Orca 5.0.2 RELEASE 1 2 3 4 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s3p2d1f 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 O O O O N 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 1 1 1 1 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 366.2610999999997 AuxInfo=1/0/N:11,12,14,15,29,27,28,22,20,25,26,23,19,18,17,24,21,16,6,8,9,13,7,10,5,3,4,2,1/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.3,16.3,17.3,22.3,25.1,26.1/rA:54nOOO1ON1CCCCCCCC3CCCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s1s6;s1s9;s7;s7;s2s3s8;s10;s10;s2;s16;s5s16;s17;s17;s4s19;s20;s21s22;s4;s24;s24;s25;s26;s27s28;s6;s8;s9;s11;s11;s11;s12;s12;s12;s14;s14;s14;s15;s15;s15;s16;s19;s20;s22;s23;s25;s26;s27;s28;s29;/rC:-2.4714,3.508,.3372;-1.2002,-1.5963,-.5435;-2.5047,-.6648,1.0117;3.4763,.3796,.9178;.6225,-4.3456,-.7379;-3.0207,1.5266,-1.0238;-4.0829,.5427,-1.3671;-2.6409,.0707,-1.2666;-2.8701,2.1496,.3286;-1.566,2.5483,.8633;-5.1249,.1182,-.3607;-4.6259,.5929,-2.777;-2.1522,-.7337,-.1349;-1.3668,2.587,2.3554;-.3016,2.3315,.073;-.5868,-2.3734,.4773;.3931,-1.5715,1.3013;.0873,-3.4718,-.2193;1.4932,-.9908,.677;.1772,-1.4025,2.6578;2.3874,-.2438,1.4312;1.0805,-.6549,3.4014;2.1804,-.0766,2.7986;3.8346,.1714,-.3889;3.6919,1.217,-1.2864;4.3718,-1.0438,-.7892;4.099,1.0445,-2.6015;4.7646,-1.2078,-2.1085;4.6298,-.1672,-3.0169;-2.7187,2.1907,-1.8275;-2.1473,-.1452,-2.2066;-3.6481,1.9088,1.0507;-4.7627,.065,.6612;-5.9594,.8211,-.3858;-5.5181,-.8662,-.6194;-3.8705,.909,-3.4975;-5.456,1.2985,-2.8397;-4.9949,-.3855,-3.0888;-2.3056,2.7559,2.8822;-.6756,3.3843,2.635;-.9464,1.6419,2.7012;.4101,3.135,.2734;-.4742,2.3,-1.0014;.1733,1.3952,.3678;-1.3444,-2.81,1.136;1.6439,-1.125,-.3873;-.6929,-1.8371,3.1309;.9217,-.5176,4.4626;2.8857,.509,3.3733;3.274,2.1576,-.9515;4.4816,-1.8515,-.0767;3.9952,1.8613,-3.3034;5.1805,-2.1547,-2.4255;4.9407,-.3004,-4.0443; 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 1696 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 208 Dim 1249 ENuc 2794.4596030031 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 6.029e-06 Time for diagonalization 0.359 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.344 sec Total time needed 0.712 sec 8 8 8 8 7 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 1 366.2610999999997 