Orca 5.0.4 RELEASE 1 2 3 4 5 15s8p3d2f1g 20s14p4d2f1g 15s8p3d2f1g 15s8p3d2f1g 7s3p2d1f 7s4p3d2f1g 9s6p4d2f1g 7s4p3d2f1g 7s4p3d2f1g 4s3p2d1f 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 N S N C C C C C O H H H H H H H H 1 2 1 3 3 3 3 3 4 5 5 5 5 5 5 5 5 136.1313 AuxInfo=1/0/N:6,5,7,4,8,1,3,9,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.1,9.3/rA:17nNS3NC3C3CC3C3O1HHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s3s7;s2;s1;s1;s4;s5;s6;s6;s7;s8;/rC:2.2724,-.9634,-.0877;1.5326,.5402,.2496;-.0381,-.1059,.2573;-.9401,.4307,1.1784;-2.2529,.2472,1.0908;-2.8986,-.5296,-.0178;-1.8666,-.9673,-1.0151;-.5639,-.7521,-.8672;1.8121,1.3233,-.9601;2.2664,-1.5783,.7175;3.2224,-.8073,-.4028;-.4935,.9937,1.988;-2.8797,.6762,1.8608;-3.6684,.0773,-.5088;-3.4375,-1.3972,.3835;-2.1956,-1.4907,-1.9029;.1661,-1.0832,-1.5909; 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 531 RIJ-COSX (HFX calculated with COS-X)) on IntName C5H8N2OS_sp_orca HFTyp RHF Charge 0 Mult 1 NEL 76 Dim 766 ENuc 547.8480373397 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 2.701e-05 Time for diagonalization 0.158 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.122 sec Total time needed 0.282 sec 7 16 7 6 6 6 6 6 8 1 1 1 1 1 1 1 1 136.1313 AuxInfo=1/0/N:6,5,7,4,8,1,3,9,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.1,9.3/rA:17nNS3NC3C3CC3C3O1HHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s3s7;s2;s1;s1;s4;s5;s6;s6;s7;s8;/rC:2.2724,-.9634,-.0877;1.5326,.5402,.2496;-.0381,-.1059,.2573;-.9401,.4307,1.1784;-2.2529,.2472,1.0908;-2.8986,-.5296,-.0178;-1.8666,-.9673,-1.0151;-.5639,-.7521,-.8672;1.8122,1.3233,-.9601;2.2664,-1.5783,.7175;3.2224,-.8073,-.4028;-.4935,.9937,1.988;-2.8797,.6762,1.8608;-3.6684,.0773,-.5088;-3.4375,-1.3972,.3835;-2.1956,-1.4907,-1.9029;.1661,-1.0832,-1.5909; 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 8 136.1313 AuxInfo=1/0/N:6,5,7,4,8,1,3,9,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.1,9.3/rA:17nNS3NC3C3CC3C3O1HHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s3s7;s2;s1;s1;s4;s5;s6;s6;s7;s8;/rC:2.2724,-.9634,-.0877;1.5326,.5402,.2496;-.0381,-.1059,.2573;-.9401,.4307,1.1784;-2.2529,.2472,1.0908;-2.8986,-.5296,-.0178;-1.8666,-.9673,-1.0151;-.5639,-.7521,-.8672;1.8121,1.3233,-.9601;2.2664,-1.5783,.7175;3.2224,-.8073,-.4028;-.4935,.9937,1.988;-2.8797,.6762,1.8608;-3.6684,.0773,-.5088;-3.4375,-1.3972,.3835;-2.1956,-1.4907,-1.9029;.1661,-1.0832,-1.5909; -776.88972953 547.84803734 -1324.73776687 -2151.99657916 827.25881229 -1552.37026847 775.48053895 2.00181718 37.999987776119 37.999987776119 75.999975552237 -23.410865150890 -1.468042796465 -24.878907947355 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2474.2493 -543.8719 -411.8244 -411.3089 -295.8134 -295.6128 -294.8147 -294.5691 -294.5216 -236.8051 -176.7366 -176.7062 -176.5692 -34.4717 -31.6768 -29.6195 -26.7139 -25.6096 -23.1887 -21.1134 -20.8562 -18.0081 -17.2835 -16.6526 -16.3170 -15.7940 -15.0502 -14.8029 -14.6404 -14.1069 -13.1833 -12.6722 -11.8080 -11.4752 -11.1856 -9.4124 -9.3111 -7.2509 1.5997 1.9663 2.1138 2.4818 2.7567 2.8746 3.0977 3.1949 3.2397 3.4498 3.8632 4.0293 4.2478 4.5378 5.3105 5.5263 5.7778 5.9558 6.0677 6.4243 6.8355 7.1079 7.4084 7.4785 7.6047 8.3060 8.4387 8.4949 8.6766 8.9811 9.0997 9.4430 9.7370 9.8028 9.9611 10.1312 10.4038 10.7463 10.9690 11.1277 11.3163 11.4367 11.5609 11.7775 12.0720 12.3769 12.6313 12.8235 13.0318 13.3185 13.5093 13.8316 14.2075 14.4968 14.9203 15.0667 15.2402 15.7968 16.0034 16.4386 16.6745 17.0095 17.2375 17.6955 17.8464 18.0818 18.5053 18.8269 19.0255 19.6322 20.0485 20.3063 20.4364 20.9677 21.1720 21.5721 21.7877 22.0841 22.1382 22.5815 22.8910 23.1447 23.2916 23.4175 23.6049 23.6900 24.1093 24.4560 24.6566 25.0539 25.1608 25.4194 25.5247 25.6025 26.1171 26.4069 26.6075 26.8741 27.0952 27.5243 27.6319 27.8606 28.0179 28.3744 28.5237 28.8960 29.1204 29.4687 29.8401 30.0994 30.2558 30.3736 30.6463 30.9234 31.3491 31.5708 31.7227 31.9890 32.2455 32.3643 32.7084 32.9351 33.4751 33.8271 34.0201 34.3927 34.5075 34.7357 35.1460 35.4412 35.8367 36.1570 36.2763 36.4108 36.9240 37.2315 37.9593 38.2188 38.9337 39.0928 39.3577 39.6356 39.9315 40.6272 40.7490 41.0543 41.4958 41.6792 42.1711 42.8804 43.0001 43.7851 44.2384 44.4970 44.6366 44.9952 45.2073 45.6161 46.8988 47.0946 47.5713 47.9209 48.2900 48.6575 49.1879 49.3900 49.8067 50.1186 50.4335 50.6572 51.0990 51.3854 51.7855 52.0487 52.5566 53.1867 53.7362 53.9167 54.1731 54.5011 54.8045 55.2687 55.8134 56.0820 56.3980 56.8019 57.0898 57.1893 57.6012 57.7935 58.2469 58.5909 59.0753 59.3591 59.5227 59.6996 60.3608 60.6121 61.1574 61.3064 61.5681 61.9507 62.1260 62.2285 62.6477 63.1681 63.2030 63.5954 63.6889 64.2200 64.6476 64.7348 65.2654 65.4756 65.6082 66.0207 66.1616 66.3938 66.6484 66.8973 67.3765 67.4919 67.8063 68.0657 68.4701 68.9271 69.1523 69.4076 69.7554 69.8893 70.3939 70.6763 70.7721 71.1069 71.7355 71.9165 72.3287 72.6714 72.8782 73.3963 74.0046 74.3005 74.4322 74.5213 74.7052 74.9015 75.2536 75.7130 75.9646 76.2318 76.3996 76.5927 77.0414 77.2465 77.4590 77.7314 78.1673 78.3071 78.4502 79.1070 79.3416 79.4854 79.6366 80.0472 80.3447 80.9381 81.2801 81.5535 81.6780 82.0560 82.3721 82.8444 83.3339 83.8005 84.0262 84.4834 84.8869 85.1368 85.7761 85.8893 86.7846 86.9902 87.0800 87.2924 88.2468 88.8660 89.0171 89.3215 89.8283 90.1432 90.5772 91.0792 91.2126 91.5186 91.9065 92.2193 92.6963 