Orca 5.0.4 RELEASE 1 2 3 4 5 15s8p3d2f1g 15s8p3d2f1g 15s8p3d2f1g 15s8p3d2f1g 7s3p2d1f 7s4p3d2f1g 7s4p3d2f1g 7s4p3d2f1g 7s4p3d2f1g 4s3p2d1f 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 F N F C N C C C C C O H H H H H H 1 2 1 3 2 3 3 3 3 3 4 5 5 5 5 5 5 154.0738064 AuxInfo=1/0/N:8,7,9,6,10,4,1,3,5,2,11/E:(2,3)(4,5)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,11.1/rA:17nFNFC3NC3C3CC3C3O1HHHHHH/rB:s1;s2;s2;s4;s5;s6;s7;s8;s5s9;s4;s6;s7;s8;s8;s9;s10;/rC:2.8225,-.2245,1.0915;1.6172,-.6426,.6489;1.8958,-1.1702,-.6006;.8442,.574,.3506;-.4439,.2702,.036;-1.0109,-1.0139,.1342;-2.2505,-1.2691,-.2621;-3.1581,-.2465,-.8659;-2.5193,1.1044,-.8173;-1.2774,1.3148,-.4026;1.3172,1.668,.4232;-.3978,-1.7737,.5904;-2.6218,-2.2754,-.1246;-4.1167,-.2329,-.3357;-3.4093,-.515,-1.8992;-3.0944,1.9622,-1.138;-.8305,2.2959,-.3775; 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 605 RIJ-COSX (HFX calculated with COS-X)) on IntName C6F2H6N2O_sp_orca HFTyp RHF Charge 0 Mult 1 NEL 82 Dim 807 ENuc 628.5642783493 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 2.659e-05 Time for diagonalization 0.150 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.112 sec Total time needed 0.264 sec 9 7 9 6 7 6 6 6 6 6 8 1 1 1 1 1 1 154.0738064 AuxInfo=1/0/N:8,7,9,6,10,4,1,3,5,2,11/E:(2,3)(4,5)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,11.1/rA:17nFNFC3NC3C3CC3C3O1HHHHHH/rB:s1;s2;s2;s4;s5;s6;s7;s8;s5s9;s4;s6;s7;s8;s8;s9;s10;/rC:2.8225,-.2245,1.0915;1.6172,-.6426,.6489;1.8958,-1.1702,-.6006;.8442,.574,.3506;-.4439,.2702,.036;-1.0109,-1.0139,.1342;-2.2505,-1.2691,-.2621;-3.1581,-.2465,-.8659;-2.5193,1.1044,-.8173;-1.2774,1.3148,-.4026;1.3172,1.668,.4232;-.3978,-1.7737,.5904;-2.6218,-2.2754,-.1246;-4.1167,-.2329,-.3357;-3.4093,-.515,-1.8992;-3.0944,1.9622,-1.138;-.8305,2.2959,-.3775; 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 8 154.0738064 AuxInfo=1/0/N:8,7,9,6,10,4,1,3,5,2,11/E:(2,3)(4,5)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,11.1/rA:17nFNFC3NC3C3CC3C3O1HHHHHH/rB:s1;s2;s2;s4;s5;s6;s7;s8;s5s9;s4;s6;s7;s8;s8;s9;s10;/rC:2.8225,-.2245,1.0915;1.6172,-.6426,.6489;1.8958,-1.1702,-.6006;.8442,.574,.3506;-.4439,.2702,.036;-1.0109,-1.0139,.1342;-2.2505,-1.2691,-.2621;-3.1581,-.2465,-.8659;-2.5193,1.1044,-.8173;-1.2774,1.3148,-.4026;1.3172,1.668,.4232;-.3978,-1.7737,.5904;-2.6218,-2.2754,-.1246;-4.1167,-.2329,-.3357;-3.4093,-.515,-1.8992;-3.0944,1.9622,-1.138;-.8305,2.2959,-.3775; -615.06317478 628.56427835 -1243.62745313 -2090.70075252 847.07329939 -1228.75173767 613.68856289 2.00223992 41.000051883134 41.000051883134 82.000103766269 -23.285698576625 -1.565544996159 -24.851243572783 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 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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 -700.3863 -700.3369 -544.8809 -416.3454 -412.8215 -299.5692 -296.2653 -296.1213 -295.3108 -295.1669 -295.1464 -42.7789 -40.1876 -35.8574 -32.7009 -28.7534 -27.3360 -26.1500 -23.6533 -21.7479 -21.1403 -20.0854 -19.5659 -18.9056 -17.6561 -16.9311 -16.8720 -16.4850 -16.0546 -15.7487 -15.5973 -15.4189 -15.3300 -14.8132 -13.3806 -12.8031 -12.5366 -12.3367 -11.0632 -9.9291 -7.9393 1.1282 1.6833 1.7581 2.3480 2.5716 2.7825 3.1663 3.3793 3.4404 3.8180 4.2260 4.5755 4.6531 5.0600 5.2284 5.6111 5.8355 6.0112 6.3510 6.4227 6.7505 7.0838 7.2332 7.6363 7.8112 8.4506 8.5413 8.5899 8.6891 8.8455 9.4198 9.5682 9.6828 10.0023 10.1237 10.1638 10.7415 10.8818 11.1666 11.2082 11.4264 11.6146 11.9151 