Orca 5.0.4 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 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 O O O O O O C C C C C C C C C C C C C C 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 H H H H H H H H H H H H H H H 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 408.2745999999997 AuxInfo=1/0/N:20,15,32,31,12,9,27,28,24,7,25,19,16,17,21,30,10,22,18,11,8,23,26,13,29,14,6,3,5,4,2,1/CRV:7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.1,28.1/rA:60nOOO1OOO1CC3CC3C3CC3C3CC3C3C3C3CCC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s10;s9;s1s11;s1s3s8;s10;s11;s13;s2s17;s16s18;s12;s2;s21;s22;s22;s23;s23;s24;s25s27;s4s6s26;s5s26;s4;s5;s7;s7;s9;s9;s12;s12;s15;s15;s15;s16;s17;s19;s20;s20;s20;s21;s21;s24;s25;s27;s28;s30;s31;s31;s31;s32;s32;s32;/rC:1.7073,-.8585,.4863;-1.6787,2.3634,1.2137;3.1615,-2.4321,.069;-5.3153,-.3653,.6487;-1.2789,-2.4124,-.4252;-4.8178,-2.2996,1.6524;5.4444,-.842,.4095;4.0557,-.3025,.6039;5.8623,-.9176,-1.0637;3.7394,.9751,.9363;2.3487,1.3637,1.0415;5.9545,.4362,-1.7561;1.3701,.4076,.7946;2.9924,-1.2788,.3643;4.7633,2.0374,1.19;1.9007,2.6555,1.3534;.0127,.6868,.8391;-.3965,1.9744,1.1442;.5628,2.9624,1.407;6.3781,.3194,-3.2133;-2.6985,1.4187,.9422;-2.777,1.0383,-.5152;-3.0737,-.2684,-.9115;-2.5593,2.0135,-1.4829;-3.1328,-.5656,-2.2709;-3.304,-1.359,.0656;-2.6213,1.7049,-2.8307;-2.9079,.4082,-3.2278;-4.5319,-1.4225,.8761;-2.4285,-2.3675,.2259;-6.5509,-.3257,1.3449;-.4422,-3.5353,-.1902;6.1708,-.2436,.9606;5.4949,-1.8441,.8376;5.1645,-1.5627,-1.6034;6.8347,-1.4165,-1.1177;4.9884,.9458,-1.7012;6.666,1.0736,-1.221;5.7817,1.6721,1.1167;4.6569,2.8508,.4699;4.6349,2.4675,2.1848;2.618,3.4392,1.5549;-.6772,-.1081,.6019;.2366,3.9651,1.6475;6.4344,1.2962,-3.6938;5.6702,-.2862,-3.7814;7.3583,-.1508,-3.3062;-2.5752,.5339,1.5753;-3.6218,1.9091,1.2538;-2.3253,3.026,-1.1798;-3.3613,-1.5786,-2.5758;-2.4443,2.476,-3.5689;-2.9552,.155,-4.2787;-2.6455,-3.1709,.9279;-7.1763,-1.1859,1.1047;-6.4075,-.2944,2.4257;-7.0485,.5839,1.0186;-.3446,-3.7452,.8771;-.8308,-4.421,-.6969;.5413,-3.2936,-.5811; 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 1876 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 232 Dim 1384 ENuc 3261.1233286326 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 4.537e-06 Time for diagonalization 0.462 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.508 sec Total time needed 0.980 sec 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 408.2745999999997 AuxInfo=1/0/N:20,15,32,31,12,9,27,28,24,7,25,19,16,17,21,30,10,22,18,11,8,23,26,13,29,14,6,3,5,4,2,1/CRV:7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.1,28.1/rA:60nOOO1OOO1CC3CC3C3CC3C3CC3C3C3C3CCC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s10;s9;s1s11;s1s3s8;s10;s11;s13;s2s17;s16s18;s12;s2;s21;s22;s22;s23;s23;s24;s25s27;s4s6s26;s5s26;s4;s5;s7;s7;s9;s9;s12;s12;s15;s15;s15;s16;s17;s19;s20;s20;s20;s21;s21;s24;s25;s27;s28;s30;s31;s31;s31;s32;s32;s32;/rC:1.7073,-.8585,.4863;-1.6787,2.3634,1.2137;3.1615,-2.4321,.069;-5.3153,-.3653,.6487;-1.2789,-2.4124,-.4252;-4.8178,-2.2996,1.6524;5.4444,-.842,.4095;4.0557,-.3025,.6039;5.8623,-.9176,-1.0637;3.7394,.9751,.9363;2.3487,1.3637,1.0415;5.9545,.4362,-1.7561;1.3701,.4076,.7946;2.9924,-1.2788,.3643;4.7633,2.0374,1.19;1.9007,2.6555,1.3534;.0127,.6868,.8391;-.3965,1.9744,1.1442;.5628,2.9624,1.407;6.3781,.3194,-3.2133;-2.6985,1.4187,.9422;-2.777,1.0383,-.5152;-3.0737,-.2684,-.9115;-2.5593,2.0135,-1.4829;-3.1328,-.5656,-2.2709;-3.304,-1.359,.0656;-2.6213,1.7049,-2.8307;-2.9079,.4082,-3.2278;-4.5319,-1.4225,.8761;-2.4285,-2.3675,.2259;-6.5509,-.3257,1.3449;-.4422,-3.5353,-.1902;6.1708,-.2436,.9606;5.4949,-1.8441,.8376;5.1645,-1.5627,-1.6034;6.8347,-1.4165,-1.1177;4.9884,.9458,-1.7012;6.666,1.0736,-1.221;5.7817,1.6721,1.1167;4.6569,2.8508,.4699;4.6349,2.4675,2.1848;2.618,3.4392,1.5549;-.6772,-.1081,.6019;.2366,3.9651,1.6475;6.4344,1.2962,-3.6938;5.6702,-.2862,-3.7814;7.3583,-.1508,-3.3062;-2.5752,.5339,1.5753;-3.6218,1.9091,1.2538;-2.3253,3.026,-1.1798;-3.3613,-1.5786,-2.5758;-2.4443,2.476,-3.5689;-2.9552,.155,-4.2787;-2.6455,-3.1709,.9279;-7.1763,-1.1859,1.1047;-6.4075,-.2944,2.4257;-7.0485,.5839,1.0186;-.3446,-3.7452,.8771;-.8308,-4.421,-.6969;.5413,-3.2936,-.5811; 