93.0147 93.2794 94.0528 94.2090 94.6769 95.2785 95.3516 96.2146 96.3574 96.6592 97.1984 97.6515 97.9113 98.0582 98.5217 98.9413 99.3037 99.8035 100.1210 100.5167 100.9060 101.0935 101.7540 101.8489 102.2113 102.3417 102.7402 103.2849 103.4615 103.9989 104.4213 104.4921 104.9890 105.2441 106.2943 106.4087 107.0071 107.3355 107.5798 108.1299 108.8044 109.9431 110.3126 110.5215 111.6585 111.8025 112.0368 112.8201 113.2516 113.5129 113.8326 114.5436 114.6020 115.1565 115.5458 116.5111 116.6995 117.1786 118.1173 118.3826 118.9378 119.6339 119.8512 120.6010 121.0023 122.0750 122.6271 122.8588 123.8164 124.6527 125.3303 125.7345 126.5140 127.1561 128.8295 129.3350 130.4327 131.2089 132.8586 132.9215 133.8451 134.6469 136.5092 137.6372 138.6215 139.6212 140.1798 141.6287 141.9828 142.4508 142.6296 143.6660 144.2001 144.4307 145.3870 145.6866 145.9610 146.4434 147.1786 147.9418 148.2783 148.5624 149.2483 150.2103 150.7009 152.4863 153.2212 153.9144 154.2103 154.4151 155.0485 155.5570 155.7497 155.8740 156.5482 156.9340 157.2224 157.4532 158.2142 159.0420 160.4068 160.8317 161.1223 162.1954 162.6557 163.0859 164.0008 164.4417 164.5895 164.7943 165.5619 165.6023 166.0201 166.2829 166.4087 167.0468 167.2348 167.7295 168.0566 168.3176 168.6134 168.9363 170.2513 170.2822 170.7798 171.3210 171.4577 172.0323 172.2625 172.4564 172.5505 173.0639 173.7317 174.1803 174.2297 174.7577 174.9210 175.5325 176.2232 176.7064 176.7782 177.2335 177.5745 177.9490 178.6617 178.7126 179.1516 180.1613 180.4881 180.7893 181.0326 181.1777 181.8511 182.7787 182.8860 183.1125 184.1407 184.3865 184.7001 184.9408 185.5988 185.9384 186.7890 187.7966 188.5326 189.0585 189.5441 189.6320 189.9027 190.0427 191.0227 191.4784 191.6317 192.5095 192.6296 192.9042 193.3509 194.7935 194.9378 195.5714 195.7863 196.3888 196.8089 196.9303 197.8834 198.6926 198.9111 199.2921 200.3004 200.5754 201.6289 201.7894 202.5975 203.5778 204.2470 204.8283 205.1443 205.4285 206.2712 206.5368 207.1805 208.3493 208.5687 208.9585 209.0887 209.5199 210.3618 210.7350 211.0995 211.2490 211.9008 212.2895 212.9019 213.5487 214.1312 214.9901 215.4798 216.2060 216.4539 216.7667 217.1562 217.4426 217.7011 218.0625 218.5022 218.9231 219.3837 219.9437 220.2099 220.4196 220.7966 221.2486 221.7686 221.8698 222.6418 222.9283 223.0552 223.8637 224.5412 224.6699 225.0949 225.2957 225.6487 225.9724 226.1676 226.6463 227.1973 227.5676 228.0066 228.7806 229.0542 229.2291 229.2525 229.7069 229.7413 230.2947 231.6081 232.3466 233.1851 233.2148 233.8516 234.2662 234.6415 235.1597 235.2793 235.5460 236.1455 236.5590 236.7022 236.9669 237.8169 237.9313 238.3135 239.8144 240.2175 240.4410 240.9698 241.2664 242.1464 242.5401 242.9077 