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 N S 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 5 124.1206 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:14nNS3NC3C3C3C3O1HHHHHH/rB:s1;s2;s3;s4;s5;s3s6;s2;s1;s1;s4;s5;s6;s7;/rC:-1.9384,1.0116,.2888;-1.2347,-.224,-.6045;.3442,.0879,.0261;1.0019,1.2935,-.0226;2.3061,1.0645,.3046;2.4514,-.3301,.5342;1.2323,-.911,.3395;-1.569,-1.5605,-.0971;-1.9204,.8566,1.2923;-2.8759,1.2129,-.0346;.4797,2.2053,-.2552;3.0734,1.8172,.386;3.352,-.847,.8228;.9174,-1.9374,.4132; 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 460 RIJ-COSX (HFX calculated with COS-X)) on IntName C4H6N2OS_sp_orca HFTyp RHF Charge 0 Mult 1 NEL 68 Dim 649 ENuc 459.1989184795 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 1.463e-05 Time for diagonalization 0.111 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.079 sec Total time needed 0.191 sec 7 16 7 6 6 6 6 8 1 1 1 1 1 1 124.1206 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:14nNS3NC3C3C3C3O1HHHHHH/rB:s1;s2;s3;s4;s5;s3s6;s2;s1;s1;s4;s5;s6;s7;/rC:-1.9384,1.0116,.2888;-1.2347,-.224,-.6045;.3442,.0879,.0261;1.0019,1.2935,-.0226;2.3061,1.0645,.3046;2.4514,-.3301,.5342;1.2323,-.911,.3395;-1.569,-1.5605,-.0971;-1.9204,.8566,1.2923;-2.8759,1.2129,-.0346;.4797,2.2053,-.2552;3.0734,1.8172,.386;3.352,-.847,.8228;.9174,-1.9374,.4132; 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 8 124.1206 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:14nNS3NC3C3C3C3O1HHHHHH/rB:s1;s2;s3;s4;s5;s3s6;s2;s1;s1;s4;s5;s6;s7;/rC:-1.9384,1.0116,.2888;-1.2347,-.224,-.6045;.3442,.0879,.0261;1.0019,1.2935,-.0226;2.3061,1.0645,.3046;2.4514,-.3301,.5342;1.2323,-.911,.3395;-1.569,-1.5605,-.0971;-1.9204,.8566,1.2923;-2.8759,1.2129,-.0346;.4797,2.2053,-.2552;3.0734,1.8172,.386;3.352,-.847,.8228;.9174,-1.9374,.4132; -737.72209787 459.19891848 -1196.92101635 -1922.73299514 725.81197880 -1474.13526838 736.41317052 2.00177744 33.999998879568 33.999998879568 67.999997759137 -21.578091370350 -1.328456163089 -22.906547533438 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 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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 -2474.6340 -544.2078 -412.2534 -411.6967 -295.4056 -295.3663 -294.3869 -294.3020 -237.1830 -177.1117 -177.0887 -176.9395 -34.8134 -32.2743 -30.2444 -26.2353 -24.3718 -22.4604 -19.3608 -18.8165 -18.4062 -17.5903 -16.4041 -15.2232 -14.6940 -14.3841 -13.8429 -13.5202 -13.1226 -12.1802 -11.0152 -10.2156 -8.6828 -7.6944 1.3820 2.1085 2.4195 2.7201 2.7555 2.9564 3.0332 3.2955 3.6814 3.9241 4.3668 4.9274 4.9924 5.3500 5.5793 5.8256 6.2379 6.4202 6.5797 6.8096 7.1527 7.6534 8.1659 8.4600 8.6623 8.7398 9.2050 9.4764 9.7568 10.2100 10.4106 10.5673 10.7701 10.8782 11.2056 11.2725 11.4853 11.5537 11.6616 11.7775 12.0803 12.6698 12.9560 13.4799 14.0180 14.5295 14.7077 15.2941 15.7299 15.8004 16.1369 16.1717 16.5099 16.8390 17.1242 17.9566 18.0515 18.7335 18.9696 19.2525 19.4050 20.3389 20.7534 20.8253 21.2704 21.8927 21.9524 22.1040 