Orca 5.0.4 RELEASE 1 2 3 4 15s8p3d2f1g 15s8p3d2f1g 24s20p10d4f1g 7s3p2d1f 7s4p3d2f1g 7s4p3d2f1g 11s7p4d4f1g 4s3p2d1f 0 1 2 3 4 5 6 7 8 9 10 11 12 C N Se N C H H H H H H H H 1 2 3 2 1 4 4 4 4 4 4 4 4 130.9948 AuxInfo=1/0/N:1,5,2,4,3/E:(1,2)(3,4)/rA:13nCNSeNCHHHHHHHH/rB:s1;s2;s3;s4;s1;s1;s1;s2;s4;s5;s5;s5;/rC:-2.2446,-1.0702,-.0092;-1.5467,.2098,.1773;.1202,.5597,.0979;.8675,-.9222,-.272;2.3358,-1.0821,-.3983;-3.2977,-.902,.2032;-1.8657,-1.8213,.688;-2.1485,-1.4119,-1.0434;-2.1285,1.035,.3721;.317,-1.7763,-.4159;2.8636,-.1406,-.2577;2.541,-1.4763,-1.3949;2.6585,-1.8037,.3543; 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 342 RIJ-COSX (HFX calculated with COS-X)) on IntName C2H8N2Se_sp_orca HFTyp RHF Charge 2 Mult 1 NEL 66 Dim 557 ENuc 385.2024226902 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 7.914e-05 Time for diagonalization 0.067 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.050 sec Total time needed 0.119 sec 6 7 34 7 6 1 1 1 1 1 1 1 1 130.9948 AuxInfo=1/0/N:1,5,2,4,3/E:(1,2)(3,4)/rA:13nCNSeNCHHHHHHHH/rB:s1;s2;s3;s4;s1;s1;s1;s2;s4;s5;s5;s5;/rC:-2.2446,-1.0702,-.0092;-1.5467,.2098,.1773;.1202,.5597,.0979;.8675,-.9222,-.272;2.3358,-1.0821,-.3983;-3.2977,-.902,.2032;-1.8657,-1.8213,.688;-2.1485,-1.4119,-1.0434;-2.1285,1.035,.3721;.317,-1.7763,-.4159;2.8636,-.1406,-.2577;2.541,-1.4763,-1.3949;2.6585,-1.8037,.3543; 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 8 130.9948 AuxInfo=1/0/N:1,5,2,4,3/E:(1,2)(3,4)/rA:13nCNSeNCHHHHHHHH/rB:s1;s2;s3;s4;s1;s1;s1;s2;s4;s5;s5;s5;/rC:-2.2446,-1.0702,-.0092;-1.5467,.2098,.1773;.1202,.5597,.0979;.8675,-.9222,-.272;2.3358,-1.0821,-.3983;-3.2977,-.902,.2032;-1.8657,-1.8213,.688;-2.1485,-1.4119,-1.0434;-2.1285,1.035,.3721;.317,-1.7763,-.4159;2.8636,-.1406,-.2577;2.541,-1.4763,-1.3949;2.6585,-1.8037,.3543; -2590.00751794 385.20242269 -2975.20994063 -4334.70621341 1359.49627279 -5177.78161599 2587.77409805 2.00086307 33.000004293878 33.000004293878 66.000008587756 -34.583893041860 -1.465666855144 -36.049559897004 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 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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 -12483.1507 -1638.4260 -1469.0259 -1469.0169 -1468.9977 -424.2773 -424.1541 -305.6025 -305.4129 -246.2462 -186.7317 -186.6849 -186.5987 -81.4522 -81.4352 -81.3602 -81.3084 -81.2594 -43.4233 -41.3409 -35.5754 -33.4421 -31.9162 -29.2997 -27.4748 -26.1134 -25.9775 -24.9585 -24.8178 -23.4337 -23.2049 -22.8043 -20.5599 -13.0512 -9.4177 -8.1712 -6.6332 -6.1329 -5.3936 -4.9504 -4.8259 -4.4200 -4.3158 -4.0965 -3.6825 -3.4996 -3.2726 -3.0346 -2.7736 -2.3902 -2.3591 -2.2361 -1.1127 -0.9670 -0.7273 -0.3442 -0.1421 0.0767 0.9367 1.1470 1.5000 1.7725 1.9848 