Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 14s10p6d 8s4p1d 4s 4s2p1d 5s4p3d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 N Se N C H H H H H H 1 2 1 3 4 4 4 4 4 4 118.98409999999998 AuxInfo=1/0/N:4,1,3,2/rA:10nNSeNCHHHHHH/rB:s1;s2;s3;s1;s1;s3;s4;s4;s4;/rC:2.3235,.1519,.1157;.8283,.5881,.8016;-.3642,-.1403,-.158;-1.8175,-.003,.1026;2.4796,-.4299,-.7163;3.1823,.501,.5635;-.122,-.7138,-.9784;-2.2195,-1.0097,.2402;-2.2666,.4481,-.7857;-2.024,.6076,.9797; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 271 RIJ-ON(X) (HFX calculated with O(N)) on functions 271 RIJ-COSX (HFX calculated with COS-X)) on IntName CH6N2Se_hess_orca HFTyp RHF Charge 2 Mult 1 NEL 58 Dim 89 ENuc 292.1818496678 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) 5.000e-05 Converg. threshold II (energy diff.) 1.000e-06 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 COSX micro iterations for RIJONX calc off 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 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolG 5.000e-05 TolX 5.000e-05 TolErr 1.000e-06 Smallest eigenvalue 1.233e-02 Time for diagonalization 0.001 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.001 sec Total time needed 0.003 sec 7 34 7 6 1 1 1 1 1 1 118.98409999999998 AuxInfo=1/0/N:4,1,3,2/rA:10nNSeNCHHHHHH/rB:s1;s2;s3;s1;s1;s3;s4;s4;s4;/rC:2.3235,.1519,.1157;.8283,.5881,.8016;-.3642,-.1403,-.158;-1.8175,-.003,.1026;2.4796,-.4299,-.7163;3.1823,.501,.5635;-.122,-.7138,-.9784;-2.2195,-1.0097,.2402;-2.2666,.4481,-.7857;-2.024,.6076,.9797; 2 1 Freq RIJCOSX PBEh-3c output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 32 0.00 0.00 0.00 0.00 0.00 0.00 160.01 177.42 217.46 385.54 420.11 649.48 752.69 787.48 898.52 985.75 1012.20 1110.47 1172.43 1426.03 1468.30 1478.53 1526.62 1636.00 3091.88 3194.34 3241.51 3421.71 3455.30 3538.71 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 -0.005540 0.154961 -0.110575 0.000981 -0.027022 0.019271 0.005881 -0.175784 0.125822 -0.005031 0.148398 -0.106204 -0.009687 0.262283 -0.186443 -0.001615 0.048837 -0.035420 0.013153 -0.370251 0.263942 -0.216307 0.265558 0.120207 0.209600 -0.016771 -0.300671 -0.016753 0.448124 -0.317566 -0.000479 -0.006171 0.002823 -0.000187 0.013072 -0.008804 0.002688 -0.081801 0.059275 -0.001114 0.017855 -0.014424 -0.001629 -0.008507 0.004249 0.000792 -0.022457 0.013059 0.004594 -0.111984 0.080983 -0.152053 0.005200 -0.575377 0.135023 0.546120 0.180733 0.010530 -0.422650 0.294933 0.128233 0.138687 0.188016 -0.034272 -0.047076 -0.064815 -0.003288 -0.053692 -0.071631 0.045206 0.133133 0.183593 0.378228 0.165055 0.215529 -0.014560 0.263218 0.370145 -0.119202 -0.074065 -0.093645 -0.068878 0.193637 0.273741 -0.061131 0.209917 0.279198 0.295266 0.162421 0.227315 0.146886 0.065454 0.084083 0.065975 -0.016847 -0.026715 -0.183869 0.083693 0.125677 -0.329911 -0.061197 -0.069371 0.354187 0.086938 0.106038 0.026500 0.174100 0.242642 -0.204943 0.081566 0.123328 -0.169223 -0.140662 -0.175402 -0.174105 -0.130936 -0.184353 -0.555438 -0.094642 -0.107755 -0.001181 0.033403 -0.023543 0.000405 -0.011951 0.008514 -0.000176 0.013134 -0.009239 -0.000652 0.014704 -0.010593 0.018177 -0.571870 0.403526 -0.019717 0.572311 -0.407991 0.000094 0.003732 -0.002515 -0.055710 0.035672 -0.041558 0.053156 0.053483 -0.021601 -0.001137 0.020937 -0.015044 -0.004057 0.098936 -0.069761 0.000199 -0.003034 0.002133 -0.000383 0.013110 -0.009470 0.000103 -0.004115 0.002894 0.018193 -0.529796 0.374378 0.022086 -0.604838 0.428581 0.002403 -0.067045 0.047461 0.046495 -0.023359 0.002923 -0.045648 -0.012236 0.022798 0.001380 -0.033002 0.023299 -0.000073 0.001737 -0.001223 -0.000013 0.006648 -0.004371 0.003011 -0.097953 0.067777 -0.000920 0.006826 -0.004891 0.002207 -0.079954 0.056355 0.002833 -0.062223 0.043154 -0.029196 0.788667 -0.561856 -0.100145 0.047627 0.038196 0.097182 -0.015394 -0.060492 -0.001761 0.056174 -0.039525 0.059783 -0.002185 -0.005588 0.031594 0.036407 0.049505 -0.000419 -0.190351 -0.268227 -0.235463 -0.008602 -0.000956 -0.259551 -0.035199 -0.039880 0.242655 -0.153595 -0.229659 0.032136 -0.203079 -0.265783 -0.392223 0.088924 0.226709 -0.392135 0.167527 0.171953 0.275012 0.061500 0.075039 0.495320 -0.124532 -0.200368 -0.100991 0.023602 0.038160 -0.078485 0.016130 0.026232 0.094728 0.003430 0.000907 0.404935 -0.144543 -0.217053 0.556645 -0.169846 -0.260474 -0.083474 0.015576 0.024393 0.074873 -0.009776 -0.072980 0.078042 -0.061203 -0.036149 -0.041077 -0.013591 -0.017988 0.058115 0.035618 0.047586 -0.035544 -0.021306 -0.028182 0.293835 0.066417 0.079836 -0.191771 0.035826 0.058354 -0.535555 -0.022300 -0.009345 0.377814 -0.233149 -0.343559 0.359959 0.082513 0.092325 0.118380 -0.071107 0.012797 0.110004 0.039317 -0.065887 -0.251863 0.028952 0.055266 0.021384 0.067809 0.094673 0.010292 -0.005874 -0.008791 -0.117836 -0.006488 -0.003420 0.094417 0.001251 -0.003016 -0.684821 -0.000086 0.030700 0.386480 -0.231558 -0.345395 -0.346822 -0.044351 -0.044237 0.080505 -0.015066 -0.101924 0.078855 -0.088293 -0.050086 -0.105126 -0.027502 -0.032523 0.000058 0.000023 -0.000497 0.000027 -0.001422 0.001115 0.001590 -0.055563 0.039289 -0.003746 0.117188 -0.083323 0.002607 -0.017087 0.011833 -0.003528 0.074273 -0.051503 -0.000175 0.024295 -0.017042 0.616421 -0.102599 0.122596 -0.609460 -0.172781 0.076063 0.013720 -0.319303 0.224542 0.017123 0.015863 0.021571 -0.002833 -0.007485 -0.010393 -0.042818 0.059969 0.086476 0.011344 -0.076445 -0.108028 -0.141015 0.000051 0.006383 0.103435 -0.050807 -0.075969 0.342765 0.132295 0.166202 -0.250102 0.086114 0.330301 -0.251274 0.272385 0.199813 0.640021 0.003454 -0.026745 -0.002351 0.007085 0.010045 0.002575 -0.002211 -0.003228 -0.058398 -0.017316 -0.021419 0.035207 0.043711 0.060012 -0.021290 0.006408 0.010295 0.044706 -0.029582 -0.044262 0.728539 0.115121 0.125404 -0.227410 0.074983 -0.385440 -0.212637 -0.398967 -0.053864 -0.088941 0.026566 0.043713 -0.000057 0.000232 -0.000101 0.000059 -0.000058 0.000072 -0.001836 0.016945 -0.012445 -0.002186 0.036174 -0.025112 -0.000146 0.006560 -0.004563 0.000500 -0.008581 0.005784 0.004811 -0.023822 0.018099 -0.290925 0.188470 0.376526 0.310637 -0.273601 -0.319625 0.022850 -0.554199 0.391688 -0.004750 0.002190 0.003327 0.003597 