Orca 5.0.4 RELEASE 1 2 3 4 5 15s8p3d2f1g 24s20p10d4f1g 15s8p3d2f1g 15s8p3d2f1g 7s3p2d1f 7s4p3d2f1g 11s7p4d4f1g 7s4p3d2f1g 7s4p3d2f1g 4s3p2d1f 0 1 2 3 4 5 6 7 8 9 10 11 12 13 N Se N C C C C O H H H H H H 1 2 1 3 3 3 3 4 5 5 5 5 5 5 171.01559999999998 AuxInfo=1/0/N:5,6,4,7,1,3,8,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.1,8.3/rA:14nNSe3NC3C3C3C3O1HHHHHH/rB:s1;s2;s3;s4;s5;s3s6;s2;s1;s1;s4;s5;s6;s7;/rC:1.6468,-1.0154,.802;.936,-.0173,-.5482;-.7427,-.0752,.2424;-1.4378,-1.207,.5925;-2.7144,-.8313,.8967;-2.8048,.5727,.7007;-1.5806,1.0109,.2855;1.3216,1.5299,-.3854;1.6482,-.5391,1.6992;2.5784,-1.3496,.5822;-.959,-2.1708,.6335;-3.4975,-1.488,1.2392;-3.6699,1.1947,.8627;-1.2307,1.999,.038; 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 467 RIJ-COSX (HFX calculated with COS-X)) on IntName C4H6N2OSe_sp_orca HFTyp RHF Charge 0 Mult 1 NEL 86 Dim 668 ENuc 648.9765309216 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 1.526e-05 Time for diagonalization 0.110 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.084 sec Total time needed 0.196 sec 7 34 7 6 6 6 6 8 1 1 1 1 1 1 171.01559999999998 AuxInfo=1/0/N:5,6,4,7,1,3,8,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.1,8.3/rA:14nNSe3NC3C3C3C3O1HHHHHH/rB:s1;s2;s3;s4;s5;s3s6;s2;s1;s1;s4;s5;s6;s7;/rC:1.6468,-1.0154,.802;.936,-.0173,-.5482;-.7427,-.0752,.2424;-1.4378,-1.207,.5925;-2.7144,-.8313,.8967;-2.8048,.5727,.7007;-1.5806,1.0109,.2855;1.3216,1.5299,-.3854;1.6482,-.5391,1.6992;2.5784,-1.3496,.5822;-.959,-2.1708,.6335;-3.4975,-1.488,1.2392;-3.6699,1.1947,.8627;-1.2307,1.999,.038; 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 8 171.01559999999998 AuxInfo=1/0/N:5,6,4,7,1,3,8,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.1,8.3/rA:14nNSe3NC3C3C3C3O1HHHHHH/rB:s1;s2;s3;s4;s5;s3s6;s2;s1;s1;s4;s5;s6;s7;/rC:1.6468,-1.0154,.802;.936,-.0173,-.5482;-.7427,-.0752,.2424;-1.4378,-1.207,.5925;-2.7144,-.8313,.8967;-2.8048,.5727,.7007;-1.5806,1.0109,.2855;1.3216,1.5299,-.3854;1.6482,-.5391,1.6992;2.5784,-1.3496,.5822;-.959,-2.1708,.6335;-3.4975,-1.488,1.2392;-3.6699,1.1947,.8627;-1.2307,1.999,.038; -2740.59405028 648.97653092 -3389.57058121 -5094.76103710 1705.19045590 -5478.64936713 2738.05531685 2.00092720 43.000012315523 43.000012315523 86.000024631046 -40.348378471464 -1.861768555378 -42.210147026842 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 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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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -12471.2671 -1626.4796 -1457.0906 -1457.0847 -1457.0499 -543.9244 -412.1123 -411.5385 -295.3603 -295.2965 -294.3319 -294.2434 -234.3451 -174.8622 -174.8076 -174.6889 -69.6380 -69.5901 -69.4423 -69.4214 -69.3749 -33.2475 -31.8506 -29.5501 -25.9273 -24.2849 -22.1340 -19.2105 -18.5542 -18.0642 -17.2051 -15.6860 -14.6682 -14.3703 -14.1454 -13.5928 -13.1065 -13.0118 -11.6825 -10.7197 -10.1141 -8.6839 -7.6379 0.8884 1.8047 2.1926 2.4102 2.6403 2.9659 2.9697 3.1755 3.3550 3.9629 4.2042 4.8870 4.9332 5.2868 5.5902 5.7909 5.9542 6.2840 6.4311 6.6527 7.1719 7.4105 8.0149 8.3596 8.5418 8.6295 9.1779 9.3790 9.7006 10.0599 10.2805 10.5249 10.8206 10.8677 11.1414 11.2709 11.4849 