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 O O O 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 1 1 1 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 3 276.20149999999984 AuxInfo=1/0/N:22,13,14,19,7,8,21,20,9,15,11,16,17,5,18,12,6,10,4,3,2,1/E:(2,3)(5,6)/CRV:7.3,8.3,9.3,11.3,12.3,13.3,15.3,18.3,20.1,21.1/rA:48nOO1O1CCCCCC3C3C3CCCCC3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s1;s11;s11;s12;s12;s16;s3s15s17;s16;s17;s20;s21;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s13;s13;s13;s14;s14;s14;s15;s15;s19;s19;s19;s20;s21;s22;s22;s22;/rC:-.2168,.4438,-.3071;1.1138,.2026,-2.0875;-3.6493,-2.5715,-1.1603;3.0899,1.8195,-.2193;3.4867,.3857,-.303;2.0554,.736,.0482;3.5006,2.6233,.9918;3.0334,2.6379,-1.4864;4.3784,-.2485,.7016;.9772,.4349,-.9147;4.3165,-1.5234,1.0883;-1.3605,.1631,-1.1126;5.2876,-2.0836,2.0829;3.2989,-2.4925,.5684;-1.5798,-1.3188,-1.3885;-2.5726,.6082,-.3389;-3.4965,-.3645,-.2456;-3.0121,-1.5719,-.9557;-2.6509,2.0067,.1552;-4.8187,-.352,.3606;-5.1731,.3309,1.4502;-6.5387,.314,2.048;3.5964,.0121,-1.3186;1.7704,.624,1.0881;2.8146,3.4575,1.1467;3.5094,2.0285,1.9049;4.5009,3.0401,.8574;2.7589,2.0494,-2.3582;2.3173,3.4565,-1.3913;4.0125,3.08,-1.6798;5.1615,.3774,1.1202;-1.2888,.7299,-2.0471;4.7681,-2.4862,2.9561;5.8573,-2.9105,1.6519;5.997,-1.3336,2.4302;3.7893,-3.3535,.1076;2.6858,-2.8864,1.383;2.6337,-2.0557,-.1732;-.9148,-1.9389,-.7826;-1.4204,-1.5981,-2.4291;-2.1483,2.1106,1.1193;-3.6836,2.3292,.2815;-2.1534,2.6923,-.5324;-5.5498,-1.0001,-.1135;-4.431,.9259,1.9733;-7.2213,-.3179,1.4811;-6.513,-.0529,3.0761;-6.9636,1.3195,2.0868; 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 1364 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 164 Dim 1046 ENuc 1779.9549941597 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 1.770e-05 Time for diagonalization 0.269 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.268 sec Total time needed 0.545 sec 8 8 8 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 1 276.20149999999984 AuxInfo=1/0/N:22,13,14,19,7,8,21,20,9,15,11,16,17,5,18,12,6,10,4,3,2,1/E:(2,3)(5,6)/CRV:7.3,8.3,9.3,11.3,12.3,13.3,15.3,18.3,20.1,21.1/rA:48nOO1O1CCCCCC3C3C3CCCCC3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s1;s11;s11;s12;s12;s16;s3s15s17;s16;s17;s20;s21;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s13;s13;s13;s14;s14;s14;s15;s15;s19;s19;s19;s20;s21;s22;s22;s22;/rC:-.2168,.4438,-.3071;1.1138,.2026,-2.0876;-3.6493,-2.5715,-1.1603;3.0899,1.8195,-.2193;3.4867,.3857,-.303;2.0554,.736,.0482;3.5006,2.6233,.9918;3.0334,2.6379,-1.4864;4.3784,-.2485,.7016;.9772,.4349,-.9147;4.3165,-1.5234,1.0883;-1.3605,.1631,-1.1126;5.2876,-2.0836,2.0829;3.2989,-2.4925,.5684;-1.5798,-1.3188,-1.3885;-2.5726,.6082,-.3389;-3.4965,-.3645,-.2456;-3.0121,-1.5719,-.9557;-2.6509,2.0067,.1552;-4.8187,-.352,.3606;-5.1731,.3309,1.4502;-6.5387,.314,2.048;3.5964,.0121,-1.3186;1.7704,.624,1.0881;2.8146,3.4575,1.1467;3.5094,2.0285,1.905;4.5009,3.0401,.8574;2.7589,2.0494,-2.3582;2.3173,3.4565,-1.3913;4.0125,3.08,-1.6798;5.1615,.3774,1.1202;-1.2888,.7299,-2.0471;4.7681,-2.4862,2.9561;5.8573,-2.9105,1.6519;5.997,-1.3336,2.4302;3.7893,-3.3535,.1076;2.6858,-2.8864,1.383;2.6337,-2.0557,-.1732;-.9148,-1.9389,-.7826;-1.4205,-1.5981,-2.4291;-2.1483,2.1106,1.1193;-3.6836,2.3292,.2815;-2.1534,2.6923,-.5324;-5.5498,-1.0001,-.1135;-4.431,.9259,1.9733;-7.2213,-.3179,1.4811;-6.513,-.0529,3.0761;-6.9636,1.3195,2.0868; 