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 4 408.2745999999997 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17.2962 17.5122 17.5566 17.6308 17.8027 17.8922 17.9540 18.1203 18.2156 18.2480 18.4229 18.4912 18.5952 18.8215 18.9461 19.1121 19.1278 19.2320 19.2587 19.4740 19.6195 19.7631 19.8472 19.8946 20.0049 20.2067 20.2389 20.3834 20.4983 20.6841 20.8004 20.8926 21.0175 21.1312 21.1798 21.3150 21.3955 21.4408 21.6301 21.7336 21.8150 21.8988 21.9587 22.0078 22.2386 22.2607 22.4169 22.4352 22.6010 22.7147 22.8649 23.0950 23.2794 23.3490 23.3954 23.5382 23.6936 23.7582 23.8123 24.0112 24.1350 24.3934 24.4691 24.5017 24.6845 24.7557 24.8318 24.9650 25.1115 25.1544 25.1977 25.2251 25.5003 25.5716 25.6535 25.7199 25.8592 25.9526 26.1186 26.1459 26.3587 26.3826 26.5056 26.5735 26.6479 26.7225 26.9440 27.0734 27.1117 27.2644 27.3679 27.4160 27.6246 27.6936 27.7911 27.9082 28.0958 28.1524 28.2123 28.2704 28.4526 28.4633 28.7129 28.7388 28.8002 28.8472 29.0777 29.1405 29.2563 29.2940 29.3486 29.4755 29.6130 29.7054 29.7448 29.7993 29.8765 30.1557 30.2345 30.3409 30.5545 30.6209 30.6791 30.7959 30.8833 31.0192 31.1016 31.1519 31.2295 31.4466 31.4997 31.6580 31.7114 31.8251 32.0692 32.0870 32.2184 32.2848 32.4575 32.4981 32.6540 32.7150 32.8078 32.9868 33.0328 33.1844 33.2625 33.5033 33.5829 33.8937 33.9334 34.0415 34.0904 34.2759 34.3190 34.5235 34.6146 34.7380 34.8279 34.9104 35.1012 35.2020 35.3327 35.4376 35.4893 35.5302 35.6210 35.8358 36.0132 36.1743 36.2520 36.3780 36.4177 36.4973 36.6966 37.0169 37.1618 37.2012 37.2913 37.4925 37.5182 37.5964 37.9002 38.0525 38.0950 38.2181 38.3302 38.4273 38.5656 38.6037 38.6416 38.8366 38.9632 39.1184 39.1904 39.2963 39.4890 39.5825 39.6724 39.7876 39.8912 39.9266 40.0187 40.2703 40.4119 40.4495 40.4824 40.5699 40.7305 40.8693 40.9326 41.0311 41.1168 41.1945 41.3653 41.5090 41.5659 41.6531 41.7715 41.9184 41.9658 42.0240 42.2608 42.3289 42.5339 42.5785 42.7331 42.7806 42.9669 43.0339 43.2284 43.3314 43.3657 43.4586 43.5573 43.6546 43.7526 43.8576 44.0745 44.2401 44.3212 44.3801 44.4573 44.5800 44.6844 44.8504 44.9429 45.0034 45.0855 45.2541 45.3626 45.4701 45.6132 45.7753 45.8060 45.8579 46.0407 46.1049 46.2443 46.2855 46.4722 46.5849 46.6460 46.7824 46.9454 47.1204 47.2680 47.4228 47.6218 47.7350 47.9739 48.0569 48.1153 48.1936 48.3308 48.5615 48.6415 48.6982 49.0244 49.0796 49.1812 49.3264 49.4978 49.7316 49.7907 50.1065 50.2023 50.3187 50.4728 50.4957 50.7367 50.8455 51.0889 51.1653 51.3786 51.4218 51.7181 51.9980 52.0454 52.2100 52.6617 52.9654 52.9702 53.1268 53.4903 53.6261 54.0714 54.2008 54.3573 54.5283 54.8314 55.1891 55.2770 55.5585 55.6411 55.9733 56.2152 56.3321 56.3734 56.5944 56.7450 57.0455 57.0960 57.3958 57.5200 57.9570 58.0512 58.1596 58.2843 58.4882 58.5596 58.8477 59.0431 59.1536 59.2961 59.4072 59.4737 59.6434 59.8099 59.9591 60.3072 60.4543 60.5761 60.7703 60.9346 61.2149 61.3457 61.5695 61.6210 61.8032 62.0109 62.0935 62.3034 62.6981 62.7559 62.7605 63.0863 63.2282 63.4550 63.5605 63.8183 63.9577 64.1608 64.2647 64.3251 64.8364 65.0934 65.1283 65.4735 65.8917 65.9718 66.0529 66.3127 66.4955 66.8440 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