AuxInfo=1/0/N:11,12,14,15,29,27,28,22,20,25,26,23,19,18,17,24,21,16,6,8,9,13,7,10,5,3,4,2,1/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.3,16.3,17.3,22.3,25.1,26.1/rA:54nOOO1ON1CCCCCCCC3CCCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s1s6;s1s9;s7;s7;s2s3s8;s10;s10;s2;s16;s5s16;s17;s17;s4s19;s20;s21s22;s4;s24;s24;s25;s26;s27s28;s6;s8;s9;s11;s11;s11;s12;s12;s12;s14;s14;s14;s15;s15;s15;s16;s19;s20;s22;s23;s25;s26;s27;s28;s29;/rC:-2.4714,3.508,.3372;-1.2002,-1.5963,-.5435;-2.5047,-.6648,1.0117;3.4763,.3796,.9178;.6225,-4.3456,-.7379;-3.0207,1.5266,-1.0238;-4.0829,.5427,-1.3671;-2.6409,.0707,-1.2666;-2.8701,2.1496,.3286;-1.566,2.5483,.8633;-5.1249,.1182,-.3607;-4.6259,.5929,-2.777;-2.1522,-.7337,-.1349;-1.3668,2.587,2.3554;-.3016,2.3315,.073;-.5868,-2.3734,.4773;.3931,-1.5715,1.3012;.0873,-3.4718,-.2193;1.4932,-.9908,.677;.1772,-1.4025,2.6578;2.3874,-.2438,1.4312;1.0805,-.6549,3.4014;2.1804,-.0766,2.7986;3.8346,.1714,-.3889;3.6919,1.217,-1.2864;4.3718,-1.0438,-.7892;4.099,1.0445,-2.6015;4.7646,-1.2078,-2.1085;4.6298,-.1672,-3.0169;-2.7187,2.1907,-1.8275;-2.1473,-.1452,-2.2066;-3.6481,1.9088,1.0507;-4.7627,.065,.6612;-5.9594,.8211,-.3858;-5.5181,-.8662,-.6194;-3.8705,.909,-3.4975;-5.456,1.2985,-2.8397;-4.9949,-.3855,-3.0888;-2.3056,2.7559,2.8822;-.6756,3.3843,2.635;-.9464,1.6419,2.7012;.4101,3.135,.2734;-.4742,2.3,-1.0014;.1733,1.3952,.3678;-1.3444,-2.81,1.136;1.6439,-1.125,-.3873;-.6929,-1.8371,3.1309;.9217,-.5176,4.4626;2.8857,.509,3.3733;3.274,2.1576,-.9515;4.4816,-1.8515,-.0767;3.9952,1.8613,-3.3034;5.1805,-2.1547,-2.4255;4.9407,-.3004,-4.0443; 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 4 366.2610999999997 AuxInfo=1/0/N:11,12,14,15,29,27,28,22,20,25,26,23,19,18,17,24,21,16,6,8,9,13,7,10,5,3,4,2,1/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.3,16.3,17.3,22.3,25.1,26.1/rA:54nOOO1ON1CCCCCCCC3CCCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s1s6;s1s9;s7;s7;s2s3s8;s10;s10;s2;s16;s5s16;s17;s17;s4s19;s20;s21s22;s4;s24;s24;s25;s26;s27s28;s6;s8;s9;s11;s11;s11;s12;s12;s12;s14;s14;s14;s15;s15;s15;s16;s19;s20;s22;s23;s25;s26;s27;s28;s29;/rC:-2.4714,3.508,.3372;-1.2002,-1.5963,-.5435;-2.5047,-.6648,1.0117;3.4763,.3796,.9178;.6225,-4.3456,-.7379;-3.0207,1.5266,-1.0238;-4.0829,.5427,-1.3671;-2.6409,.0707,-1.2666;-2.8701,2.1496,.3286;-1.566,2.5483,.8633;-5.1249,.1182,-.3607;-4.6259,.5929,-2.777;-2.1522,-.7337,-.1349;-1.3668,2.587,2.3554;-.3016,2.3315,.073;-.5868,-2.3734,.4773;.3931,-1.5715,1.3013;.0873,-3.4718,-.2193;1.4932,-.9908,.677;.1772,-1.4025,2.6578;2.3874,-.2438,1.4312;1.0805,-.6549,3.4014;2.1804,-.0766,2.7986;3.8346,.1714,-.3889;3.6919,1.217,-1.2864;4.3718,-1.0438,-.7892;4.099,1.0445,-2.6015;4.7646,-1.2078,-2.1085;4.6298,-.1672,-3.0169;-2.7187,2.1907,-1.8275;-2.1473,-.1452,-2.2066;-3.6481,1.9088,1.0507;-4.7627,.065,.6612;-5.9594,.8211,-.3858;-5.5181,-.8662,-.6194;-3.8705,.909,-3.4975;-5.456,1.2985,-2.8397;-4.9949,-.3855,-3.0888;-2.3056,2.7559,2.8822;-.6756,3.3843,2.635;-.9464,1.6419,2.7012;.4101,3.135,.2734;-.4742,2.3,-1.0014;.1733,1.3952,.3678;-1.3444,-2.81,1.136;1.6439,-1.125,-.3873;-.6929,-1.8371,3.1309;.9217,-.5176,4.4626;2.8857,.509,3.3733;3.274,2.1576,-.9515;4.4816,-1.8515,-.0767;3.9952,1.8613,-3.3034;5.1805,-2.1547,-2.4255;4.9407,-.3004,-4.0443; 