0.001118 0.001366 -0.088389 -0.023821 -0.028702 -0.067201 0.012550 0.022187 0.017172 0.004848 0.006282 0.019773 -0.017084 -0.025409 0.374172 0.054537 0.057595 0.574206 -0.218848 0.068818 0.552340 0.172633 -0.189442 0.275531 0.067398 0.063409 0.005336 -0.002765 -0.004190 -0.001796 0.000343 0.000585 0.030505 0.018820 0.025157 -0.050330 0.011519 0.018784 -0.040188 -0.006750 -0.007188 -0.036506 0.029370 0.043130 -0.323229 -0.038377 -0.037918 -0.023282 -0.070099 -0.442902 -0.013855 -0.393211 -0.213964 0.679448 0.091822 0.097798 0.073670 -0.020400 -0.032468 0.000157 0.000504 0.000685 -0.005281 -0.003991 -0.005321 0.001629 0.001526 0.002050 -0.668129 -0.094769 -0.099759 -0.372263 0.347186 0.509238 0.075204 0.009469 0.009315 0.013937 -0.000348 0.023459 0.013005 0.022800 0.007204 -0.043776 -0.003057 -0.002458 0.000363 -0.000044 -0.000091 -0.000066 -0.000151 -0.000208 0.002407 0.000462 0.000532 0.043744 0.005765 0.007192 -0.002264 0.008823 0.012681 -0.011679 -0.005155 -0.006657 0.001852 -0.000711 -0.001175 -0.218297 -0.584542 0.085622 -0.249341 0.271384 -0.521419 -0.074845 0.247519 0.355387 -0.000008 -0.000154 0.000121 0.000001 0.000047 -0.000034 -0.000028 0.000364 -0.000235 0.002205 -0.078217 0.054892 -0.000040 0.001239 -0.001041 0.000293 -0.003118 0.002331 -0.000071 0.004050 -0.003272 0.254315 0.656349 -0.077874 -0.281064 0.279506 -0.576165 0.000747 -0.012590 0.006154 0.000521 -0.000103 -0.000183 -0.000200 -0.000047 -0.000054 0.001868 -0.001742 -0.002557 0.004691 0.055760 0.079128 -0.001228 0.006015 0.008585 -0.009502 -0.004025 -0.005198 0.006748 0.007877 0.010897 -0.102898 -0.277533 0.053278 -0.116721 0.139556 -0.240804 0.150178 -0.506991 -0.727319 0.051816 -0.005637 -0.010747 -0.000159 -0.000048 -0.000060 -0.005794 0.011653 0.016710 -0.000835 -0.001065 -0.001481 -0.077028 0.338385 0.482997 -0.619826 -0.260827 -0.335872 0.068835 -0.154431 -0.221064 0.004441 0.015296 -0.000460 0.005114 -0.005415 0.014083 0.001357 -0.000147 -0.000213 0.017133 0.000768 0.000192 0.000067 0.000213 0.000289 0.016519 -0.039500 -0.056453 -0.000746 -0.000621 -0.000795 -0.015799 0.076086 0.108447 -0.213894 -0.089253 -0.114810 -0.232147 0.529939 0.758225 0.002592 0.007588 -0.000647 0.002756 -0.002893 0.006421 -0.007458 0.007497 0.010963 -0.028235 -0.048371 -0.066914 -0.000106 0.000213 0.000303 0.001991 -0.002422 -0.003499 -0.000376 -0.000083 -0.000111 -0.104798 0.451908 0.645160 0.495130 0.206234 0.265138 -0.015034 0.029699 0.042645 0.001290 0.002677 0.000239 0.001392 -0.000648 0.002559 -0.000491 0.000219 0.000333 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 160.01 177.42 217.46 385.54 420.11 649.48 752.69 787.48 898.52 985.75 1012.20 1110.47 1172.43 1426.03 1468.30 1478.53 1526.62 1636.00 3091.88 3194.34 3241.51 3421.71 3455.30 3538.71 0.000106 0.000020 0.001460 0.000191 0.000197 0.033857 0.007704 0.000167 0.002211 0.000437 0.001544 0.000029 0.001170 0.000318 0.001480 0.001502 0.002735 0.004215 0.003173 0.000777 0.000687 0.012711 0.004349 0.005827 -0.000354 0.008290 -0.006103 -0.000005 0.003574 -0.002737 0.025261 0.017083 0.023032 -0.013344 -0.002427 -0.002672 0.000927 -0.011449 