243.4517 244.4681 244.6459 244.7262 245.1302 245.6396 246.5369 246.7503 248.1884 248.3473 248.8677 248.8851 250.0365 250.2568 250.3712 250.6257 250.7329 251.4212 252.0106 252.0795 252.7741 253.0979 254.1519 254.2879 256.0706 256.4784 257.2026 257.5620 257.8587 258.3026 259.2715 259.7369 261.4697 262.0712 262.8995 263.6901 264.6076 265.1090 266.2645 267.2517 267.9315 268.3014 269.4184 269.9533 270.5602 271.4216 272.3486 272.4821 272.6744 273.1093 273.4458 274.6853 275.0614 275.9133 276.8375 278.0064 278.3232 279.6234 280.3192 281.0265 281.3547 282.0697 282.8106 282.9937 284.0172 284.4299 285.2757 287.1522 289.9148 290.1730 290.8258 291.2567 294.6997 299.4024 301.5815 306.0525 308.8477 309.0599 309.6500 312.1463 314.0222 314.7160 316.3379 318.1734 322.0454 324.9734 325.3229 325.7561 325.9454 330.5455 331.9312 332.8398 333.8399 334.4379 335.4338 339.3948 340.3450 341.9159 347.6618 348.9880 349.4832 360.2041 361.5752 362.3706 367.2533 392.6659 401.6311 414.6557 689.8604 782.8784 790.3272 805.8641 809.1734 810.1552 811.4885 816.1177 822.5297 1046.6820 1053.0875 1327.2859 2320.4315 4044.6469 4052.3463 4069.9197 4072.0781 4072.6177 5408.8392 5414.0123 6935.8734 12357.3859 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 N S N C C C C C O H H H H H H H H -0.471953 0.735350 -0.380018 0.056302 -0.174661 0.031158 -0.172935 0.075901 -0.556730 0.175771 0.191799 0.099743 0.085256 0.044512 0.043615 0.088584 0.128306 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 N S N C C C C C O H H H H H H H H 0.434436 0.308780 0.188909 -0.109676 0.059066 0.078623 0.062853 -0.082731 -0.130649 -0.223535 -0.223221 -0.067408 -0.070173 -0.045778 -0.047685 -0.069142 -0.062670 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 N S N C C C C C O H H H H H H H H 7.4720 15.2647 7.3800 5.9437 6.1747 5.9688 6.1729 5.9241 8.5567 0.8242 0.8082 0.9003 0.9147 0.9555 0.9564 0.9114 0.8717 7.0000 16.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.4720 0.7353 -0.3800 0.0563 -0.1747 0.0312 -0.1729 0.0759 -0.5567 0.1758 0.1918 0.0997 0.0853 0.0445 0.0436 0.0886 0.1283 2.8659 3.8196 2.9488 3.8041 3.8185 3.8307 3.8075 3.7846 1.8918 1.0268 1.0314 1.0012 0.9981 0.9808 0.9810 0.9980 0.9937 2.8659 3.8196 2.9488 3.8041 3.8185 3.8307 3.8075 3.7846 1.8918 1.0268 1.0314 1.0012 0.9981 0.9808 0.9810 0.9980 0.9937 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.9417 0.9669 0.9755 0.9059 1.8189 1.0238 0.9837 1.7958 0.9702 0.9427 0.9796 0.9480 0.9652 0.9696 1.7747 0.9825 0.9751 0 1 0 9 0 10 1 2 1 8 2 3 2 7 3 4 3 11 4 5 4 12 5 6 5 13 5 14 6 7 6 15 7 16 -777.757802416 -0.012619169 -777.770421584739 -6.59046 6.58451 -0.00595 -4.32631 3.33925 -0.98706 0.49029 0.48892 0.97921 1.39039 3.53408