2.5860 2.6573 2.8060 2.9451 3.3069 3.3821 3.8061 4.0431 4.2536 4.5488 4.7332 5.7955 6.4411 6.4897 6.6165 7.3877 8.5918 9.0181 9.0976 9.6591 10.4134 10.4917 10.6591 11.2958 11.4170 12.3565 12.5712 12.5896 13.1953 13.3303 13.3697 13.9436 14.0866 14.6003 15.4207 15.4609 15.8259 16.0945 16.2501 17.1046 17.2443 17.3631 17.4319 17.9555 18.1452 18.3398 19.1520 19.2309 19.7172 20.4146 20.6508 21.1175 21.5020 21.5519 21.6968 21.9659 22.0674 22.5816 22.6503 22.8461 23.3903 23.4988 23.9923 24.8424 25.1766 25.5334 25.6975 26.3848 26.6951 27.3592 28.4277 28.7542 28.8344 29.5992 30.0929 30.6280 30.8302 31.1293 31.3123 32.4353 32.9326 33.2759 33.3235 33.9523 35.3392 36.3199 36.6471 37.2622 37.9333 38.4200 40.2965 41.5218 41.9317 42.7739 42.8635 43.0163 43.8906 44.6039 45.0756 45.1760 45.3230 46.1179 46.3495 46.6719 47.4701 47.5404 47.8184 47.8799 48.5374 49.2545 49.4165 50.1621 51.2115 51.4101 51.7895 51.9912 52.4629 52.6243 53.0569 53.4597 53.7831 54.2242 54.4762 54.7943 55.0391 55.6155 55.9644 56.5034 56.9251 56.9614 57.4219 57.8120 58.3887 59.3789 59.6999 59.8619 60.3437 60.5875 60.9501 61.2373 61.6934 62.3026 62.5389 63.2960 63.3201 63.5403 64.0862 64.3180 64.5857 65.1351 65.3620 65.9788 66.7630 67.7138 67.8552 68.1147 68.2969 68.5138 69.1173 69.5274 69.7707 70.4034 70.8060 71.2671 71.2941 71.6318 72.3131 72.4622 72.5320 73.3830 73.4581 73.8178 73.9542 74.6490 75.3011 75.9070 76.9726 77.3640 77.5742 78.1205 78.4836 78.9076 79.6950 80.3509 80.7149 81.1062 81.5332 81.5960 82.1813 82.5921 83.8886 84.2444 84.4950 85.0980 85.6532 85.8825 86.3125 86.6949 87.5286 88.2398 88.3407 88.5568 90.2732 91.3525 91.7324 92.2721 93.6952 94.1046 94.7438 95.1940 96.0808 97.2567 97.7372 98.4909 98.6809 99.2849 99.4298 99.7974 100.8934 100.9999 101.2762 102.5722 103.1106 103.3362 104.1626 104.4244 107.7879 108.1140 108.7120 109.2858 111.7614 112.9927 114.6923 114.7834 115.1687 116.6306 118.9080 121.5593 123.4901 123.5419 126.2126 129.9322 130.9038 131.7180 132.6407 134.3815 139.6711 139.8349 141.6609 141.8186 143.4486 143.9057 144.0824 144.6315 146.8571 148.1691 150.2108 150.7402 151.9664 152.1305 153.1935 153.6954 153.9155 154.2498 154.4074 155.1391 155.6301 156.4508 156.5581 156.6442 157.1077 157.2109 157.4842 158.7332 158.8282 160.8441 161.6015 161.7309 161.9294 162.1207 162.8110 163.1111 163.5788 164.0732 164.6692 165.6853 166.1523 166.8930 167.4030 167.9218 169.3316 169.6947 170.2477 171.2301 172.6066 173.3301 173.4018 173.8144 174.1807 174.2980 174.3365 175.9156 176.0109 176.8389 179.5958 180.0816 180.4738 180.9398 181.4485 181.9286 183.4377 184.8571 186.1822 186.6315 187.4169 187.5986 189.0591 189.2647 191.9147 192.8724 193.8797 194.3204 194.5500 194.7206 194.8449 195.3294 195.4903 195.6204 195.7097 