Orca 5.0.4 RELEASE 1 2 3 4 5 8s4p1d 14s10p6d 10s7p1d 8s4p1d 4s 4s2p1d 5s4p3d 4s3p1d 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 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 F Se F P C C C C C C C C C C C C P C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 1 2 1 3 4 4 4 4 4 4 4 4 4 4 4 4 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 467.1611283999997 AuxInfo=1/0/N:8,14,21,27,7,9,13,15,20,22,26,28,6,10,12,16,19,23,25,29,5,11,18,24,1,3,4,17,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:49nFSeFPC3C3C3C3C3C3C3C3C3C3C3C3PC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s4;s5;s6;s7;s8;s5s9;s4;s11;s12;s13;s14;s11s15;s2;s17;s18;s19;s20;s21;s18s22;s17;s24;s25;s26;s27;s24s28;s6;s7;s8;s9;s10;s12;s13;s14;s15;s16;s19;s20;s21;s22;s23;s25;s26;s27;s28;s29;/rC:.4677,-1.0844,1.5668;-.0541,.5624,.9281;-.6039,2.1378,.0997;-1.4551,-.7981,-.3458;-2.5398,-1.3139,1.0274;-3.2043,-.4194,1.8679;-4.0174,-.8891,2.8847;-4.1778,-2.2565,3.0722;-3.518,-3.1513,2.246;-2.6954,-2.6807,1.2316;-2.4978,.3568,-1.2943;-1.8875,1.0878,-2.3165;-2.6443,1.8712,-3.169;-4.0249,1.9212,-3.0321;-4.6422,1.1823,-2.0364;-3.8851,.406,-1.1707;1.5847,.641,-.7406;2.7817,1.8109,.004;4.1511,1.5488,-.0409;5.0656,2.5018,.3835;4.6288,3.7278,.858;3.2694,4.0021,.8907;2.3512,3.0608,.4561;2.3777,-.9804,-.5666;2.2194,-1.8437,-1.6482;2.7798,-3.1131,-1.6268;3.4994,-3.5269,-.5185;3.6547,-2.6763,.57;3.0913,-1.4139,.5521;-3.0956,.6489,1.72;-4.5269,-.1886,3.5332;-4.8153,-2.6216,3.8666;-3.6354,-4.2165,2.3941;-2.1677,-3.3808,.5962;-.8142,1.0437,-2.4523;-2.1548,2.4415,-3.9472;-4.6165,2.5275,-3.7055;-5.7188,1.2057,-1.9291;-4.3896,-.169,-.4066;4.5165,.6011,-.4132;6.1237,2.2795,.3415;5.3428,4.4688,1.1922;2.9171,4.9604,1.2491;1.2985,3.3064,.4664;1.6532,-1.521,-2.5134;2.6526,-3.7744,-2.4735;3.9396,-4.5153,-.4973;4.2066,-3.0063,1.4401;3.2091,-.7617,1.4066; 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 1654 RIJ-ON(X) (HFX calculated with O(N)) on functions 1654 RIJ-COSX (HFX calculated with COS-X)) on IntName C24F2H20P2Se_hess_orca HFTyp RHF Charge 0 Mult 1 NEL 246 Dim 498 ENuc 3815.9405646308 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 4.341e-04 Time for diagonalization 0.050 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.039 sec Total time needed 0.096 sec 9 34 9 15 6 6 6 6 6 6 6 6 6 6 6 6 15 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 467.1611283999997 