22.3553 22.6042 23.1947 23.4503 23.7325 23.8767 24.2899 24.4795 24.9349 25.0182 25.4032 25.5297 25.9585 26.1999 26.4884 26.8240 27.0544 27.2039 27.7642 27.9125 28.2035 28.4499 28.8601 29.2362 29.4586 29.5275 29.6454 30.3266 30.3721 30.6327 31.1600 31.4299 31.7254 31.9436 32.2823 32.5719 32.9106 33.1412 33.7871 34.1472 34.3402 34.6231 35.0607 35.4084 35.7693 36.5042 36.7008 36.9446 38.0268 38.2235 38.4927 38.7300 39.0532 39.5861 40.1243 40.5912 41.0212 41.3380 41.9154 42.6247 42.7483 42.9167 43.3832 43.9217 44.0313 44.8694 45.0873 45.4733 45.9925 46.4921 46.8971 47.2075 47.9814 48.3220 48.9408 49.2630 49.5088 50.1972 50.6022 51.2248 51.8567 52.1902 52.9858 53.3915 53.7547 54.1796 54.4756 54.8046 55.2597 55.6350 55.6797 56.7315 57.5665 57.8715 57.9847 58.2038 58.5587 59.1530 59.4944 59.7637 60.1520 60.8482 61.0738 61.5949 61.7236 61.9966 62.0785 62.6169 62.8519 63.0284 63.4529 63.9377 64.6140 65.0883 65.5924 65.7756 65.9819 66.9358 67.0825 67.3770 68.1937 68.3474 68.9592 69.0800 69.3036 69.6685 70.0603 70.0931 70.6875 70.9095 71.2309 71.5418 71.9557 72.0665 72.3694 72.8469 73.4624 73.7203 74.0179 74.2611 74.4797 75.1287 75.1801 75.4376 75.5024 75.7308 76.3145 76.5524 76.9169 77.3782 77.8469 78.1519 78.6095 78.6437 78.7626 79.4617 79.6495 79.9498 80.0052 80.7011 80.7560 81.5840 81.9242 82.6239 82.7291 83.8039 84.1385 84.6886 84.7371 85.3817 86.1703 86.4499 87.4225 87.6029 88.2601 88.7189 89.3516 89.8958 90.0646 91.0982 91.4154 91.8170 92.4790 92.7692 93.8551 94.0420 94.2778 94.4284 94.8839 95.6104 96.2743 96.5815 96.7680 97.0854 97.1716 97.6307 98.2289 98.4589 98.8679 99.2904 99.9246 100.1139 100.2486 100.7706 101.1800 101.5719 102.2546 102.6614 103.5518 103.8011 104.4780 105.1367 105.3181 106.3180 106.7508 107.7018 108.0365 108.2410 108.6600 109.3013 109.6938 110.6739 111.0364 111.6834 112.0687 112.8168 113.2022 113.9505 114.3401 115.4183 115.7844 116.7778 116.9268 117.3363 117.6763 118.8950 119.4104 120.3459 121.1625 121.6882 122.4491 122.6102 123.7578 124.1197 125.9304 126.2926 126.7756 127.8257 128.8094 129.2661 130.6533 131.7652 132.0510 134.5466 136.4835 137.1448 137.7088 138.2231 138.7578 140.2655 140.8995 141.3889 141.5512 141.9346 142.5225 143.2581 143.7363 145.0781 146.2189 146.3937 146.6677 146.7821 148.3917 148.8706 150.1409 150.7158 152.9298 153.1638 154.2252 154.6233 154.9519 155.4071 155.8757 156.3966 156.5064 157.6433 158.0141 158.7976 159.3403 159.5381 160.1954 161.8425 162.6693 163.8565 164.2004 164.6090 165.0333 165.6672 166.0716 167.0441 167.3576 167.9635 168.7830 168.9784 169.2367 170.2840 170.3514 170.5060 170.8070 171.1775 171.3916 171.7232 172.3218 172.5323 172.6334 172.7856 174.7156 174.7996 175.2580 176.4611 177.0026 177.3484 177.9828 178.1572 178.4221 179.1349 179.4825 180.3324 180.4625 180.7880 180.8718 181.2010 181.7439 182.6422 182.8866 183.5212 184.8180 185.5882 186.8244 187.0932 188.1673 189.2076 189.5726 189.9109 190.3656 191.1356 191.8584 192.0817 193.5339 195.4037 195.5836 195.7566 196.0340 196.9199 197.5582 198.4346 198.9124 199.2175 