849;3.2537,-.0232,-1.8999;1.117,-1.7443,-.0374;-3.4525,-1.4897,.1556;-1.8376,2.6868,.3555;-4.4963,-1.1659,-.8882;-1.0438,3.8937,.7938;2.3515,1.2747,1.1829;2.8314,2.1881,-.2543;1.4083,1.1662,-.3052;5.1345,1.2277,-.3549;5.3917,-.5104,-.2211;4.8002,.4058,1.1695;3.6039,.9058,-2.3567;3.8858,-.8361,-2.2564;2.2393,-.191,-2.2647;.8737,-1.32,-1.0125;.9562,-2.8187,-.0975;-2.7151,-2.1939,-.2415;-3.9019,-1.9532,1.0341;-1.9275,2.6599,-.7339;-2.845,2.7037,.7776;-5.2333,-.4617,-.5033;-4.0385,-.7402,-1.7796;-5.0219,-2.0763,-1.1776;-.0452,3.8866,.3579;-1.5489,4.8022,.4656;-.9466,3.9358,1.878; 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32.1019 32.2719 32.5451 32.6696 32.9396 33.0352 33.1918 33.3880 33.6674 33.7882 33.9143 33.9382 34.3196 34.3952 34.6259 34.7073 34.8757 34.8933 35.0686 35.2173 35.3926 35.4641 35.6268 36.0961 36.4578 36.8591 37.1749 37.5309 37.7733 37.9962 38.0923 38.3268 38.3441 38.6117 38.8799 39.2953 39.5203 39.8329 39.9157 40.2071 40.4206 40.6595 40.7622 40.9901 41.0908 41.2832 41.3103 41.4305 41.5735 41.6562 41.8338 41.9301 42.2421 42.3048 42.4339 42.5566 42.6481 42.7446 42.9635 43.2056 43.3283 43.3844 43.5099 43.7608 43.8908 43.9263 44.2272 44.4428 44.5030 44.6132 44.8193 44.9839 45.2420 45.3242 45.4761 45.5238 45.7060 45.8848 46.0473 46.1281 46.2599 46.3820 46.6771 46.7096 47.0940 47.3111 47.4245 47.6715 47.9368 47.9988 48.3553 48.6893 48.8787 48.8880 49.6722 49.7278 49.8080 49.9062 50.5114 50.7810 50.9920 51.1408 51.4878 51.8381 51.9486 52.0813 52.4511 52.6148 52.6521 53.2664 53.3295 54.0494 54.2235 54.6168 54.6717 54.9111 54.9819 55.1755 55.3326 55.7003 56.1267 56.5046 56.8305 57.2467 57.4296 57.6871 57.9431 58.1457 58.5524 58.8819 58.9453 59.0913 59.3911 59.7431 60.0954 60.3935 60.4662 60.9807 61.6292 61.7440 61.8963 62.1069 62.7748 63.0184 63.3771 63.7018 64.2704 64.5496 64.5786 64.9161 65.3902 65.7967 66.1606 66.5095 66.7497 67.4128 67.5738 68.0620 68.4791 68.9161 69.4728 69.7360 70.1973 70.3917 70.7208 71.1400 71.1868 71.2752 71.4443 71.7596 71.9732 72.2886 72.4676 72.6279 72.7261 72.8724 72.9865 73.2908 73.6952 74.2038 74.5411 75.0191 75.2246 75.8600 76.0421 76.3787 76.9834 77.2181 77.2970 77.4995 77.5964 78.1052 78.5447 78.7686 78.8439 78.9654 79.1228 79.3710 79.4782 79.8731 80.1697 80.2512 80.6191 80.8790 81.0643 81.2962 81.3383 81.7307 81.8705 82.4695 82.7330 82.9081 83.3223 83.4567 83.6708 83.8393 84.0301 84.1863 84.3674 84.7060 84.7650 84.9353 85.3454 85.4894 85.5837 85.7098 85.9033 85.9805 86.0771 86.2875 86.5356 86.8118 86.9932 87.0814 87.4817 87.5580 87.8993 88.0312 88.3885 88.7000 88.7911 89.1657 89.2321 89.3499 89.4433 89.6610 89.9180 90.1383 90.3195 90.7339 91.1335 91.8638 91.9975 92.1594 92.4845 92.6210 92.6699 92.7401 93.0483 93.4784 93.5870 93.6967 93.7329 94.0392 94.1954 94.7737 94.8425 95.3741 95.6182 95.8600 96.5098 97.0166 97.1596 97.2331 97.6196 97.6590 97.8006 98.2923 98.3826 98.5822 98.7981 99.0093 99.1312 99.7283 99.8459 100.3393 100.3694 100.4930 100.6892 100.7733 100.8437 101.2259 101.2993 101.5908 101.6829 101.8945 102.1122 102.4078 102.7471 103.1275 103.2972 103.6049 104.0728 104.2907 104.4081 104.9395 105.0608 105.1913 105.2041 105.3797 105.7660 106.0274 106.3405 106.8656 106.8675 107.2345 107.3083 107.7607 108.0526 108.2364 108.6924 108.8951 109.1218 109.6758 109.9164 109.9843 110.1764 110.3993 110.6674 110.6807 111.1843 111.2722 111.3790 111.6865 112.1998 112.2955 112.6045 112.6989 112.9677 113.2078 113.3533 113.6273 113.7337 114.0084 114.1400 114.2819 114.4061 114.5108 114.6402 114.7512 114.9706 115.2366 115.9176 116.0874 116.2549 116.5095 116.6088 116.6638 117.0738 117.1702 117.3698 117.8159 117.9454 118.1492 118.3901 118.6275 118.9260 119.0849 119.3796 119.9289 120.1337 120.9070 121.0522 121.4299 121.6073 122.0802 122.3132 122.4986 122.7013 122.8715 123.1090 123.7708 124.7468 125.8108 125.8649 126.2083 126.8224 127.0262 127.4404 127.9086 128.3261 128.4134 128.9233 129.0769 129.1880 129.5156 129.5482 129.9216 130.1200 130.3327 131.5117 131.8411 132.2745 132.6117 132.7167 132.9092 133.0501 133.3024 133.4071 133.6637 133.9700 134.2585 134.3233 134.4693 134.5464 134.6558 134.8536 135.3892 135.8529 136.0562 138.0517 138.2183 138.2869 141.2328 141.4910 141.7262 142.4621 142.6694 143.0571 143.0964 143.2647 143.4103 143.5262 144.5314 144.6875 144.8650 145.0205 145.2474 145.4167 145.6623 146.3686 146.9640 147.0016 147.2438 147.4182 147.8690 147.9403 147.9709 148.0925 148.1998 148.4308 148.5242 148.8234 149.2110 149.3029 149.5321 149.8417 149.8928 150.1219 150.2566 150.4646 150.6439 150.7424 150.9969 152.0494 152.9203 153.2458 153.6083 153.6803 154.4144 154.7757 155.1243 155.5534 155.9933 156.1238 156.4054 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