Orca 5.0.4 RELEASE 1 2 3 4 5 8s4p1d 8s4p1d 14s10p6d 8s4p1d 4s 4s2p1d 4s2p1d 5s4p3d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 F N F Se N C C C C C H H H H H H 1 2 1 3 2 4 4 4 4 4 5 5 5 5 5 5 205.02370639999992 AuxInfo=1/0/N:8,7,9,6,10,1,3,5,2,4/E:(2,3)(4,5)(6,7)/CRV:2.3,3.3,4.3,5.3/rA:16nFNFSeNC3C3CC3C3HHHHHH/rB:s1;s2;s2;s4;s5;s6;s7;s8;s5s9;s6;s7;s8;s8;s9;s10;/rC:3.6145,1.9252,-.627;2.9986,.9391,.0447;3.9932,.2849,.6654;2.3395,-.2915,-1.3001;.5718,-.2176,-.7094;-.2729,-1.0774,-1.3572;-1.6019,-1.113,-1.0396;-2.1389,-.2473,-.01;-1.1833,.6276,.6316;.1409,.6231,.2689;.1428,-1.7274,-2.119;-2.2501,-1.8034,-1.5684;-3.0098,.334,-.3947;-2.7013,-.8383,.7512;-1.5058,1.3079,1.4127;.8626,1.2744,.7411; 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 565 RIJ-ON(X) (HFX calculated with O(N)) on functions 565 RIJ-COSX (HFX calculated with COS-X)) on IntName C5F2H6N2Se_opt_orca HFTyp RHF Charge 2 Mult 1 NEL 100 Dim 179 ENuc 844.9715143403 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 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 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 1.744e-03 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.003 sec Total time needed 0.007 sec 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 565 RIJ-ON(X) (HFX calculated with O(N)) on functions 565 RIJ-COSX (HFX calculated with COS-X)) on IntName C5F2H6N2Se_opt_orca HFTyp RHF Charge 2 Mult 1 NEL 100 Dim 179 ENuc 844.7989887612 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 1 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 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 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 1.745e-03 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.003 sec Total time needed 0.008 sec 9 7 9 34 7 6 6 6 6 6 1 1 1 1 1 1 205.02370639999992 AuxInfo=1/0/N:8,7,9,6,10,1,3,5,2,4/E:(2,3)(4,5)(6,7)/CRV:2.3,3.3,4.3,5.3/rA:16nFNFSeNC3C3CC3C3HHHHHH/rB:s1;s2;s2;s4;s5;s6;s7;s8;s5s9;s6;s7;s8;s8;s9;s10;/rC:3.6145,1.9252,-.627;2.9986,.9391,.0447;3.9932,.2849,.6654;2.3395,-.2915,-1.3001;.5718,-.2176,-.7094;-.2729,-1.0774,-1.3572;-1.6019,-1.113,-1.0396;-2.1389,-.2473,-.01;-1.1833,.6276,.6316;.141,.6231,.2689;.1428,-1.7274,-2.119;-2.2501,-1.8034,-1.5684;-3.0098,.334,-.3947;-2.7013,-.8383,.7512;-1.5058,1.3079,1.4127;.8626,1.2744,.7411; 2 1 Opt RIJCOSX PBEh-3c output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 8 205.02370639999992 AuxInfo=1/0/N:8,7,9,6,10,1,3,5,2,4/E:(2,3)(4,5)(6,7)/CRV:2.3,3.3,4.3,5.3/rA:16nFNFSeNC3C3CC3C3HHHHHH/rB:s1;s2;s2;s4;s5;s6;s7;s8;s5s9;s6;s7;s8;s8;s9;s10;/rC:3.5728,1.9392,-.5968;3.0043,.9171,.0623;4.0353,.2722,.6312;2.339,-.29,-1.3011;.5715,-.2171,-.7089;-.2722,-1.0792,-1.3546;-1.6013,-1.1146,-1.0377;-2.1396,-.2455,-.0117;-1.1849,.6324,.6275;.1396,.6272,.2659;.1444,-1.7315,-2.1139;-2.2487,-1.8074,-1.5644;-3.0102,.3342,-.3995;-2.7021,-.834,.7512;-1.5087,1.3157,1.4054;.8605,1.2814,.7354; 205.02370639999992 