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 16 17 18 19 20 21 22 23 24 25 N C C Se F N C C C C H H H H H H H H H H H H H H H H 1 2 2 3 4 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 198.03600319999998 AuxInfo=1/0/N:3,8,10,2,7,9,5,1,6,4/E:(2,3)(5,6)/CRV:10.3/rA:26nNCCSe3FNCCCCHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s4;s4;s6;s7;s6;s9;s1;s2;s2;s3;s3;s3;s7;s7;s8;s8;s8;s9;s9;s10;s10;s10;/rC:1.5835,-.1634,-.639;3.0133,.209,-.7393;3.8437,-.1194,.4858;.5323,.8712,.2983;.6765,.177,1.8922;-1.0363,.3654,-.2257;-1.3419,-.9967,-.6859;-1.3538,-2.0448,.4133;-2.1748,1.2198,.1912;-2.8736,1.8419,-1.0007;1.4188,-1.1641,-.5671;3.0729,1.2696,-.99;3.3781,-.3231,-1.6174;4.8904,.1062,.2873;3.5468,.4618,1.3591;3.7814,-1.1762,.7448;-2.3261,-.927,-1.1494;-.6618,-1.2597,-1.4982;-2.0353,-1.7744,1.219;-1.6898,-2.9961,.0034;-.3713,-2.2112,.8554;-2.8545,.6023,.7812;-1.83,2.0058,.8689;-3.7259,2.4266,-.6572;-2.2081,2.5067,-1.5489;-3.2545,1.0929,-1.6942; 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 675 RIJ-ON(X) (HFX calculated with O(N)) on functions 675 RIJ-COSX (HFX calculated with COS-X)) on IntName C6FH16N2Se_opt_orca HFTyp RHF Charge 1 Mult 1 NEL 108 Dim 199 ENuc 990.0485746097 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 6.559e-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 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 675 RIJ-ON(X) (HFX calculated with O(N)) on functions 675 RIJ-COSX (HFX calculated with COS-X)) on IntName C6FH16N2Se_opt_orca HFTyp RHF Charge 1 Mult 1 NEL 108 Dim 199 ENuc 989.9128115993 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 6.539e-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 7 6 6 34 9 7 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 198.03600319999998 AuxInfo=1/0/N:3,8,10,2,7,9,5,1,6,4/E:(2,3)(5,6)/CRV:10.3/rA:26nNCCSe3FNCCCCHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s4;s4;s6;s7;s6;s9;s1;s2;s2;s3;s3;s3;s7;s7;s8;s8;s8;s9;s9;s10;s10;s10;/rC:1.5835,-.1634,-.639;3.0133,.209,-.7393;3.8437,-.1194,.4858;.5323,.8712,.2983;.6765,.177,1.8922;-1.0363,.3654,-.2257;-1.3419,-.9967,-.6859;-1.3538,-2.0448,.4133;-2.1748,1.2198,.1912;-2.8736,1.8419,-1.0007;1.4188,-1.1641,-.5671;3.0729,1.2697,-.99;3.3781,-.3231,-1.6174;4.8904,.1062,.2873;3.5468,.4618,1.3591;3.7814,-1.1762,.7448;-2.3261,-.927,-1.1494;-.6618,-1.2597,-1.4982;-2.0353,-1.7744,1.219;-1.6898,-2.9961,.0034;-.3713,-2.2112,.8554;-2.8545,.6023,.7812;-1.83,2.0058,.8689;-3.7259,2.4266,-.6572;-2.2081,2.5067,-1.5489;-3.2545,1.0929,-1.6942; 1 1 Opt RIJCOSX PBEh-3c output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 8 198.03600319999998 