11.5973 11.6709 11.8150 12.1453 12.7318 12.9293 13.1906 13.7543 14.1746 14.6341 15.1915 15.5217 15.6867 16.0106 16.3420 16.4438 16.5961 17.1787 17.7673 18.0012 18.3932 18.7425 18.9310 19.2937 19.9540 20.3843 20.5817 21.2602 21.7829 21.8627 22.0374 22.1489 22.6441 23.0374 23.3496 23.7186 23.8868 24.0933 24.3471 24.8966 24.9702 25.2427 25.3073 25.5565 25.8879 26.3417 26.5893 26.9735 27.0437 27.3772 27.9027 28.2393 28.6995 28.8150 28.9229 29.3382 29.4206 29.6579 30.0090 30.6138 31.1848 31.3069 31.7262 31.7687 32.0105 32.4672 32.6886 32.9965 33.1193 33.5853 33.6896 34.3573 34.4868 34.6502 35.6030 35.9884 36.3996 36.9852 37.1791 37.2491 37.6864 38.0892 38.2198 38.9434 39.5372 39.5821 40.3313 40.6474 41.0427 41.6551 41.9024 42.1913 42.8979 43.0682 43.4439 43.7244 44.1567 44.4089 44.9529 45.1177 45.4148 45.8008 46.2482 46.8100 47.5637 48.0964 48.3894 48.8955 49.0481 49.5599 50.2280 50.8443 51.8136 52.2214 53.0538 53.4485 53.7647 53.9203 54.3879 54.9980 55.3810 55.4429 56.3020 57.1098 57.3301 57.6279 57.9081 58.1466 58.2766 58.8882 59.3079 59.7231 60.0801 60.5801 60.9051 61.1897 61.2784 61.8513 62.1598 62.4057 62.5164 62.8350 63.5181 63.5590 64.2210 64.5515 64.7244 64.9080 65.1620 65.4424 66.2630 66.5324 66.8691 67.6375 67.8607 68.2621 68.3197 68.8399 69.2594 69.3685 69.6155 69.8976 70.0494 70.3989 70.8163 71.0284 71.3962 71.4881 71.6879 72.0130 72.0376 72.6791 73.0137 73.2983 73.7057 73.7877 74.1193 74.6105 75.0191 75.1297 75.2584 75.7460 76.0488 76.5107 76.8614 77.7248 77.8275 78.1669 78.6269 78.7074 78.9508 79.4169 79.8189 80.3381 80.4106 80.8514 81.5512 82.1251 82.4149 83.0515 83.5363 83.8946 84.3272 84.6615 84.9890 85.4250 85.9755 86.2862 86.6527 87.2324 88.4749 89.0725 89.6569 89.8301 90.4263 90.9649 91.3101 91.6301 92.4826 93.1036 93.4365 93.8395 94.2852 94.8155 95.6157 96.2066 96.2830 96.6504 97.1603 97.4426 98.1096 98.3347 98.6576 99.6789 99.8075 100.0742 100.7861 100.9654 101.9385 102.7429 103.1340 103.2983 104.1150 104.9372 105.6053 106.1563 106.8177 107.0895 107.4246 107.8032 108.1969 109.0515 109.4864 110.1252 110.5471 111.9039 112.5796 113.4675 113.6905 114.0227 114.7235 115.0796 115.9822 116.4594 116.7881 117.5360 118.2601 118.2858 119.5625 120.7084 122.0097 122.5903 123.1945 123.4241 123.9191 125.3879 126.6977 126.8917 128.0808 128.6892 130.3486 130.6886 132.1345 134.2210 135.4355 136.1102 136.9354 137.3019 138.3979 138.7540 140.1571 140.5191 141.2598 142.1906 142.6868 142.8854 143.7571 144.2108 145.3998 146.0800 146.1816 146.6172 146.9749 147.9597 148.9149 150.5213 151.0032 151.5763 152.7429 152.8245 153.7505 154.0410 155.0103 155.1349 155.9828 156.3529 156.5288 157.5265 157.9011 159.0221 159.2869 159.6427 161.7831 162.6966 163.0792 163.4522 163.7676 164.6605 165.3358 165.7918 166.8491 167.0635 167.6027 167.9390 168.1411 168.9139 169.6391 169.7334 170.2943 170.4325 170.8312 171.2011 171.7255 172.0755 172.2767 172.3263 172.8771 174.6794 174.7697 174.8865 175.3724 175.8991 176.4629 177.6636 177.8328 178.1114 178.6879 179.4006 179.4543 180.2060 180.5608 180.6686 180.7714 180.8732 181.5881 182.5180 182.8258 183.2360 183.7268 185.2400 186.3393 186.7317 186.8340 188.9998 189.2073 189.6778 189.8579 190.7827 191.4563 191.8305 193.1562 