199.6391 200.3119 200.7282 201.3206 201.6496 202.1308 204.3308 204.7860 205.6693 206.2419 206.5969 207.7230 208.4620 209.5181 209.6992 210.7511 210.8174 211.2118 211.9204 212.8236 213.3818 214.2818 215.2444 215.6352 216.2854 216.9963 217.0899 217.8127 218.4136 219.1451 219.1965 219.8452 220.1420 220.4036 220.8374 221.3417 221.8606 222.7987 222.8870 223.3123 223.6111 223.9766 224.0851 224.4970 225.0030 225.5983 226.1406 227.6529 228.3804 228.9218 228.9547 229.2003 229.4192 230.4343 230.6706 230.7426 231.0627 231.9654 232.1728 232.9306 233.6517 234.3962 234.5449 235.4360 235.9817 236.2428 236.4141 237.1053 237.3632 238.5016 238.8705 240.7537 240.9720 241.3510 241.4772 241.8000 243.6526 244.0333 245.6613 246.2424 246.7217 247.2400 247.6539 248.4464 249.2508 249.8504 249.9791 250.0924 250.6569 250.9395 251.2075 252.2982 252.7627 254.1436 254.3548 254.7860 255.8335 256.6985 257.0874 257.5699 258.2229 260.0141 260.9780 262.1515 263.6947 264.2622 264.9373 265.6775 266.1959 268.3951 268.8163 269.9733 270.4236 271.1312 271.9717 272.3332 273.3073 274.5200 275.0215 275.4415 276.0616 277.3382 277.5624 278.2490 281.9058 282.3585 282.8198 283.4490 284.1575 287.0355 290.4372 291.2479 291.9868 292.8631 293.7048 297.3169 298.9095 304.5104 306.0155 308.8529 309.7533 310.3249 310.8881 314.1260 315.6395 318.1092 321.6677 323.9249 324.8584 325.2308 327.7150 329.5295 331.0532 331.8416 332.0311 332.9239 335.3318 339.4650 341.0050 347.1544 347.5607 348.4659 355.0113 359.8245 360.1402 367.1160 392.1393 400.5053 414.5149 689.2100 784.3347 797.9688 807.4500 808.6736 811.6379 816.4445 821.4183 1045.0867 1052.6612 1326.9827 2319.8438 4046.4720 4059.9980 4069.5278 4073.4172 5406.9787 5413.5826 6935.6026 12356.6856 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 N S N C C C C O H H H H H H -0.476878 0.804334 -0.275276 -0.017782 -0.131015 -0.124185 -0.037419 -0.555924 0.207829 0.181449 0.110471 0.084989 0.086800 0.142607 0 1 2 3 4 5 6 7 8 9 10 11 12 13 N S N C C C C O H H H H H H 0.431577 0.335881 0.230408 -0.089310 0.024089 0.022629 -0.077215 -0.127385 -0.207301 -0.223382 -0.085939 -0.076877 -0.077733 -0.079440 0 1 2 3 4 5 6 7 8 9 10 11 12 13 N S N C C C C O H H H H H H 7.4769 15.1957 7.2753 6.0178 6.1310 6.1242 6.0374 8.5559 0.7922 0.8186 0.8895 0.9150 0.9132 0.8574 7.0000 16.0000 7.0000 6.0000 6.0000 6.0000 6.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.4769 0.8043 -0.2753 -0.0178 -0.1310 -0.1242 -0.0374 -0.5559 0.2078 0.1814 0.1105 0.0850 0.0868 0.1426 2.9609 3.8238 3.1829 3.7832 3.8275 3.8220 3.8007 1.8860 1.0173 1.0286 1.0115 1.0089 1.0087 0.9922 2.9609 3.8238 3.1829 3.7832 3.8275 3.8220 3.8007 1.8860 1.0173 1.0286 1.0115 1.0089 1.0087 0.9922 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 1.0272 0.9478 0.9748 0.8398 1.8003 1.1348 1.1715 1.5571 0.9786 1.2060 0.9908 1.5487 0.9928 0.9690 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 -738.503162309 -0.010214687 -738.513376996244 2.84236 -3.31500 -0.47264 3.09243 -2.05577 1.03666 2.47982 -2.35985 0.11998 1.14562 2.91193