Orca 5.0.4 RELEASE 1 2 3 4 20s14p4d2f1g 20s14p4d2f1g 15s8p3d2f1g 7s3p2d1f 9s6p4d2f1g 9s6p4d2f1g 7s4p3d2f1g 4s3p2d1f 0 1 2 3 4 5 6 7 8 P S F F P H H H H 1 2 3 3 1 4 4 4 4 132.0093284 AuxInfo=1/0/N:3,4,1,5,2/E:(1,2)(3,4)/rA:9nPSFFPHHHH/rB:s1;s2;s2;s2;s1;s1;s5;s5;/rC:1.8363,-.3503,-.2581;-.0727,.6397,.0246;-.3382,.5472,-1.6873;.2211,.5014,1.7271;-1.7105,-.7695,.2132;1.6568,-1.3182,.7524;1.4233,-1.2061,-1.3008;-1.2957,-1.6228,-.8308;-1.1318,-1.5552,1.2317; 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 295 RIJ-COSX (HFX calculated with COS-X)) on IntName F2H4P2S_sp_orca HFTyp RHF Charge 0 Mult 1 NEL 68 Dim 444 ENuc 413.3604611971 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 1.987e-04 Time for diagonalization 0.031 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.022 sec Total time needed 0.054 sec 15 16 9 9 15 1 1 1 1 132.0093284 AuxInfo=1/0/N:3,4,1,5,2/E:(1,2)(3,4)/rA:9nPSFFPHHHH/rB:s1;s2;s2;s2;s1;s1;s5;s5;/rC:1.8363,-.3503,-.2581;-.0727,.6397,.0246;-.3382,.5472,-1.6873;.2211,.5014,1.7271;-1.7105,-.7695,.2132;1.6568,-1.3182,.7524;1.4233,-1.2061,-1.3008;-1.2957,-1.6228,-.8308;-1.1318,-1.5552,1.2317; 0 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 8 132.0093284 AuxInfo=1/0/N:3,4,1,5,2/E:(1,2)(3,4)/rA:9nPSFFPHHHH/rB:s1;s2;s2;s2;s1;s1;s5;s5;/rC:1.8363,-.3503,-.2581;-.0727,.6397,.0246;-.3382,.5472,-1.6873;.2211,.5014,1.7271;-1.7105,-.7695,.2132;1.6568,-1.3182,.7524;1.4233,-1.2061,-1.3008;-1.2957,-1.6228,-.8308;-1.1318,-1.5552,1.2317; -1281.77034865 413.36046120 -1695.13080985 -2599.26161381 904.13080396 -2562.38109681 1280.61074816 2.00090551 33.999958845944 33.999958845944 67.999917691889 -28.518782447948 -1.449550956045 -29.968333403993 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 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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 -2473.9500 -2146.6116 -2146.6104 -697.6256 -697.6133 -236.6231 -195.2015 -195.2001 -176.6003 -176.4060 -176.3350 -140.6888 -140.6875 -140.6828 -140.6812 -140.6800 -140.6790 -38.2812 -37.9539 -25.8169 -22.0768 -20.6423 -17.5434 -16.0102 -15.5544 -15.3466 -15.2863 -13.3407 -13.1196 -12.8648 -12.7066 -11.1386 -10.3838 -9.5138 0.0736 0.8770 1.5597 1.6333 2.5288 2.6869 3.5736 3.8916 3.9221 3.9655 4.4310 4.8930 4.9991 5.7038 5.8640 6.6018 6.9921 7.4537 7.8290 8.1302 8.4524 8.6985 9.0339 9.1824 9.2757 9.7001 11.0921 11.3403 11.7967 12.4342 12.7150 13.1319 13.2403 13.4890 13.5409 14.1159 14.2641 14.6642 15.1370 15.6590 15.7979 16.8812 16.8900 18.0984 19.0748 19.6063 20.4225 21.1437 21.4370 21.8964 22.0265 22.3217 22.6702 22.8819 23.5064 23.6728 24.4236 24.7031 25.2002 25.3428 25.6769 26.2040 26.4349 26.4602 26.9343 27.2779 27.7207 28.3716 28.8584 29.1559 29.2669 29.8431 30.3430 30.3987 30.5755 30.6411 30.9936 31.4896 31.6126 32.2144 32.5004 33.0364 33.7438 33.9928 34.2363 34.7777 35.4428 36.0149 36.2550 36.9393 37.6123 37.7118 40.0875 40.3001 40.5470 40.6915 42.2668 43.2397 43.5007 43.6731 44.0158 44.6203 46.3499 46.6390 47.0505 47.9136 48.8823 48.9677 49.7123 50.6345 51.1426 51.7886 52.4082 52.7301 53.0654 53.3299 53.9328 54.4061 54.4270 55.5955 56.8493 58.0941 58.1996 58.3128 59.1203 59.3188 60.1182 60.2519 61.2940 61.9379 62.0552 62.1582 62.3213 62.5415 64.2039 65.4789 65.5496 65.7075 66.2137 66.7934 