Orca 5.0.4 RELEASE 1 2 3 4 15s8p3d2f1g 20s14p4d2f1g 15s8p3d2f1g 7s3p2d1f 7s4p3d2f1g 9s6p4d2f1g 7s4p3d2f1g 4s3p2d1f 0 1 2 3 4 5 6 7 8 9 N S N C H H H H H H 1 2 1 3 4 4 4 4 4 4 72.0891 AuxInfo=1/0/N:4,1,3,2/rA:10nNSNCHHHHHH/rB:s1;s2;s3;s1;s1;s3;s4;s4;s4;/rC:1.418,.4752,-.2953;.4906,-.7036,.123;-.9786,-.2021,.1704;-1.5544,1.1318,-.1044;1.1429,1.4418,-.5122;2.4275,.2738,-.3643;-1.634,-.9532,.443;-2.6294,1.0569,.0413;-1.1462,1.8636,.5986;-1.3515,1.4181,-1.1404; 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 264 RIJ-COSX (HFX calculated with COS-X)) on IntName CH6N2S_sp_orca HFTyp RHF Charge 2 Mult 1 NEL 40 Dim 421 ENuc 184.3854554522 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 8.049e-05 Time for diagonalization 0.032 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 0.055 sec 7 16 7 6 1 1 1 1 1 1 72.0891 AuxInfo=1/0/N:4,1,3,2/rA:10nNSNCHHHHHH/rB:s1;s2;s3;s1;s1;s3;s4;s4;s4;/rC:1.418,.4752,-.2953;.4906,-.7036,.123;-.9786,-.2021,.1704;-1.5544,1.1318,-.1044;1.1429,1.4418,-.5122;2.4275,.2738,-.3643;-1.634,-.9532,.443;-2.6294,1.0569,.0413;-1.1462,1.8636,.5986;-1.3515,1.4181,-1.1404; 2 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 72.0891 AuxInfo=1/0/N:4,1,3,2/rA:10nNSNCHHHHHH/rB:s1;s2;s3;s1;s1;s3;s4;s4;s4;/rC:1.418,.4752,-.2953;.4906,-.7036,.123;-.9786,-.2021,.1704;-1.5544,1.1318,-.1044;1.1429,1.4418,-.5122;2.4275,.2738,-.3643;-1.634,-.9532,.443;-2.6294,1.0569,.0413;-1.1462,1.8636,.5986;-1.3515,1.4181,-1.1404; -547.90960791 184.38545545 -732.29506336 -1098.17653209 365.88146873 -1094.98698004 547.07737212 2.00152124 20.000002435282 20.000002435282 40.000004870564 -13.976427192845 -0.792181030912 -14.768608223757 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 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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 -2487.6246 -425.7967 -425.2591 -306.5638 -250.3447 -190.2127 -190.2015 -190.1035 -45.9834 -42.9607 -36.7039 -33.8282 -31.5352 -29.6385 -28.7245 -27.7316 -25.9024 -25.2102 -24.3973 -22.6366 -13.5700 -9.6980 -8.6892 -7.2307 -6.6549 -6.3925 -5.5917 -5.1326 -5.0248 -4.7165 -4.4663 -3.7900 -3.3231 -3.2817 -2.6732 -2.1798 -1.9569 -1.8016 -1.6398 -0.8247 -0.8041 -0.0278 0.8344 0.8593 1.1760 1.9822 2.0692 2.0771 2.5668 2.9826 3.4614 3.7752 4.2140 5.2461 5.4702 6.1849 6.6835 7.0395 7.7204 8.7680 9.8116 10.1347 10.7550 10.8928 12.0100 12.2654 12.4384 12.6112 12.7365 13.0830 13.8042 14.3385 15.3246 15.3649 15.3721 16.1366 16.3215 16.7283 16.9430 17.6295 18.2185 18.5077 18.8309 18.8930 19.6700 19.8003 20.4235 20.9415 21.3873 21.5894 22.2446 22.4572 22.5957 22.9265 23.0272 23.9097 25.3224 25.4352 25.9857 26.2565 26.5531 27.5242 28.2121 29.0189 29.3574 30.1773 31.5130 31.8841 32.7836 33.2829 34.0679 35.3438 36.2913 36.5153 38.6410 39.1826 40.3438 41.6422 41.7529 42.5240 42.9739 43.6270 44.6016 45.2547 45.6626 46.6795 46.9142 48.0421 48.2403 48.6099 50.6740 51.0042 51.5017 52.4489 52.5952 52.6490 52.9973 53.8331 55.1119 55.5844 56.8070 57.1652 57.3261 58.0291 58.4071 58.4726 59.8188 59.8459 60.3279 61.1539 61.2702 62.2700 62.6449 63.1365 63.1668 63.4924 63.9020 64.2172 64.6594 65.1603 65.1699 65.3656 66.1016 66.1894 66.6661 68.0102 68.0599 68.1372 68.7071 69.3728 