AuxInfo=1/0/N:8,14,21,27,7,9,13,15,20,22,26,28,6,10,12,16,19,23,25,29,5,11,18,24,1,3,4,17,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:49nFSeFPC3C3C3C3C3C3C3C3C3C3C3C3PC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s4;s5;s6;s7;s8;s5s9;s4;s11;s12;s13;s14;s11s15;s2;s17;s18;s19;s20;s21;s18s22;s17;s24;s25;s26;s27;s24s28;s6;s7;s8;s9;s10;s12;s13;s14;s15;s16;s19;s20;s21;s22;s23;s25;s26;s27;s28;s29;/rC:.4677,-1.0844,1.5668;-.0541,.5624,.9281;-.6039,2.1378,.0997;-1.4551,-.7981,-.3458;-2.5398,-1.3139,1.0274;-3.2043,-.4194,1.8679;-4.0174,-.8891,2.8847;-4.1778,-2.2565,3.0722;-3.518,-3.1513,2.246;-2.6954,-2.6807,1.2316;-2.4978,.3568,-1.2943;-1.8875,1.0878,-2.3165;-2.6443,1.8712,-3.169;-4.0249,1.9212,-3.0321;-4.6422,1.1823,-2.0364;-3.8851,.406,-1.1707;1.5847,.641,-.7406;2.7817,1.8109,.004;4.1511,1.5488,-.0409;5.0656,2.5018,.3835;4.6288,3.7278,.858;3.2694,4.0021,.8907;2.3512,3.0608,.4561;2.3777,-.9804,-.5666;2.2194,-1.8437,-1.6482;2.7798,-3.1131,-1.6268;3.4994,-3.5269,-.5185;3.6547,-2.6763,.57;3.0913,-1.4139,.5521;-3.0956,.6489,1.72;-4.5269,-.1886,3.5332;-4.8153,-2.6216,3.8666;-3.6354,-4.2164,2.3941;-2.1677,-3.3808,.5962;-.8142,1.0437,-2.4523;-2.1548,2.4415,-3.9472;-4.6165,2.5275,-3.7055;-5.7188,1.2057,-1.9291;-4.3896,-.169,-.4066;4.5165,.6011,-.4132;6.1237,2.2795,.3415;5.3428,4.4688,1.1922;2.9171,4.9604,1.2491;1.2985,3.3064,.4664;1.6532,-1.521,-2.5134;2.6526,-3.7744,-2.4735;3.9396,-4.5153,-.4973;4.2066,-3.0063,1.4401;3.2091,-.7617,1.4066; 0 1 Freq RIJCOSX PBEh-3c output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 16 0.00 0.00 0.00 0.00 0.00 0.00 14.99 19.29 32.61 35.82 40.53 43.69 50.98 73.93 83.65 88.63 97.09 103.54 111.97 162.57 169.07 193.89 209.74 213.28 222.79 233.88 235.24 263.68 274.46 276.26 283.79 390.81 412.54 416.13 418.25 425.59 428.17 430.12 433.48 459.59 463.47 508.48 515.62 525.77 528.44 540.77 576.94 643.53 644.17 645.23 645.41 718.07 721.21 730.62 731.18 737.07 738.17 740.55 742.28 785.27 785.91 792.76 793.28 895.69 897.99 904.31 905.84 977.31 977.70 987.74 988.74 1029.18 1032.51 1038.69 1041.08 1042.51 1042.97 1043.53 1044.55 1053.98 1055.99 1061.14 1065.35 1083.21 1083.54 1086.59 1087.34 1138.74 1139.50 1147.72 1148.24 1152.19 1154.54 1161.48 1162.77 1217.12 1217.31 1217.81 1218.28 1247.53 1248.12 1257.69 1260.60 1357.98 1361.40 1370.92 1372.10 1402.32 1402.40 1409.64 1412.10 1516.95 1517.21 1523.14 1523.65 1569.90 1571.27 1573.74 1573.93 1690.23 1691.51 1695.15 1695.86 1711.74 1711.86 1712.50 1712.75 3254.72 3259.75 3261.40 3264.69 3265.15 3267.25 3267.58 3272.08 3273.57 3276.90 3278.05 3282.30 3282.35 3286.54 3287.06 3290.26 3291.57 3292.26 3293.42 3298.41 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 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 0.000000 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28.4973 28.6653 28.7434 28.7936 28.9176 29.0479 29.0883 29.2417 29.3146 29.5613 29.6031 29.7833 29.9592 30.1240 30.4594 30.6359 30.7037 31.1222 31.3556 31.4348 31.7059 31.9179 32.2150 32.4191 32.8839 33.9053 34.1826 34.3527 34.7325 34.8778 34.9735 35.0860 35.1271 35.6328 35.6775 35.8449 35.9963 36.1781 36.2293 36.4385 36.5169 36.5495 37.0154 37.4523 37.5595 37.6878 38.2763 38.4268 38.7443 39.1436 39.7063 39.8270 39.9319 40.2819 