AuxInfo=1/0/N:8,7,9,6,10,1,3,5,2,4/E:(2,3)(4,5)(6,7)/CRV:2.3,3.3,4.3,5.3/rA:16nFNFSeNC3C3CC3C3HHHHHH/rB:s1;s2;s2;s4;s5;s6;s7;s8;s5s9;s6;s7;s8;s8;s9;s10;/rC:3.6088,1.927,-.6231;2.9991,.9365,.0474;3.9993,.2828,.6593;2.3392,-.2907,-1.3007;.5718,-.2183,-.7083;-.2727,-1.0778,-1.3565;-1.6017,-1.1131,-1.0395;-2.1391,-.247,-.0104;-1.1836,.6282,.6314;.1408,.6233,.2693;.1433,-1.7282,-2.1178;-2.2498,-1.8039,-1.568;-3.0094,.3346,-.3961;-2.7016,-.8377,.7508;-1.5067,1.3091,1.4116;.8623,1.2753,.7408; 205.02370639999992 AuxInfo=1/0/N:8,7,9,6,10,1,3,5,2,4/E:(2,3)(4,5)(6,7)/CRV:2.3,3.3,4.3,5.3/rA:16nFNFSeNC3C3CC3C3HHHHHH/rB:s1;s2;s2;s4;s5;s6;s7;s8;s5s9;s6;s7;s8;s8;s9;s10;/rC:3.6074,1.928,-.6237;2.9997,.9367,.0476;4.0011,.2842,.6588;2.3394,-.2918,-1.3;.5717,-.2187,-.7081;-.2728,-1.0781,-1.3565;-1.602,-1.1129,-1.0397;-2.1393,-.2467,-.0106;-1.1836,.6279,.6315;.1409,.6227,.2697;.1431,-1.7288,-2.1175;-2.2503,-1.8035,-1.5684;-3.0091,.3354,-.3966;-2.7022,-.8373,.7503;-1.5066,1.3088,1.4118;.8626,1.2741,.7416; 205.02370639999992 AuxInfo=1/0/N:8,7,9,6,10,1,3,5,2,4/E:(2,3)(4,5)(6,7)/CRV:2.3,3.3,4.3,5.3/rA:16nFNFSeNC3C3CC3C3HHHHHH/rB:s1;s2;s2;s4;s5;s6;s7;s8;s5s9;s6;s7;s8;s8;s9;s10;/rC:3.6106,1.9289,-.6129;3.0019,.9334,.0513;4.0025,.2746,.6571;2.3377,-.285,-1.306;.5703,-.2149,-.7119;-.2733,-1.0777,-1.3571;-1.6019,-1.1149,-1.0379;-2.1395,-.248,-.0095;-1.1844,.6296,.6298;.1395,.6267,.2658;.1429,-1.7293,-2.1172;-2.2497,-1.8078,-1.5641;-3.0103,.3323,-.3957;-2.6996,-.8386,.7533;-1.5077,1.3108,1.4097;.8609,1.2798,.7358; 205.02370639999992 AuxInfo=1/0/N:8,7,9,6,10,1,3,5,2,4/E:(2,3)(4,5)(6,7)/CRV:2.3,3.3,4.3,5.3/rA:16nFNFSeNC3C3CC3C3HHHHHH/rB:s1;s2;s2;s4;s5;s6;s7;s8;s5s9;s6;s7;s8;s8;s9;s10;/rC:3.6071,1.9289,-.6216;3.0002,.9366,.0487;4.0023,.2836,.6579;2.3391,-.2909,-1.3011;.5714,-.2187,-.7086;-.2731,-1.0785,-1.3565;-1.6022,-1.1133,-1.0395;-2.1395,-.2467,-.0106;-1.1836,.628,.6313;.1408,.6228,.2693;.1428,-1.7295,-2.1173;-2.2506,-1.804,-1.5677;-3.0087,.3358,-.3971;-2.7022,-.8372,.7505;-1.5066,1.309,1.4116;.8627,1.2742,.7409; -2901.773669644207 -2901.773646858004 -2901.773672311978 -2901.773672875002 -2901.773661747080 -2901.773671465603 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 F N F Se N C C C C C H H H H H H -0.093762 0.216099 -0.091638 0.681982 0.038272 -0.022669 0.051291 -0.240621 0.065149 -0.023457 0.205267 0.222541 0.280890 0.281123 0.222357 0.207177 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 F N F Se N C C C C C H H H H H H 9.1846 6.6690 9.1832 33.1657 7.5451 5.9123 6.1680 6.5654 6.1509 5.9141 0.6082 0.6063 0.5637 0.5638 0.6047 0.5950 9.0000 7.0000 9.0000 34.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.1846 0.3310 -0.1832 0.8343 -0.5451 0.0877 -0.1680 -0.5654 -0.1509 0.0859 0.3918 0.3937 0.4363 0.4362 0.3953 0.4050 1.1155 2.9843 1.1191 2.4022 3.3753 3.5008 3.6053 3.5170 3.5612 3.4690 0.8153 0.8321 0.7804 0.7804 0.8306 0.8191 1.1155 2.9843 1.1191 2.4022 3.3753 3.5008 3.6053 3.5170 3.5612 3.4690 0.8153 0.8321 0.7804 0.7804 0.8306 0.8191 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.9816 0.9820 0.9556 0.9449 1.1187 1.1446 1.4551 0.8265 1.0529 0.8356 1.0585 0.7355 0.7352 1.3971 0.8357 0.8020 0 1 1 2 1 3 3 4 4 5 4 9 5 6 5 10 6 7 6 11 7 8 7 12 7 13 8 9 8 14 9 15 2.