69.5983 70.2862 70.6590 71.9349 72.0255 72.6593 73.0934 73.1419 74.1011 76.1060 76.6773 77.0588 77.7558 77.7995 78.5303 79.1579 79.6429 80.9019 81.0375 81.9279 82.2342 82.6608 82.7990 83.3528 83.4792 85.1422 85.2182 85.6568 86.1530 86.3404 87.3040 88.0540 88.3146 89.1918 89.3846 90.5386 91.3556 91.5422 92.6754 94.4180 94.9960 96.6292 96.9802 97.0550 98.4330 99.2584 100.0980 100.8481 101.4103 101.5160 103.7617 104.0487 105.8729 106.8520 107.8688 107.8841 110.4857 110.7021 112.6716 115.6429 115.8781 118.6668 120.7662 121.6706 126.2949 127.9242 130.1676 133.5067 134.8127 139.3211 140.7465 142.6640 143.5339 149.4038 150.2200 151.1456 152.1121 152.5667 152.9002 153.3417 153.6493 153.8027 154.3750 154.7200 155.4501 156.1768 157.7339 158.6097 159.0228 159.4600 160.4313 160.7129 162.1897 163.9842 164.4263 165.6840 166.6247 168.9867 169.0510 169.9120 171.3178 172.6004 172.8786 174.5372 174.6241 176.2231 176.7801 178.3732 179.2568 180.2342 180.2976 182.0665 182.1281 183.4594 185.1867 186.0890 186.1976 186.9514 188.1071 189.0829 190.7379 191.8001 192.9999 193.6901 193.8954 194.3535 194.4793 195.0146 195.0520 195.5634 195.6368 196.6571 197.7144 199.1379 199.6680 200.9594 201.4585 201.6797 203.0129 204.3681 204.3872 204.5812 204.8987 205.5817 206.4445 206.8954 207.5250 207.9784 208.3856 209.9429 210.4296 211.6774 211.9990 212.9281 213.6105 213.8877 214.9479 215.6429 217.7434 217.9897 218.8149 219.2640 220.5531 220.6811 221.3649 221.4340 222.0570 223.1220 223.5564 224.2903 224.8850 225.7119 226.9568 227.4737 228.0286 229.1564 230.5318 231.7020 232.1040 232.3495 233.7895 234.0125 234.1381 235.5388 235.8284 236.6964 237.3893 237.9794 239.2228 240.6267 240.8569 241.4680 242.9662 243.6599 244.2577 245.4884 247.1547 248.6907 249.5630 250.7868 253.4247 253.8506 255.9391 256.2875 257.2816 258.7780 259.2508 260.8674 261.2545 262.6290 263.2760 265.7171 266.7190 267.2071 267.2297 268.6651 273.1950 273.9796 275.2126 279.6807 281.7252 283.9200 284.6896 295.4454 297.7899 303.7635 305.5512 307.2738 307.6363 311.5116 312.1633 314.1300 315.1466 315.7867 325.5275 358.6976 387.3529 394.6345 398.2456 671.2210 786.0693 791.6455 800.8799 807.4990 1035.8769 1039.5737 2302.0075 4054.4928 5397.3307 5400.6256 12335.6685 2.0000000 0 1 2 3 4 5 6 7 8 9 N S N C H H H H H H -0.185628 0.928802 -0.140490 0.023204 0.306344 0.318853 0.309157 0.168424 0.136413 0.134922 0 1 2 3 4 5 6 7 8 9 N S N C H H H H H H 0.579650 1.049237 0.408790 0.274415 -0.092642 -0.077277 -0.077423 -0.012213 -0.026225 -0.026312 0 1 2 3 4 5 6 7 8 9 N S N C H H H H H H 7.1856 15.0712 7.1405 5.9768 0.6937 0.6811 0.6908 0.8316 0.8636 0.8651 7.0000 16.0000 7.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.1856 0.9288 -0.1405 0.0232 0.3063 0.3189 0.3092 0.1684 0.1364 0.1349 3.4541 3.3516 3.4688 3.6944 0.9512 0.9341 0.9418 0.9830 0.9799 0.9798 3.4541 3.3516 3.4688 3.6944 0.9512 0.9341 0.9418 0.9830 0.9799 0.9798 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 1.5368 0.1232 0.8841 0.8771 1.6316 0.8025 0.8770 0.9438 0.9418 0.9416 0 1 0 2 0 4 0 5 1 2 2 3 2 6 3 7 3 8 3 9 -548.313375922 -0.004766404 -548.318142325419 -3.00505 3.25561 0.25056 4.80728 -4.39797 0.40931 -0.88047 0.74445 -0.13603 0.49882 1.26789