AuxInfo=1/0/N:3,8,10,2,7,9,5,1,6,4/E:(2,3)(5,6)/CRV:10.3/rA:26nNCCSe3FNCCCCHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s4;s4;s6;s7;s6;s9;s1;s2;s2;s3;s3;s3;s7;s7;s8;s8;s8;s9;s9;s10;s10;s10;/rC:1.5836,-.1667,-.6352;3.0137,.2025,-.7384;3.8441,-.1201,.488;.5327,.8755,.2943;.6736,.1917,1.8932;-1.0358,.3682,-.228;-1.3398,-.9936,-.6901;-1.3502,-2.0431,.4075;-2.1746,1.2202,.1923;-2.8792,1.8403,-.9971;1.4166,-1.1666,-.5581;3.0752,1.2615,-.996;3.3771,-.3358,-1.6134;4.891,.1034,.288;3.5483,.466,1.3585;3.7809,-1.1755,.7526;-2.3241,-.9247,-1.1537;-.6591,-1.2544,-1.5025;-2.0319,-1.775,1.2138;-1.6851,-2.9941,-.004;-.3674,-2.2091,.8489;-2.8507,.6019,.7857;-1.8285,2.0075,.8679;-3.7305,2.4244,-.6501;-2.2169,2.5054,-1.5488;-3.2627,1.0905,-1.6883; -2846.830064411842 -2846.830065421623 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 N C C Se F N C C C C H H H H H H H H H H H H H H H H -0.375321 -0.164087 -0.377739 1.065424 -0.326942 -0.247245 -0.162649 -0.373261 -0.151402 -0.364519 0.275746 0.144475 0.157429 0.159849 0.137881 0.142356 0.157612 0.140265 0.146963 0.158242 0.128998 0.147134 0.140894 0.157404 0.141949 0.140543 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 N C C Se F N C C C C H H H H H H H H H H H H H H H H 7.7372 6.3321 6.6514 32.6523 9.4195 7.5652 6.3417 6.6478 6.3331 6.6296 0.5857 0.7328 0.7075 0.7277 0.7641 0.7583 0.7115 0.7330 0.7463 0.7289 0.7808 0.7220 0.7411 0.7327 0.7589 0.7587 7.0000 6.0000 6.0000 34.0000 9.0000 7.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.7372 -0.3321 -0.6514 1.3477 -0.4195 -0.5652 -0.3417 -0.6478 -0.3331 -0.6296 0.4143 0.2672 0.2925 0.2723 0.2359 0.2417 0.2885 0.2670 0.2537 0.2711 0.2192 0.2780 0.2589 0.2673 0.2411 0.2413 2.8890 3.6389 3.6780 3.3270 0.9446 2.9811 3.6300 3.6816 3.6350 3.6734 0.8041 0.8876 0.8770 0.8931 0.9094 0.9050 0.8839 0.8901 0.9016 0.8924 0.9177 0.8805 0.8934 0.8950 0.9063 0.9076 2.8890 3.6389 3.6780 3.3270 0.9446 2.9811 3.6300 3.6816 3.6350 3.6734 0.8041 0.8876 0.8770 0.8931 0.9094 0.9050 0.8839 0.8901 0.9016 0.8924 0.9177 0.8805 0.8934 0.8950 0.9063 0.9076 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.8755 1.1590 0.7687 0.9770 0.8988 0.8869 0.8992 0.9150 0.9154 0.8078 1.2182 0.8644 0.8504 0.9731 0.8831 0.8935 0.9112 0.8988 0.9187 0.9752 0.8863 0.9018 0.9009 0.9167 0.9140 0 1 0 3 0 10 1 2 1 11 1 12 2 13 2 14 2 15 3 4 3 5 5 6 5 8 6 7 6 16 6 17 7 18 7 19 7 20 8 9 8 21 8 22 9 23 9 24 9 25 1.0000000 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 N C C Se F N C C C C H H H H H H H H H H H H H H H H -0.737204 -0.332097 -0.651425 1.347732 -0.419516 -0.565167 -0.341721 -0.647771 -0.333109 -0.629555 0.414322 0.267194 0.292510 0.272304 0.235863 0.241687 0.288466 0.266968 0.253718 0.271060 0.219169 0.278037 0.258850 0.267280 0.241056 0.241347 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 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -12404.0901 -1607.1153 -1442.3133 -1442.2639 -1442.2298 -687.4818 -404.5303 -404.3897 -289.6033 -289.5759 -289.5424 -287.7587 -287.5643 -287.5373 -229.8772 -172.4134 -172.3585 -172.1992 -70.5468 -70.5217 -70.3568 -70.3247 -70.2655 -40.2110 -34.1050 -32.5231 -28.1052 -27.8062 -26.6413 -25.2822 -23.8995 -23.2854 -22.5425 -21.1179 -20.5478 -19.8470 -18.8787 -18.5281 -18.3965 -17.9633 -17.6903 -17.5043 -17.1377 -17.0292 -16.3581 -16.1192 -15.6843 -15.5356 -15.3631 -15.1091 -14.9704 -14.8475 -13.9164 -12.9910 -4.9870 -4.3099 -2.7920 -1.1983 -0.1304 0.4946 0.5827 0.8658 0.9177 1.2364 1.3801 1.5456 1.6331 1.8049 1.9338 2.1859 2.2911 2.4357 2.6748 2.8272 2.8453 3.2696 3.5744 3.9651 3.9936 4.9719 6.6958 7.5125 7.8856 8.8139 9.2171 9.4540 9.7746 10.0289 10.2640 10.8133 10.9568 11.3210 11.4595 11.6952 12.3829 12.7666 13.1128 13.6404 14.0534 14.6900 14.9373 15.7984 17.4065 17.5359 18.3421 18.9723 20.4052 21.9111 22.4178 22.5295 23.0161 23.4282 23.4849 23.7556 24.0315 24.2673 24.5039 24.5635 24.8381 24.9958 25.1840 25.3074 25.4789 25.6783 26.4676 26.6210 26.8704 26.9126 27.3791 28.0828 29.8859 30.4448 30.7324 30.9340 31.5042 31.8379 33.7159 34.2930 34.4762 35.6380 36.4250 37.1239 37.9533 38.5510 39.7902 41.2440 41.3538 43.2795 44.1430 44.8438 45.4768 46.2816 47.1798 47.6994 49.8522 49.9726 50.2696 50.5952 50.7319 51.7820 52.1909 52.4627 54.1753 55.1917 55.8479 56.8364 57.9958 58.0684 59.4555 60.7339 61.2091 61.2673 61.8097 62.0152 62.7955 63.3375 63.7159 64.7741 67.5415 67.9853 68.2874 68.9879 70.0022 70.5004 71.5308 84.6488 85.1227 87.0583 88.4206 89.3653 366.5633 367.1081 368.0455 374.9712 375.6769 377.5424 515.8614 519.0595 884.0275 198.03600319999998 AuxInfo=1/0/N:3,8,10,2,7,9,5,1,6,4/E:(2,3)(5,6)/CRV:10.3/rA:26nNCCSe3FNCCCCHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s4;s4;s6;s7;s6;s9;s1;s2;s2;s3;s3;s3;s7;s7;s8;s8;s8;s9;s9;s10;s10;s10;/rC:1.5852,-.1649,-.6324;3.0145,.2058,-.738;3.8475,-.1199,.4856;.5332,.8734,.3002;.6715,.1832,1.8971;-1.0344,.3682,-.2259;-1.3385,-.993,-.6896;-1.3571,-2.0422,.4081;-2.173,1.221,.1923;-2.8796,1.8365,-.9982;1.4182,-1.165,-.5597;3.0745,1.2654,-.9932;3.3763,-.3303,-1.6151;4.8935,.1069,.2845;3.5521,.4621,1.359;3.7871,-1.1764,.7461;-2.3197,-.9228,-1.1593;-.6529,-1.2549,-1.4976;-2.0429,-1.7729,1.2104;-1.6914,-2.9925,-.0054;-.377,-2.2101,.855;-2.848,.6052,.7898;-1.8257,2.0112,.8639;-3.729,2.4235,-.6513;-2.2178,2.4981,-1.5545;-3.2665,1.0845,-1.685; -2846.86726008 990.04857461 -3836.91583469 -5900.21431553 2063.29848085 -5688.57017794 2841.70291787 2.00181734 54.000286904399 54.000286904399 108.000573808797 -81.754009349460 -5.365427819171 -87.119437168632 -0.014545969 -0.014548565 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 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 2.0000 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