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 4 276.20149999999984 AuxInfo=1/0/N:22,13,14,19,7,8,21,20,9,15,11,16,17,5,18,12,6,10,4,3,2,1/E:(2,3)(5,6)/CRV:7.3,8.3,9.3,11.3,12.3,13.3,15.3,18.3,20.1,21.1/rA:48nOO1O1CCCCCC3C3C3CCCCC3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s1;s11;s11;s12;s12;s16;s3s15s17;s16;s17;s20;s21;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s13;s13;s13;s14;s14;s14;s15;s15;s19;s19;s19;s20;s21;s22;s22;s22;/rC:-.2168,.4438,-.3071;1.1138,.2026,-2.0875;-3.6493,-2.5715,-1.1603;3.0899,1.8195,-.2193;3.4867,.3857,-.303;2.0554,.736,.0482;3.5006,2.6233,.9918;3.0334,2.6379,-1.4864;4.3784,-.2485,.7016;.9772,.4349,-.9147;4.3165,-1.5234,1.0883;-1.3605,.1631,-1.1126;5.2876,-2.0836,2.0829;3.2989,-2.4925,.5684;-1.5798,-1.3188,-1.3885;-2.5726,.6082,-.3389;-3.4965,-.3645,-.2456;-3.0121,-1.5719,-.9557;-2.6509,2.0067,.1552;-4.8187,-.352,.3606;-5.1731,.3309,1.4502;-6.5387,.314,2.048;3.5964,.0121,-1.3186;1.7704,.624,1.0881;2.8146,3.4575,1.1467;3.5094,2.0285,1.9049;4.5009,3.0401,.8574;2.7589,2.0494,-2.3582;2.3173,3.4565,-1.3913;4.0125,3.08,-1.6798;5.1615,.3774,1.1202;-1.2888,.7299,-2.0471;4.7681,-2.4862,2.9561;5.8573,-2.9105,1.6519;5.997,-1.3336,2.4302;3.7893,-3.3535,.1076;2.6858,-2.8864,1.383;2.6337,-2.0557,-.1732;-.9148,-1.9389,-.7826;-1.4204,-1.5981,-2.4291;-2.1483,2.1106,1.1193;-3.6836,2.3292,.2815;-2.1534,2.6923,-.5324;-5.5498,-1.0001,-.1135;-4.431,.9259,1.9733;-7.2213,-.3179,1.4811;-6.513,-.0529,3.0761;-6.9636,1.3195,2.0868; 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96.4062 96.5391 96.6756 96.7689 96.8785 97.1190 97.1993 97.3995 97.4238 97.6397 97.7966 97.9038 97.9942 98.2164 98.4224 98.4960 98.5983 98.7886 98.9983 99.1364 99.2950 99.4270 99.5480 99.6451 99.7196 99.7427 99.9112 100.0066 100.1566 100.5765 100.6793 100.7699 100.8585 100.9747 101.1186 101.2995 101.3770 101.6575 101.7871 101.8678 102.0946 102.3205 102.4837 102.7989 102.9783 103.1298 103.2358 103.2523 103.3790 103.4211 103.9681 104.0893 104.2412 104.4567 104.8146 105.2221 105.2686 105.5064 105.7689 106.1457 106.2048 106.3096 106.3720 106.4285 106.7591 106.8820 107.3257 107.4035 107.6539 107.7877 107.9378 108.0751 108.2008 108.3811 108.4977 108.5699 108.8171 109.0412 109.2406 109.3951 109.5146 109.6086 109.7200 109.7833 109.8111 110.0636 110.1246 110.2762 110.4495 110.6827 110.7396 110.8857 111.0223 111.1133 111.2998 111.4611 111.7159 111.8114 111.9605 112.0679 112.0821 112.2407 112.4816 112.5834 112.9039 112.9585 113.1756 113.2012 113.3341 113.6267 113.9236 113.9466 114.1327 114.2590 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