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174.4528 175.2973 176.4269 176.9680 179.0120 180.1174 182.3550 183.0205 184.7387 186.4138 186.9177 187.0151 187.8812 189.8741 190.2301 191.1951 191.5166 192.7743 193.2715 193.4964 195.7368 196.3656 197.3242 199.7417 201.2314 202.7460 205.1966 206.9968 207.3972 619.8825 623.2087 624.6750 625.9128 630.7018 631.9435 632.5127 632.9965 633.9427 634.7399 635.2788 635.6187 636.5478 637.1295 637.6529 640.6076 642.3178 644.0266 647.3294 647.9157 650.6621 651.7217 657.4224 658.2031 876.8638 1202.9041 1207.6806 1213.7958 1215.9601 0.0000000 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 O O O O N 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 -0.379531 -0.262079 -0.384165 -0.289041 -0.002394 -0.120138 0.084698 -0.076341 0.120431 0.213370 -0.277796 -0.235870 0.311276 -0.231334 -0.245109 0.347838 -0.000100 -0.264947 -0.202281 -0.136570 0.242355 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1.0065 1.0055 1.0089 1.0095 1.0297 1.0191 1.0250 1.0197 0.9997 1.0132 1.0108 1.0053 0.9995 0.9994 0.9997 2.0407 2.1352 2.1041 2.1175 3.1236 3.8191 3.7957 3.8496 4.0090 3.8847 3.9124 3.8986 4.1699 3.9326 3.9280 3.8317 3.6761 4.0326 3.8946 3.9569 3.8111 3.9455 4.0087 3.8032 4.0237 3.9847 3.9467 3.9435 3.9468 1.0212 1.0315 1.0020 1.0217 0.9986 1.0029 1.0077 1.0043 1.0042 1.0167 1.0065 1.0055 1.0089 1.0095 1.0297 1.0191 1.0250 1.0197 0.9997 1.0132 1.0108 1.0053 0.9995 0.9994 0.9997 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.9983 0.9288 1.1282 0.8764 1.8905 1.0360 0.9046 3.0642 0.9578 0.8598 0.9057 1.0174 0.8963 0.9431 0.9400 1.0070 1.0303 1.0476 0.9892 0.9401 0.9372 0.9937 0.9911 0.9877 0.9827 0.9932 0.9944 0.9943 0.9956 0.9764 0.9953 0.9974 0.9725 0.8941 0.9294 0.9970 1.3504 1.3951 1.3540 0.9550 1.4201 0.9757 1.3763 1.4657 0.9891 0.9772 1.4239 1.3789 1.4303 0.9728 1.4343 0.9749 1.4312 0.9733 1.4259 0.9706 0.9751 0 8 0 9 1 12 1 15 2 12 3 20 3 23 4 17 5 6 5 7 5 8 5 29 6 7 6 10 6 11 7 12 7 30 8 9 8 31 9 13 9 14 10 32 10 33 10 34 11 35 11 36 11 37 13 38 13 39 13 40 14 41 14 42 14 43 15 16 15 17 15 44 16 18 16 19 18 20 18 45 19 21 19 46 20 22 21 22 21 47 22 48 23 24 23 25 24 26 24 49 25 27 25 50 26 28 26 51 27 28 27 52 28 53 -0.031646059 -1285.333782793306 -16.91950 16.72232 -0.19718 13.98411 -13.57264 0.41148 -3.80386 3.70184 -0.10203 0.46755 1.18841