Orca 5.0.4 RELEASE 1 2 15s8p3d2f1g 15s8p3d2f1g 7s4p3d2f1g 7s4p3d2f1g 0 1 2 3 F C F F 1 2 1 1 69.0059096 AuxInfo=1/0/N:2,1,3,4/E:(2,3,4)/CRV:1.3/rA:4nFC3FF/rB:s1;s2;s2;/rC:-.5904,1.0823,-.0023;-.0008,-.0001,0;-.6403,-1.054,.0024;1.2312,-.0282,-.0001; Method DFT(GTOs) Exchange B88 XAlpha 0.666667 XBeta 0.004200 Correlation LYP LDAOpt VWN-5 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.690000 ScalDFX 0.310000 ScalDFC 0.540000 ScalLDAC 0.540000 Perturbative correction 1.000000 Density functional embedding theory OFF NL short-range parameter 12.000000 RI-approximation to the Coulomb term is turned on functions 196 RIJ-COSX (HFX calculated with COS-X)) on IntName CF3_sp_orca HFTyp RHF Charge 1 Mult 1 NEL 32 Dim 228 ENuc 129.7857590019 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-05 Converg. threshold II (energy diff.) 1.000e-08 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 on SOSCFMaxIt 150 SOSCFStart 0.003300 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 250 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolG 1.000e-05 TolX 1.000e-05 TolErr 5.000e-07 Smallest eigenvalue 2.562e-04 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.004 sec Total time needed 0.011 sec 9 6 9 9 69.0059096 AuxInfo=1/0/N:2,1,3,4/E:(2,3,4)/CRV:1.3/rA:4nFC3FF/rB:s1;s2;s2;/rC:-.5904,1.0823,-.0023;-.0008,-.0001,0;-.6403,-1.054,.0024;1.2312,-.0282,-.0001; 1 1 SP DSD-BLYP D3BJ def2-QZVPP def2-QZVPP/C def2/J TightSCF output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 8 69.0059096 AuxInfo=1/0/N:2,1,3,4/E:(2,3,4)/CRV:1.3/rA:4nFC3FF/rB:s1;s2;s2;/rC:-.5904,1.0823,-.0023;-.0008,-.0001,0;-.6403,-1.054,.0024;1.2312,-.0282,-.0001; -336.67721744 129.78575900 -466.46297644 -714.32226774 247.85929130 -672.64859135 335.97137391 2.00210090 15.999998948240 15.999998948240 31.999997896479 -10.930580582044 -0.652987085617 -11.583567667661 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 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 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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 0.0000 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 0.0000 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 -710.6546 -710.6531 -710.6470 -313.7187 -54.3708 -51.7655 -51.7566 -33.3795 -31.2209 -31.2150 -29.8957 -26.8383 -26.8309 -26.2277 -26.2220 -25.5339 -7.6752 -4.2297 -1.6110 -1.1273 -1.1220 1.3572 2.6324 2.6422 4.3397 4.9472 4.9513 5.4115 5.4473 7.8078 8.7277 8.7407 8.9217 10.3693 10.5981 10.6159 13.8739 13.9126 13.9185 18.8392 18.9767 18.9818 24.1099 24.1182 32.7576 32.7955 33.5699 33.7476 35.9424 38.5160 38.5169 38.8355 38.8574 40.6285 40.6351 40.6456 40.6969 41.1095 41.1784 41.2183 43.4139 43.4237 44.7121 45.6706 49.4402 49.4547 52.7467 53.4775 53.4927 53.6488 53.6932 54.0744 65.8543 65.8938 67.4493 67.4544 69.9854 74.5490 74.5935 76.4067 77.5685 81.3658 87.0613 87.0741 102.9804 106.2072 106.2324 107.5077 107.5170 108.0455 108.3193 109.8901 113.9595 114.0075 118.1731 118.2090 120.2262 120.2497 120.3082 126.2300 126.6959 126.7233 131.3359 131.6805 131.7884 132.6709 135.5112 138.7900 138.8343 139.4763 139.5041 139.5203 143.7722 143.8188 143.9561 144.0119 147.3946 150.0961 150.1046 150.6568 151.7617 151.7665 154.9345 157.6587 157.6810 158.1476 158.2968 160.8119 160.8138 164.3422 164.3731 164.8889 164.8984 165.7590 165.7892 170.3483 170.4257 171.9528 171.9982 172.8239 176.4877 178.8783 192.5235 192.5530 203.2253 204.3129 205.1281 205.2771 205.3063 215.7202 215.9928 268.4278 268.5008 273.4727 308.1581 308.1647 308.3373 308.3504 308.3596 308.4825 308.5318 308.5358 309.2769 312.1680 312.5607 312.5835 316.7599 316.8103 317.0375 317.0773 324.0874 326.7251 326.7445 332.6884 332.7238 337.8060 338.8362 344.3645 346.1855 353.6628 353.7336 396.2730 396.2777 396.9691 397.3995 397.4019 398.1605 404.1993 404.2528 406.0988 406.1067 407.0215 407.9702 408.1272 408.1945 416.7724 426.7736 427.0390 427.0397 429.6577 429.6670 431.4004 432.2043 432.8470 432.8472 432.9737 439.6143 439.6162 441.7015 441.7163 442.9614 444.6593 447.4710 447.5769 456.8805 458.8710 459.0045 469.1359 469.1519 469.5690 768.0771 1498.8517 1498.8791 1500.2295 4027.4116 7817.3456 7817.3769 7818.5264 1.0000000 0 1 2 3 F C F F 0.026681 0.919870 0.026690 0.026760 0 1 2 3 F C F F 0.678051 -1.034493 0.677946 0.678496 0 1 2 3 F C F F 8.9733 5.0801 8.9733 8.9732 9.0000 6.0000 9.0000 9.0000 0.0267 0.9199 0.0267 0.0268 1.4852 4.2495 1.4852 1.4853 1.4852 4.2495 1.4852 1.4853 -0.0000 -0.0000 -0.0000 -0.0000 1.4164 1.4164 1.4167 0 1 1 2 1 3 -337.138316540 -0.000725684 -337.139042224400 -0.00046 -0.00163 -0.00208 -0.00009 -0.00028 -0.00037 -0.00001 -0.00002 -0.00002 0.00212 0.00538