Orca 5.0.2 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 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 H H H H 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 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 3 3 3 3 352.25439999999975 AuxInfo=1/0/N:21,28,16,14,12,10,8,6,5,7,9,11,25,26,23,24,13,27,19,20,15,18,22,17,4,2,3,1/CRV:13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.1,26.1,27.1/rA:60nOO1O1O1CCCCCCCCCCC3CC3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s1s15;s2s15;s18;s19;s16;s3s17s20;s19;s20;s23;s24s25;s1s4;s27;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s21;s21;s21;s23;s24;s25;s26;s28;s28;s28;/rC:1.4808,-1.7606,-2.0073;2.7738,2.456,-.4215;-.8256,-.6463,-2.747;.0488,-2.4867,-.4437;1.3495,-.0795,4.0507;.2024,.7279,3.4393;2.1385,-.9303,3.0538;-.7843,-.0905,2.6128;2.6279,-.1445,1.8457;-1.8678,.7684,1.968;3.2853,-1.0126,.7803;-2.7393,.0164,.9677;3.475,-.292,-.5646;-3.5729,-1.1153,1.5546;2.1796,.2754,-1.063;-4.4526,-1.7867,.5068;1.2445,-.4636,-1.6718;1.9037,1.7193,-.8244;.5262,2.2251,-1.0591;-.4308,1.4223,-1.6765;-5.2749,-2.9402,1.0624;-.0811,.0516,-2.1009;.1916,3.5126,-.6582;-1.7148,1.9055,-1.893;-1.0946,3.9849,-.8599;-2.0468,3.1831,-1.4769;.7068,-2.7111,-1.4128;.8309,-4.0152,-2.1329;.9549,-.7351,4.8326;2.0312,.612,4.5552;.6096,1.5314,2.8166;-.3359,1.2347,4.2462;1.5122,-1.7559,2.7018;2.9839,-1.3962,3.569;-.2594,-.6322,1.8194;-1.2358,-.8597,3.2472;1.7625,.354,1.4045;3.3076,.6554,2.1552;-2.4965,1.219,2.7439;-1.3901,1.6042,1.4446;2.6745,-1.9055,.6271;4.2596,-1.3676,1.1265;-2.1025,-.394,.1776;-3.4075,.7306,.475;3.8845,-.9891,-1.2972;4.1975,.5158,-.4523;-2.9182,-1.8685,2.0034;-4.1988,-.7316,2.3686;-3.8199,-2.1476,-.3096;-5.1205,-1.0417,.0628;-4.6323,-3.7205,1.4735;-5.9372,-2.6072,1.8635;-5.8961,-3.3987,.2924;.9386,4.1348,-.1849;-2.4485,1.2729,-2.3736;-1.3573,4.9829,-.5357;-3.0501,3.5564,-1.6326;.3058,-3.9464,-3.0867;.3865,-4.8115,-1.5436;1.871,-4.2537,-2.3503; 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 1724 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 208 Dim 1316 ENuc 2828.0239309174 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 5.105e-06 Time for diagonalization 0.388 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.364 sec Total time needed 0.761 sec 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 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 1 1 1 1 352.25439999999975 AuxInfo=1/0/N:21,28,16,14,12,10,8,6,5,7,9,11,25,26,23,24,13,27,19,20,15,18,22,17,4,2,3,1/CRV:13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.1,26.1,27.1/rA:60nOO1O1O1CCCCCCCCCCC3CC3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s1s15;s2s15;s18;s19;s16;s3s17s20;s19;s20;s23;s24s25;s1s4;s27;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s21;s21;s21;s23;s24;s25;s26;s28;s28;s28;/rC:1.4808,-1.7606,-2.0073;2.7738,2.456,-.4215;-.8256,-.6463,-2.747;.0488,-2.4867,-.4437;1.3495,-.0795,4.0507;.2024,.7279,3.4393;2.1385,-.9303,3.0538;-.7843,-.0905,2.6128;2.6279,-.1445,1.8457;-1.8678,.7684,1.968;3.2853,-1.0126,.7804;-2.7393,.0164,.9677;3.475,-.292,-.5646;-3.5729,-1.1153,1.5546;2.1796,.2754,-1.063;-4.4526,-1.7867,.5068;1.2445,-.4636,-1.6718;1.9037,1.7193,-.8244;.5262,2.2251,-1.0591;-.4308,1.4223,-1.6765;-5.2749,-2.9402,1.0624;-.0811,.0516,-2.1009;.1916,3.5126,-.6582;-1.7148,1.9055,-1.893;-1.0946,3.9849,-.8599;-2.0468,3.1831,-1.4769;.7068,-2.7111,-1.4128;.8309,-4.0152,-2.1329;.9549,-.7351,4.8326;2.0312,.612,4.5552;.6096,1.5314,2.8166;-.3359,1.2347