12.1984 12.4202 12.6474 12.9661 13.1327 13.2061 13.5691 13.7372 13.8626 14.2747 14.5001 14.6795 15.1378 15.1860 15.5129 15.7425 16.3812 16.6516 16.8071 17.0441 17.1812 17.6805 17.8231 18.0417 18.3845 18.6354 18.9948 19.3235 19.9137 20.4893 20.5381 20.6981 20.9984 21.3094 21.5223 21.9435 22.1174 22.4473 22.8004 22.9574 23.1943 23.9359 24.1325 24.2360 24.4566 24.6433 24.8134 25.0133 25.2871 25.7405 25.8703 26.3129 26.4167 26.5418 26.9000 27.1353 27.3746 27.4620 28.0306 28.4394 28.6929 28.9572 29.2453 29.5004 29.7659 30.0616 30.5500 30.7340 31.0718 31.5304 31.6411 31.8512 31.9547 32.2966 32.5126 32.8295 33.2891 33.6302 33.9967 34.5597 34.6922 34.7696 35.1698 35.2750 35.6832 36.3136 36.8422 36.9469 37.2067 38.1219 38.8685 39.0909 39.3819 39.6700 39.7858 41.1782 41.5523 41.7768 41.9942 42.1409 42.4625 42.5340 42.8634 43.7262 43.7744 44.4987 44.9869 45.4096 45.6287 46.1361 46.3462 46.7366 47.2470 47.7314 48.0452 48.4483 48.7521 49.0304 49.4260 49.6222 49.8876 50.1261 50.5156 50.6150 50.7938 51.0264 51.1136 51.8528 52.1700 52.6586 52.9240 53.4154 53.6004 53.8726 53.9908 54.1512 54.5190 54.9999 55.2137 55.3887 55.6314 56.0842 56.4113 56.6085 56.7269 56.9750 57.3952 57.4283 57.7699 58.1758 58.5276 58.6889 58.9485 59.4084 59.6458 59.8973 60.2054 60.6418 61.0156 61.3150 61.6300 61.7832 62.1667 62.4465 62.9177 63.4334 63.6246 63.7066 63.8945 64.4280 64.4869 64.8904 65.3321 65.5249 65.8782 66.2431 66.4611 66.7495 67.1001 67.3598 67.6385 68.2969 68.4092 68.5939 69.2900 69.4970 69.8932 70.0549 70.3298 70.6525 71.2262 71.5010 71.6242 71.9668 72.5188 72.7204 73.1161 73.3017 73.7108 73.9678 74.2585 74.7066 75.0302 75.6416 75.7853 75.8710 76.3457 76.4786 76.8523 77.0343 77.5396 78.1800 78.4783 78.7999 79.2142 79.4964 80.1957 80.4276 80.6020 81.0407 81.5011 81.8933 82.1563 82.6136 82.9200 83.3787 84.4914 84.6391 84.7272 85.3282 85.8781 86.9163 87.0489 87.3436 87.9230 88.5068 88.7417 88.8750 89.3457 89.8005 89.8831 90.6126 90.8118 91.0663 91.5683 92.3008 92.6579 93.0770 93.3636 93.7309 94.2694 94.7225 95.1396 95.5023 96.3122 96.9889 97.0874 97.2779 97.8025 98.4164 98.5648 98.8761 99.3663 99.6058 100.2476 100.4174 100.5568 101.1086 101.5701 102.3199 102.9681 103.5161 103.8768 104.1470 104.7033 105.3233 105.9054 106.3273 106.6232 107.2955 108.4023 109.4922 109.6464 110.1033 111.0490 111.2081 111.7050 112.2696 112.3795 112.7425 113.4299 113.5021 114.0588 114.7971 115.0969 115.2679 116.1614 116.7499 117.6691 118.3628 118.7993 119.1600 119.4161 119.9718 120.4436 121.0224 121.4132 121.5545 122.4608 122.7780 123.6399 123.7626 124.5341 124.8336 125.1992 126.1319 127.0777 127.3831 128.2918 130.6955 130.9668 131.3840 132.2534 132.3328 133.2833 133.3492 134.2378 135.1850 136.3613 136.8720 137.6414 137.7933 139.4704 140.1511 141.0341 141.5105 142.0732 142.4520 142.7657 143.2456 143.6881 143.9300 144.7093 144.9472 145.4587 145.8608 146.1918 147.2482 147.4994 147.7262 148.1336 148.6578 148.6843 149.1101 149.5753 149.8564 150.8938 151.2764 152.0548 152.7788 153.0486 153.1798 153.6843 153.9023 154.2658 154.6999 155.0423 155.4930 155.5725 155.8993 156.4607 156.9325 157.5081 157.9429 158.6128 159.4248 159.6666 159.9404 160.2910 161.1811 161.7353 161.9622 162.1371 163.0025 163.2018 163.2837 163.9128 163.9436 164.1220 164.7634 164.8629 165.5989 166.1663 166.3580 167.1687 167.2198 167.6244 167.9463 168.6108 168.6975 169.3847 169.4755 169.7629 169.9238 170.2676 170.8869 171.7392 171.8618 172.1220 172.3728 172.4939 173.0317 173.1012 173.9713 174.1196 174.5194 