195.9997 196.1794 196.3520 196.8669 197.0246 197.1720 198.6743 200.3605 201.0793 201.6162 202.1304 202.8076 203.3947 204.0473 204.3865 204.7241 204.8520 205.1193 205.5917 206.1117 206.1839 206.6985 206.9875 207.3899 208.3484 208.5637 208.8798 209.0466 210.7648 211.3679 211.5898 212.6622 213.2545 215.1608 215.4975 215.8802 216.5570 216.7748 218.3675 218.6695 218.7993 219.4546 220.4552 222.0628 222.2257 222.2829 222.7143 222.7606 223.1313 223.5288 224.2226 224.2724 224.6805 224.9839 225.1463 225.2710 225.8535 226.3805 226.6819 226.8622 227.3550 227.4911 228.3158 228.3826 228.7340 228.9011 230.6407 231.2228 231.4876 232.3301 233.5680 234.0414 234.4723 235.6170 236.0810 236.7440 237.4060 238.2250 238.7583 239.3337 239.9103 240.6525 242.2989 242.6318 243.4875 243.7300 244.9681 245.4587 247.0419 247.7621 249.1274 250.3378 250.9533 251.3455 252.0757 253.8041 254.8931 255.7915 256.5759 257.7010 259.9845 260.4007 261.8644 262.0461 262.8547 263.8225 264.0744 264.6806 265.7393 267.5701 267.8185 268.0052 268.4894 269.2756 270.0534 271.1879 273.1870 273.8008 275.4676 276.4275 276.5942 279.5526 280.1633 282.7149 283.2457 285.5524 286.8825 296.7617 297.8047 307.9955 308.1349 313.3901 313.7251 314.7477 316.1395 316.5718 317.1259 322.7133 326.7729 349.0106 358.5821 359.3081 368.5645 373.9685 397.1040 397.2937 688.0348 792.9724 793.1281 838.0999 839.0076 839.5104 840.1665 841.5701 844.9509 847.8785 1037.1232 1037.8420 2235.3246 4055.6752 4055.8775 5398.3191 5399.0049 7619.5358 43711.8611 2.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 C N Se N C H H H H H H H H 0.024503 -0.257677 1.108834 -0.263813 0.026939 0.160539 0.105025 0.127710 0.280898 0.270519 0.098097 0.159373 0.159053 0 1 2 3 4 5 6 7 8 9 10 11 12 C N Se N C H H H H H H H H 0.221006 0.322555 1.329433 0.332437 0.233147 -0.017611 -0.038839 -0.034810 -0.125040 -0.132819 -0.041723 -0.023662 -0.024074 0 1 2 3 4 5 6 7 8 9 10 11 12 C N Se N C H H H H H H H H 5.9755 7.2577 32.8912 7.2638 5.9731 0.8395 0.8950 0.8723 0.7191 0.7295 0.9019 0.8406 0.8409 6.0000 7.0000 34.0000 7.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0245 -0.2577 1.1088 -0.2638 0.0269 0.1605 0.1050 0.1277 0.2809 0.2705 0.0981 0.1594 0.1591 3.7329 3.4008 3.2950 3.4272 3.7166 0.9838 0.9845 0.9866 0.9638 0.9659 0.9916 0.9781 0.9782 3.7329 3.4008 3.2950 3.4272 3.7166 0.9838 0.9845 0.9866 0.9638 0.9659 0.9916 0.9781 0.9782 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.8115 0.9469 0.9489 0.9518 1.5271 0.1269 0.8984 1.5372 0.8138 0.8948 0.9607 0.9371 0.9382 0 1 0 5 0 6 0 7 1 2 1 3 1 8 2 3 3 4 3 9 4 10 4 11 4 12 -2590.682525679 -0.007395526 -2590.689921205539 -2.23468 1.74278 -0.49190 -13.54590 12.52730 -1.01860 -2.40905 2.24079 -0.16826 1.14360 2.90681