,4.2462;1.5122,-1.7559,2.7018;2.9839,-1.3962,3.569;-.2594,-.6322,1.8194;-1.2358,-.8597,3.2472;1.7625,.354,1.4045;3.3076,.6554,2.1552;-2.4965,1.219,2.7439;-1.3901,1.6042,1.4446;2.6745,-1.9055,.6271;4.2596,-1.3676,1.1265;-2.1025,-.394,.1776;-3.4075,.7306,.475;3.8845,-.9891,-1.2972;4.1975,.5158,-.4523;-2.9182,-1.8685,2.0034;-4.1988,-.7316,2.3686;-3.8199,-2.1476,-.3096;-5.1205,-1.0417,.0628;-4.6323,-3.7205,1.4735;-5.9372,-2.6072,1.8635;-5.8961,-3.3987,.2924;.9386,4.1348,-.1849;-2.4485,1.2729,-2.3736;-1.3573,4.9829,-.5357;-3.0501,3.5564,-1.6326;.3058,-3.9464,-3.0867;.3865,-4.8115,-1.5436;1.871,-4.2537,-2.3503; 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 4 352.25439999999975 AuxInfo=1/0/N:21,28,16,14,12,10,8,6,5,7,9,11,25,26,23,24,13,27,19,20,15,18,22,17,4,2,3,1/CRV:13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.1,26.1,27.1/rA:60nOO1O1O1CCCCCCCCCCC3CC3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s1s15;s2s15;s18;s19;s16;s3s17s20;s19;s20;s23;s24s25;s1s4;s27;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s21;s21;s21;s23;s24;s25;s26;s28;s28;s28;/rC:1.4808,-1.7606,-2.0073;2.7738,2.456,-.4215;-.8256,-.6463,-2.747;.0488,-2.4867,-.4437;1.3495,-.0795,4.0507;.2024,.7279,3.4393;2.1385,-.9303,3.0538;-.7843,-.0905,2.6128;2.6279,-.1445,1.8457;-1.8678,.7684,1.968;3.2853,-1.0126,.7803;-2.7393,.0164,.9677;3.475,-.292,-.5646;-3.5729,-1.1153,1.5546;2.1796,.2754,-1.063;-4.4526,-1.7867,.5068;1.2445,-.4636,-1.6718;1.9037,1.7193,-.8244;.5262,2.2251,-1.0591;-.4308,1.4223,-1.6765;-5.2749,-2.9402,1.0624;-.0811,.0516,-2.1009;.1916,3.5126,-.6582;-1.7148,1.9055,-1.893;-1.0946,3.9849,-.8599;-2.0468,3.1831,-1.4769;.7068,-2.7111,-1.4128;.8309,-4.0152,-2.1329;.9549,-.7351,4.8326;2.0312,.612,4.5552;.6096,1.5314,2.8166;-.3359,1.2347,4.2462;1.5122,-1.7559,2.7018;2.9839,-1.3962,3.569;-.2594,-.6322,1.8194;-1.2358,-.8597,3.2472;1.7625,.354,1.4045;3.3076,.6554,2.1552;-2.4965,1.219,2.7439;-1.3901,1.6042,1.4446;2.6745,-1.9055,.6271;4.2596,-1.3676,1.1265;-2.1025,-.394,.1776;-3.4075,.7306,.475;3.8845,-.9891,-1.2972;4.1975,.5158,-.4523;-2.9182,-1.8685,2.0034;-4.1988,-.7316,2.3686;-3.8199,-2.1476,-.3096;-5.1205,-1.0417,.0628;-4.6323,-3.7205,1.4735;-5.9372,-2.6072,1.8635;-5.8961,-3.3987,.2924;.9386,4.1348,-.1849;-2.4485,1.2729,-2.3736;-1.3573,4.9829,-.5357;-3.0501,3.5564,-1.6326;.3058,-3.9464,-3.0867;.3865,-4.8115,-1.5436;1.871,-4.2537,-2.3503; 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32.5822 32.6386 32.7042 32.7304 32.9916 33.0420 33.1342 33.1749 33.2757 33.3344 33.6473 33.7869 33.8707 33.8907 34.0419 34.0700 34.1251 34.4068 34.4639 34.5545 34.6317 34.8881 34.9217 35.0199 35.2041 35.2207 35.3383 35.4440 35.6335 35.7556 35.8511 35.9734 36.0872 36.2469 36.4166 36.5554 36.6646 36.7989 36.8885 36.9750 37.1266 37.2222 37.4848 37.5466 37.5946 37.6652 37.8229 37.9933 38.1288 38.1499 38.2898 38.3609 38.6453 38.7438 38.8072 38.8913 39.0048 39.0863 39.1596 39.3355 39.3656 39.4610 39.5705 39.5962 39.7291 39.8987 40.1752 40.3252 40.4039 40.4932 40.5665 40.6089 40.9841 41.0477 41.0993 41.1865 41.3817 41.4446 41.4814 41.5046 41.6781 41.7087 41.8113 42.0817 42.1434 42.2231 42.3824 42.4458 42.5536 42.6280 42.6971 42.8449 42.8896 42.9585 43.1168 43.2039 43.3514 43.3699 43.5839 43.6769 43.7803 43.8593 43.9527 44.1837 44.2032 44.3306 44.3841 44.4496 44.7197 44.8081 44.9246 44.9618 45.1507 45.2106 45.4576 45.5050 45.7281 45.8120 45.9679 46.0769 46.2176 46.3028 46.3860 46.5299 46.5950 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