194.5542 194.8590 195.5365 195.8453 196.1159 196.8261 198.1403 198.4826 199.1484 199.7298 200.5936 201.2302 201.4113 202.0137 203.1124 203.8715 204.5445 205.6326 205.7257 206.0688 207.6173 208.2309 209.3107 209.9233 210.3522 210.8635 211.4986 212.5304 212.8489 213.1707 213.9064 214.6189 215.1252 216.2119 216.4989 216.7352 218.1019 218.2856 219.0471 219.2240 219.7606 220.1449 220.6314 220.9394 221.0386 222.0757 222.6377 222.8348 223.1453 223.7312 223.8904 224.0016 224.4073 224.9086 225.3351 226.3083 227.4404 227.8361 228.1562 229.0694 229.2794 230.1636 230.4463 230.6894 230.8394 231.2261 231.5690 232.0467 232.7838 233.0712 234.0028 234.2369 235.0433 235.9540 236.0325 236.8492 237.0022 237.1103 237.7628 238.1039 238.3873 238.8875 239.4390 240.7528 240.8456 241.0319 241.4865 242.0281 242.8551 243.7272 245.0449 246.0746 246.7234 247.1911 248.4762 248.8649 249.9426 250.2737 250.3911 250.4327 250.7696 250.9596 252.1366 252.3700 252.7453 253.1796 253.8999 254.7709 255.2897 255.5516 256.4271 258.8414 259.3403 260.7133 262.4042 263.0454 263.5445 264.1103 264.4375 265.1374 266.4100 266.7313 268.4191 269.5231 269.8756 270.7276 271.8662 272.1510 272.8250 274.8003 274.9123 275.5986 277.0167 277.5695 278.5157 281.3924 282.4186 282.9970 283.5021 286.0582 290.6432 291.2009 291.9215 292.7479 293.0542 297.0758 297.5272 303.5944 305.9287 308.5647 309.3078 309.7536 310.5233 313.0488 313.7970 315.2396 320.9178 323.9080 324.2760 324.6672 326.6399 327.0726 327.6624 328.9681 330.1612 330.7185 333.3346 339.0032 340.7220 346.4856 347.1885 348.2282 354.2984 354.9637 359.7941 366.9738 373.3066 381.8562 384.2163 390.3944 400.3684 413.7824 701.3210 784.2147 797.8750 807.2701 811.5549 850.7422 851.4144 852.9318 853.6542 855.1520 855.8386 860.3468 1044.0449 1051.4578 1323.9994 2248.6143 4046.3391 4059.9032 4069.3017 4073.3187 5405.5834 5411.9609 6931.8196 7632.8363 43726.4078 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 N Se N C C C C O H H H H H H -0.542144 1.058997 -0.314848 -0.025686 -0.128201 -0.130037 -0.042345 -0.672659 0.210465 0.164840 0.108809 0.081027 0.085753 0.146028 0 1 2 3 4 5 6 7 8 9 10 11 12 13 N Se N C C C C O H H H H H H 0.352623 0.766685 0.185495 -0.111629 0.020880 0.019566 -0.098839 -0.335901 -0.227500 -0.246137 -0.088212 -0.077731 -0.078248 -0.081052 0 1 2 3 4 5 6 7 8 9 10 11 12 13 N Se N C C C C O H H H H H H 7.5421 32.9410 7.3148 6.0257 6.1282 6.1300 6.0423 8.6727 0.7895 0.8352 0.8912 0.9190 0.9142 0.8540 7.0000 34.0000 7.0000 6.0000 6.0000 6.0000 6.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.5421 1.0590 -0.3148 -0.0257 -0.1282 -0.1300 -0.0423 -0.6727 0.2105 0.1648 0.1088 0.0810 0.0858 0.1460 2.9378 3.6372 3.1913 3.7872 3.8350 3.8294 3.7951 1.7881 1.0167 1.0385 1.0091 1.0094 1.0091 0.9879 2.9378 3.6372 3.1913 3.7872 3.8350 3.8294 3.7951 1.7881 1.0167 1.0385 1.0091 1.0094 1.0091 0.9879 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.9730 0.9543 0.9827 0.8159 1.6953 1.1497 1.1718 1.5555 0.9766 1.2152 0.9887 1.5460 0.9926 0.9671 0 1 0 8 0 9 1 2 1 7 2 3 2 6 3 4 3 10 4 5 4 11 5 6 5 12 6 13 -2741.551993715 -0.011220858 -2741.563214573655 -14.41786 14.91057 0.49270 -2.01350 0.85565 -1.15785 10.38212 -10.24750 0.13462 1.26550 3.21664