174.9743 175.2522 175.4732 176.1133 176.7508 176.8524 177.0788 177.8290 177.9235 178.2656 178.4083 178.8413 179.0979 179.4549 179.7657 179.8988 180.4960 180.6623 181.2493 182.1219 182.5686 182.8826 183.2332 183.4667 183.7974 183.9304 184.3488 185.0034 185.2521 185.4373 186.5195 186.6789 186.9785 187.3532 187.6703 188.2587 188.8994 189.3216 189.6539 189.9844 190.0988 190.1690 191.4587 191.8313 192.0293 192.7664 193.1786 193.8229 194.0562 195.1230 195.5520 195.7603 196.2406 196.4782 196.6826 197.6544 198.1382 199.7077 200.3202 200.5846 202.0224 202.5179 203.1289 203.8630 204.2013 204.6167 205.6338 206.1739 207.2492 207.5857 208.3488 208.7809 209.2103 209.6414 210.4825 210.6326 210.9273 211.4060 212.0375 212.1747 213.2856 213.9003 213.9785 214.0446 215.1169 215.7719 215.9576 216.1670 216.3445 216.6627 216.9564 217.3330 217.9512 218.5524 219.4460 220.0311 220.1442 220.6120 221.6412 221.8213 222.4706 223.4911 223.6026 224.1051 224.5745 224.7389 225.1858 225.6270 225.7409 226.1673 226.4880 226.8258 227.3992 228.1184 228.1713 228.3395 228.7302 229.8804 230.4708 231.1289 231.5892 232.1111 233.3407 233.7054 234.0688 235.1796 235.5337 235.6599 236.1988 236.3574 236.8622 237.1101 237.5855 238.1893 239.0113 239.4518 240.4023 241.0086 241.3279 242.0962 242.8389 243.0423 243.4917 243.8524 244.5149 245.0914 245.2613 246.0766 246.2571 248.1923 249.2174 249.7655 249.8452 249.9712 250.4052 250.5970 251.0373 252.3483 253.1809 253.3362 254.3537 255.3504 256.5669 257.0988 257.7972 258.3523 259.5624 260.0150 260.9830 262.5127 262.5669 263.3355 264.4615 264.8445 265.5424 266.1651 267.6410 267.9214 268.1495 269.3548 270.2738 271.3559 271.5215 272.5505 272.9897 273.5418 274.4979 275.1235 276.2315 277.1669 278.1966 279.2931 280.1131 280.4382 281.0238 281.9526 282.4261 282.7255 282.8073 284.0139 284.5245 287.7384 288.5150 289.1153 289.7520 290.8983 293.0213 294.1441 297.2725 298.8923 300.2577 302.6947 302.9803 305.5201 308.0852 309.4448 310.0773 312.9309 314.5764 316.1490 318.2308 318.5280 318.6572 318.7004 318.7305 318.8415 319.0454 320.2752 320.9454 321.2058 323.6217 324.5001 326.6881 327.3104 328.8133 328.9535 331.7012 333.3101 333.9746 335.1200 335.6172 337.4511 340.0496 340.9689 342.6040 343.4376 343.9706 345.9295 347.2481 348.7216 349.1368 351.8884 361.9753 362.2448 367.0528 370.2596 380.1356 395.6175 406.6731 406.9584 407.3877 407.4558 407.7526 410.1653 411.2572 413.2917 415.0538 422.3308 424.7199 428.8636 429.4053 432.3123 433.3259 440.7033 442.7786 443.4927 444.4853 450.9058 451.2729 453.4107 454.8729 459.0080 462.7395 464.9969 468.2264 782.6480 786.1949 789.9982 805.9263 809.8357 810.3577 1033.7851 1047.1753 1333.8698 1505.0401 1508.2995 4044.4408 4047.1390 4052.0324 4069.9511 4072.1510 4072.7058 5394.2019 5409.4730 6943.4543 7822.1606 7826.2600 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 F N F C N C C C C C O H H H H H H -0.169144 0.217042 -0.210401 0.408472 -0.320738 0.067804 -0.151919 0.023232 -0.146988 0.078909 -0.370407 0.129082 0.095421 0.053636 0.052703 0.097632 0.145664 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 F N F C N C C C C C O H H H H H H 0.199400 -0.167956 0.154181 -0.795214 0.398295 -0.031171 0.075872 0.086809 0.078061 -0.011548 0.334839 -0.064308 -0.061772 -0.040505 -0.040570 -0.061741 -0.052673 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 F N F C N C C C C C 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16.30601 -1.61535 0.80924 -1.32056 -0.51131 -3.52625 3.26914 -0.25711 1.71374 4.35598