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 F N F Se N C C C C C H H H H H H -0.184578 0.330976 -0.183229 0.834292 -0.545083 0.087745 -0.167984 -0.565437 -0.150873 0.085859 0.391773 0.393746 0.436326 0.436207 0.395256 0.405005 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 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -12407.1884 -1610.4214 -1445.6152 -1445.5626 -1445.5158 -692.8590 -692.8462 -413.3103 -413.0476 -296.4221 -296.3417 -296.1448 -296.0320 -295.0531 -233.1379 -175.7596 -175.5988 -175.3789 -73.8680 -73.8173 -73.6157 -73.4700 -73.4421 -48.0546 -45.2062 -41.2692 -36.0228 -34.7730 -34.2622 -31.7583 -30.7535 -30.1261 -27.3840 -26.4730 -26.2950 -25.9524 -25.4411 -25.0325 -24.7272 -24.3475 -23.6773 -23.1254 -22.6049 -22.1205 -22.0485 -21.7413 -21.6879 -19.2167 -18.1740 -18.0838 -14.0236 -10.8299 -10.2973 -9.7170 -7.9156 -5.5873 -5.3467 -5.2069 -4.8072 -4.2155 -3.5032 -3.4794 -3.1867 -3.0513 -2.1770 -2.1040 -1.1534 -0.2272 0.4253 1.3048 2.4143 3.0394 3.3831 3.6963 4.1643 4.7073 4.8451 5.3902 5.5887 5.7222 6.0279 6.1797 7.0872 7.5895 7.7775 8.2824 8.9319 9.0899 10.3315 11.2806 12.0489 12.6888 14.5250 15.0463 16.0515 16.1082 16.4035 16.4402 16.5612 17.1201 17.5759 18.0781 18.6025 19.0674 20.1889 21.1709 21.3284 22.8282 23.5438 23.6001 24.1639 24.2860 24.9821 25.3331 25.8868 25.9797 26.2333 26.9210 27.2060 27.7832 28.7219 29.0464 29.2252 29.9697 30.1395 31.0273 31.5835 32.6552 34.1548 35.3464 37.6092 38.0915 39.8067 40.7942 41.2073 43.3752 43.9083 44.4818 44.6393 45.6526 48.1912 48.3967 48.7434 49.4615 50.0469 50.9287 51.5472 52.3633 53.5716 53.6204 53.7380 55.7938 56.4137 59.2520 60.3586 60.5697 62.3630 62.4505 63.1182 64.4666 65.5054 71.0700 72.8927 77.3773 77.7772 77.9743 80.0090 81.9431 82.5360 84.7730 353.8133 358.4221 368.0773 373.3112 376.6861 509.1161 514.2521 881.3453 890.9105 205.02370639999992 AuxInfo=1/0/N:8,7,9,6,10,1,3,5,2,4/E:(2,3)(4,5)(6,7)/CRV:2.3,3.3,4.3,5.3/rA:16nFNFSeNC3C3CC3C3HHHHHH/rB:s1;s2;s2;s4;s5;s6;s7;s8;s5s9;s6;s7;s8;s8;s9;s10;/rC:3.6078,1.9286,-.6219;3.0002,.937,.0486;4.0017,.2836,.6583;2.3391,-.2908,-1.3012;.5713,-.2186,-.7087;-.2731,-1.0784,-1.3565;-1.6022,-1.1133,-1.0394;-2.1395,-.2468,-.0105;-1.1836,.628,.6314;.1408,.6228,.2692;.1428,-1.7294,-2.1174;-2.2506,-1.804,-1.5677;-3.0087,.3358,-.3971;-2.7022,-.8373,.7506;-1.5066,1.3088,1.4117;.8627,1.2742,.7408; -2901.80105405 844.97151434 -3746.77256839 -5674.19541344 1927.42284505 -5798.70619011 2896.90513606 2.00169005 50.000015327804 50.000015327804 100.000030655609 -82.276810516353 -5.101288205752 -87.378098722104 -0.009228865 -0.009228909 -0.009228994 -0.009228566 -0.009227240 -0.009228153 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 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