67.0410 67.5618 67.6810 68.9030 69.8818 69.9645 70.1924 70.5866 71.4301 71.7238 72.2729 72.4194 73.9176 73.9842 74.1728 74.6494 75.0623 75.0914 75.5514 76.2232 77.0441 77.2660 77.6526 77.7995 78.8631 79.0892 80.1023 80.1587 80.3841 80.8810 81.0439 81.2792 82.2062 82.7057 82.9796 83.3115 83.9755 84.0951 84.1929 84.8989 85.2937 86.0180 87.0112 87.8613 88.2322 88.4393 89.9344 90.4126 90.8275 92.1185 92.6333 93.6337 93.9796 94.1024 95.2927 95.4416 96.4979 96.6384 96.6972 98.2882 98.9834 99.8696 100.5837 101.1386 101.3930 101.6207 102.0633 102.9508 103.9337 104.4657 104.7813 105.4165 106.0910 107.2136 108.5659 109.1978 109.4846 110.1360 110.3820 112.1837 113.8794 114.8357 115.0684 116.1867 117.1477 117.2512 119.7043 120.3693 121.1042 122.8872 123.1304 123.3302 124.1179 126.6656 127.7063 129.2183 129.4586 129.6222 130.8892 132.7478 133.4277 135.7018 143.6080 144.1268 148.0775 148.5063 149.2356 150.7046 150.9835 154.9823 158.9346 159.7887 161.3556 161.6351 162.1937 162.8732 163.4345 163.4426 164.2000 164.2367 164.4243 165.0694 166.9334 167.9721 168.8693 168.8853 171.7699 172.1925 173.6642 173.8502 173.9895 177.3698 177.5877 177.6655 177.8176 177.9278 178.7139 180.3144 181.8277 182.5505 182.8177 183.2273 183.2359 183.6912 184.0641 184.5983 184.7501 185.3186 185.7185 189.8612 190.5630 191.0566 193.8933 194.9203 204.4634 206.8477 209.3576 210.5357 210.7446 210.8089 211.4213 211.6538 213.0596 213.5767 214.7034 216.1716 218.5191 220.8952 220.9275 221.5788 222.0333 222.5984 222.9062 223.5789 223.7742 224.6981 226.0389 226.4352 228.2612 228.5601 228.9947 229.2456 230.8030 237.6272 237.9427 240.0141 240.2941 240.7717 241.2843 245.3576 245.9696 248.3077 249.3084 249.3950 249.6206 250.5669 250.9288 251.7652 260.3099 272.6184 273.0059 274.5748 280.0597 280.1162 320.1011 320.1109 320.1213 320.1385 320.1729 320.4729 320.5033 320.5236 320.5427 320.6891 320.7823 320.8317 321.3192 321.3510 323.8621 325.3635 325.7891 328.4344 408.7505 408.8925 409.0121 409.0193 410.0133 410.4363 410.6931 410.8683 413.5442 413.6545 418.0153 419.3057 420.2877 420.2930 430.1584 444.1778 444.1961 445.2392 445.4786 446.7990 450.5402 451.8359 451.9879 452.6288 464.3608 466.6142 502.8353 508.0971 508.7216 509.6110 514.0010 514.1892 571.8754 574.3696 684.9996 803.4016 807.3052 812.7532 1498.6073 1501.0163 1949.8007 1952.2368 2315.9095 7813.3441 7816.2879 10459.6564 10463.7349 12349.6670 0.0000000 0 1 2 3 4 5 6 7 8 P S F F P H H H H 0.130850 0.575795 -0.494692 -0.493347 0.130419 0.036569 0.038455 0.036358 0.039591 0 1 2 3 4 5 6 7 8 P S F F P H H H H 0.444639 0.107063 -0.165423 -0.164758 0.444638 -0.165638 -0.167414 -0.165537 -0.167570 0 1 2 3 4 5 6 7 8 P S F F P H H H H 14.8691 15.4242 9.4947 9.4933 14.8696 0.9634 0.9615 0.9636 0.9604 15.0000 16.0000 9.0000 9.0000 15.0000 1.0000 1.0000 1.0000 1.0000 0.1309 0.5758 -0.4947 -0.4933 0.1304 0.0366 0.0385 0.0364 0.0396 2.9645 3.1545 0.6967 0.6977 2.9638 0.9996 0.9998 0.9993 0.9997 2.9645 3.1545 0.6967 0.6977 2.9638 0.9996 0.9998 0.9993 0.9997 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.9307 0.9744 0.9741 0.6166 0.6192 0.9305 0.9742 0.9739 0 1 0 5 0 6 1 2 1 3 1 4 4 7 4 8 -1282.322583318 -0.009588763 -1282.332172080382 0.61035 -0.47704 0.13331 -5.33923 4.15801 -1.18121 -0.13566 0.10626 -0.02940 1.18908 3.02239