Orca 5.0.4 RELEASE 1 2 15s8p3d2f1g 20s14p4d2f1g 7s4p3d2f1g 9s6p4d2f1g 0 1 2 3 F S F F 1 2 1 1 89.0602096 AuxInfo=1/0/N:1,3,4,2/E:(1,2,3)/CRV:4.3/rA:4nFS3FF/rB:s1;s2;s2;/rC:1.2613,-.4845,-.2589;-.0014,-.0041,.464;-1.055,-.8402,-.2687;-.204,1.3317,-.2555; 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 198 RIJ-COSX (HFX calculated with COS-X)) on IntName F3S_sp_orca HFTyp RHF Charge 1 Mult 1 NEL 42 Dim 241 ENuc 204.2977708559 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 4.037e-04 Time for diagonalization 0.008 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.005 sec Total time needed 0.014 sec 9 16 9 9 89.0602096 AuxInfo=1/0/N:1,3,4,2/E:(1,2,3)/CRV:4.3/rA:4nFS3FF/rB:s1;s2;s2;/rC:1.2613,-.4845,-.2589;-.0014,-.0041,.464;-1.055,-.8402,-.2687;-.204,1.3317,-.2555; 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 89.0602096 AuxInfo=1/0/N:1,3,4,2/E:(1,2,3)/CRV:4.3/rA:4nFS3FF/rB:s1;s2;s2;/rC:1.2613,-.4845,-.2589;-.0014,-.0041,.464;-1.055,-.8402,-.2687;-.204,1.3317,-.2555; -696.58876794 204.29777086 -900.88653880 -1359.17359494 458.28705614 -1392.04384524 695.45507729 2.00163014 21.000001186646 21.000001186646 42.000002373293 -17.090955230425 -0.902760840469 -17.993716070894 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 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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 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 -2486.6965 -709.0756 -709.0716 -709.0709 -248.9314 -188.8343 -188.8341 -188.6315 -51.6519 -49.4597 -49.4511 -33.7666 -28.6461 -28.6331 -27.9130 -26.0249 -26.0086 -24.7845 -24.7742 -24.3446 -21.8176 -6.8972 -6.8556 -3.6116 -1.2645 0.0058 0.0645 0.0707 3.1471 3.2290 3.2407 3.7258 3.7469 5.3837 5.4024 6.0756 6.7822 7.9846 8.6873 8.6949 10.4611 10.4952 17.3456 17.3584 18.3210 19.4882 20.0937 20.1065 20.3927 20.9086 20.9225 23.8802 23.9098 25.1063 25.1459 26.3037 26.3146 29.5474 33.9221 33.9767 34.9959 35.0790 39.4912 40.0622 40.1667 41.3986 41.6238 41.6241 41.8498 43.3975 44.2552 44.2570 44.5624 44.6497 44.7078 49.8520 49.9039 50.8131 50.8797 53.9499 58.9851 59.0427 66.3101 67.2791 67.3098 69.0887 72.2894 72.3646 73.1492 73.1628 76.4164 77.8292 77.8440 79.0417 80.0585 80.1080 81.1071 84.5211 84.5290 87.9299 88.6273 88.6629 91.8057 92.7128 92.7769 95.2418 96.0090 96.0818 98.1406 110.1472 110.2520 110.2925 111.2407 111.2489 112.0762 113.5134 116.1568 116.1795 116.8474 121.5313 121.9537 122.1340 126.3028 126.4400 131.3840 131.4305 132.5175 135.9917 136.0423 136.9600 139.3263 139.3489 142.2188 142.3921 142.4557 143.3108 147.9527 147.9773 148.5802 157.1846 157.2886 157.3325 157.8016 158.8349 158.9302 166.1450 172.2307 172.3234 172.3951 172.4212 175.9775 176.0280 180.3467 180.3714 192.4338 196.3036 196.4150 205.9105 234.7816 234.8581 235.0298 243.8354 243.9242 308.6333 308.8855 308.8912 309.2611 309.2649 309.3009 309.4636 309.8265 309.8304 309.8331 309.8425 309.8480 309.8768 310.5698 311.4713 311.5308 312.3770 312.4454 313.6338 313.7005 313.7376 317.1768 317.1878 318.2412 319.1743 319.2448 319.6176 397.2730 397.2928 397.3056 397.5103 397.5175 397.9039 399.0436 400.9164 400.9922 402.7188 402.7226 403.3123 406.8200 406.8356 407.5280 411.1342 411.2618 411.5374 413.1674 413.1986 413.5914 431.4513 431.5007 434.0338 434.0829 434.1763 434.6994 437.0946 439.3150 439.3712 440.6657 440.8870 440.9381 443.6111 447.9088 447.9209 453.6886 454.5286 454.5427 667.8317 796.8112 803.7809 803.9639 1492.9884 1493.0111 1493.5221 2297.5933 7809.0948 7809.1200 7809.6494 12326.9101 1.0000000 0 1 2 3 F S F F -0.140565 1.421121 -0.140235 -0.140322 0 1 2 3 F S F F 0.245080 0.262270 0.245778 0.246873 0 1 2 3 F S F F 9.1406 14.5789 9.1402 9.1403 9.0000 16.0000 9.0000 9.0000 -0.1406 1.4211 -0.1402 -0.1403 1.2569 3.6608 1.2573 1.2571 1.2569 3.6608 1.2573 1.2571 0.0000 -0.0000 -0.0000 -0.0000 1.2200 1.2204 1.2204 0 1 1 2 1 3 -697.082221737 -0.001321849 -697.083543586468 -0.00208 -0.00087 -0.00295 -0.00632 -0.00209 -0.00841 0.71211 0.12703 0.83914 0.83919 2.13304