40.7154 40.7723 41.2747 41.6840 41.7818 41.8609 41.9001 41.9259 41.9548 42.0886 42.2270 42.3482 42.4252 42.5307 42.6181 42.8595 43.1652 43.2362 43.6244 43.7294 44.2931 44.4861 44.6532 45.0513 45.2495 46.6777 47.0363 47.3810 49.2997 49.9945 50.1852 50.2373 50.5630 50.8462 50.9560 51.3363 51.5265 52.1224 52.1696 52.7239 52.7694 54.8184 54.8561 56.0376 56.0884 56.2412 56.3085 56.5238 56.6190 58.0721 58.0973 58.2801 58.3728 58.7494 58.8735 59.2459 59.4205 59.6720 59.7723 59.8357 59.9191 59.9323 60.0013 60.1188 60.1558 60.1667 60.2782 60.4330 60.4642 60.4837 60.5562 60.6856 60.8384 64.2634 64.3118 64.3555 64.4342 64.5934 64.6642 64.7722 64.8054 64.8611 64.9037 64.9637 65.1166 68.3005 69.9103 70.0628 70.2695 70.4150 71.6170 71.8309 71.9336 72.0434 74.1818 74.2480 74.3058 74.3904 74.5776 74.6219 74.8221 74.9047 75.3085 75.3852 75.4623 75.5163 75.6011 75.7428 75.8754 76.0301 76.1785 76.3125 76.3515 76.4734 77.2804 77.3524 77.4184 77.5083 80.3078 83.4006 83.4446 84.1173 84.1496 89.1494 91.7384 92.3153 93.6304 93.7019 93.9533 94.0208 95.9663 99.5347 360.2753 360.6616 361.3790 361.5105 371.2311 371.2669 371.4114 371.5650 371.7155 371.9231 373.3970 373.5908 383.7651 383.8641 384.1904 384.2504 384.7774 384.8162 384.9307 385.0274 395.7721 395.7857 395.8927 395.9922 886.1832 895.3295 0.0000000 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 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 F Se F P C C C C C C C C C C C C P C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.505500 0.734765 -0.511028 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0.9088 0.9088 0.9089 0.9110 0.9046 0.9100 0.9104 0.9106 0.9022 0.9049 0.9097 0.9101 0.9092 0.9225 0.9143 0.9098 0.9094 0.9096 0.9019 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.6387 0.6006 0.9286 0.9226 1.0004 0.9110 1.3406 1.4024 1.4591 0.8984 1.4065 0.9167 1.4315 0.9171 1.4221 0.9173 0.9138 1.3585 1.3854 1.4600 0.8941 1.4059 0.9183 1.4294 0.9180 1.4361 0.9186 0.9037 0.9606 0.9596 1.3808 1.3739 1.4411 0.9023 1.4261 0.9177 1.4116 0.9183 1.4392 0.9182 0.8706 1.3873 1.3377 1.4235 0.9142 1.4345 0.9181 1.3990 0.9177 1.4655 0.9176 0.9028 0 1 1 2 1 3 1 16 3 4 3 10 4 5 4 9 5 6 5 29 6 7 6 30 7 8 7 31 8 9 8 32 9 33 10 11 10 15 11 12 11 34 12 13 12 35 13 14 13 36 14 15 14 37 15 38 16 17 16 23 17 18 17 22 18 19 18 39 19 20 19 40 20 21 20 41 21 22 21 42 22 43 23 24 23 28 24 25 24 44 25 26 25 45 26 27 26 46 27 28 27 47 28 48 -0.043544207 -4206.211348384628 0.50973 -0.53719 -0.02745 -7.74211 7.23094 -0.51117 -10.78665 10.81880 0.03215 0.51292 1.30374 298.15 1.00 487.33 -4206.21134838 0.38443371 0.02378263 0.00141627 0.00141627 -4205.80029950 0.02661518 0.38443371 0.41104888 -4205.80029950 0.00094421 -4205.79935530 0.00000000 0.04299192 0.01734241 0.02111429 0.08144861 -4205.79935530 -0.08144861 -4205.88080391 0.33054448