0.008074 0.006181 -0.150073 0.106287 -0.002003 0.071620 -0.050700 0.007505 0.005835 0.008744 -0.045313 -0.008526 -0.009219 -0.020560 -0.002508 -0.002882 -0.006739 -0.022539 -0.031478 0.000427 0.004519 -0.002962 0.034185 0.001247 -0.000063 -0.003958 -0.010124 -0.014139 0.001668 -0.031426 0.022137 0.038631 0.002833 0.001221 -0.029013 -0.025696 -0.035112 -0.058355 0.014987 0.024180 -0.054705 -0.008924 -0.010046 -0.000497 0.022775 -0.016080 -0.018772 -0.010931 -0.014674 -0.112440 -0.007117 -0.004194 -0.016301 0.036595 0.052385 0.016629 0.043404 0.060552 118.98409999999998 AuxInfo=1/0/N:4,1,3,2/rA:10nNSeNCHHHHHH/rB:s1;s2;s3;s1;s1;s3;s4;s4;s4;/rC:2.3235,.1519,.1157;.8283,.5881,.8016;-.3642,-.1403,-.158;-1.8175,-.003,.1026;2.4796,-.4299,-.7163;3.1823,.501,.5635;-.122,-.7138,-.9784;-2.2195,-1.0097,.2402;-2.2666,.4481,-.7857;-2.024,.6076,.9797; -2550.52666042 292.18184967 -2842.70851008 -4097.84493405 1255.13642396 -5098.25487436 2547.72821394 2.00109841 28.999961197290 28.999961197290 57.999922394579 -59.492427262236 -3.181975735551 -62.674402997787 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -12411.3713 -1614.5171 -1449.6804 -1449.6676 -1449.6412 -413.0864 -412.2617 -295.5149 -237.2724 -179.7869 -179.7193 -179.6397 -77.8745 -77.8436 -77.8349 -77.6997 -77.6922 -41.8234 -39.5381 -34.0421 -31.5622 -29.2079 -28.2595 -25.5895 -25.3585 -24.7821 -23.4061 -22.8649 -20.7906 -15.1434 -11.4712 -10.5593 -7.5340 -6.1529 -5.3591 -4.8446 -4.6401 -3.9353 -3.7175 -3.1485 0.0692 0.6002 1.2659 2.4947 2.9365 2.9837 4.3512 5.3527 5.9757 8.0343 9.4535 10.3862 11.4231 12.0820 14.4860 14.7549 15.2810 17.2244 17.9530 17.9783 18.6275 19.2225 20.3815 22.1500 26.5330 29.3841 29.5668 33.3101 36.9536 38.5492 40.8677 43.3622 46.3020 47.9728 48.2948 49.2835 51.5026 53.0763 53.1011 55.7559 60.9362 72.6986 73.2747 76.1563 78.7544 80.5030 362.3555 503.5312 506.6444 2.0000000 0 1 2 3 4 5 6 7 8 9 N Se N C H H H H H H -0.804263 1.371912 -0.625370 -0.530878 0.505304 0.521321 0.499169 0.369427 0.369303 0.324076 0 1 2 3 4 5 6 7 8 9 N Se N C H H H H H H -0.362156 1.157091 -0.200126 -0.230819 0.337769 0.352823 0.334536 0.212288 0.212190 0.186403 0 1 2 3 4 5 6 7 8 9 N Se N C H H H H H H 7.8043 32.6281 7.6254 6.5309 0.4947 0.4787 0.5008 0.6306 0.6307 0.6759 7.0000 34.0000 7.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.8043 1.3719 -0.6254 -0.5309 0.5053 0.5213 0.4992 0.3694 0.3693 0.3241 3.0236 3.0081 3.1602 3.3886 0.7363 0.7181 0.7320 0.8368 0.8367 0.8706 3.0236 3.0081 3.1602 3.3886 0.7363 0.7181 0.7320 0.8368 0.8367 0.8706 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 1.3911 0.1776 0.7103 0.7018 1.4784 0.8002 0.7085 0.8240 0.8238 0.8750 0 1 0 2 0 4 0 5 1 2 2 3 2 6 3 7 3 8 3 9 -0.003693881 -2550.508629182209 -6.81712 7.00786 0.19075 -4.90112 4.14311 -0.75800 -6.55045 5.46701 -1.08344 1.33596 3.39574 298.15 1.00 125.03 -2550.50862918 0.08248903 0.00287695 0.00141627 0.00141627 -2550.42043067 0.00570949 0.08248903 0.08819852 -2550.42043067 0.00094421 -2550.41948646 0.00000000 0.00480326 0.01205239 0.01918765 0.03604329 -2550.41948646 -0.03604329 -2550.45552975 0.05309943