Orca 5.0.4 RELEASE 1 2 3 4 5 8s4p1d 10s7p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s3p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 N Si F F N C C H H H H H H H H 1 2 3 3 1 4 4 5 5 5 5 5 5 5 5 118.11710639999998 AuxInfo=1/0/N:7,6,3,4,1,5,2/E:(3,4)/rA:15nNSiFFNCCHHHHHHHH/rB:s1;s2;s2;s2;s5;s6;s1;s1;s5;s6;s6;s7;s7;s7;/rC:-2.6941,.2895,.4571;-1.5287,.041,-.7541;-2.0389,.8806,-2.0304;-1.388,-1.4595,-1.3266;-.0004,.4579,-.1524;1.2851,.0406,-.6773;2.2374,-.3985,.4217;-3.6556,.4873,.2397;-2.5901,-.1133,1.372;.0506,1.2533,.4649;1.7475,.8398,-1.2672;1.1252,-.7882,-1.3672;1.8193,-1.2323,.985;2.4361,.4138,1.1234;3.1948,-.7121,.0051; 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 433 RIJ-ON(X) (HFX calculated with O(N)) on functions 433 RIJ-COSX (HFX calculated with COS-X)) on IntName C2F2H8N2Si_opt_orca HFTyp RHF Charge 0 Mult 1 NEL 66 Dim 124 ENuc 419.1040860024 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 7.432e-03 Time for diagonalization 0.002 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 0.004 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 433 RIJ-ON(X) (HFX calculated with O(N)) on functions 433 RIJ-COSX (HFX calculated with COS-X)) on IntName C2F2H8N2Si_opt_orca HFTyp RHF Charge 0 Mult 1 NEL 66 Dim 124 ENuc 419.1780829679 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 7.435e-03 Time for diagonalization 0.002 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.002 sec Total time needed 0.005 sec 7 14 9 9 7 6 6 1 1 1 1 1 1 1 1 118.11710639999998 AuxInfo=1/0/N:7,6,3,4,1,5,2/E:(3,4)/rA:15nNSiFFNCCHHHHHHHH/rB:s1;s2;s2;s2;s5;s6;s1;s1;s5;s6;s6;s7;s7;s7;/rC:-2.6941,.2895,.4571;-1.5287,.041,-.7541;-2.0389,.8806,-2.0304;-1.388,-1.4595,-1.3266;-.0004,.4579,-.1524;1.2851,.0406,-.6773;2.2374,-.3985,.4217;-3.6556,.4873,.2397;-2.5901,-.1133,1.3721;.0506,1.2533,.4649;1.7475,.8398,-1.2672;1.1252,-.7882,-1.3672;1.8193,-1.2323,.985;2.4361,.4138,1.1234;3.1948,-.7121,.0051; 0 1 Opt RIJCOSX PBEh-3c output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 8 118.11710639999998 AuxInfo=1/0/N:7,6,3,4,1,5,2/E:(3,4)/rA:15nNSiFFNCCHHHHHHHH/rB:s1;s2;s2;s2;s5;s6;s1;s1;s5;s6;s6;s7;s7;s7;/rC:-2.6942,.2894,.4569;-1.5285,.0403,-.754;-2.0385,.8781,-2.0317;-1.3868,-1.4606,-1.3252;-.0008,.4584,-.1522;1.285,.0416,-.6771;2.2371,-.3992,.4213;-3.6556,.4871,.2393;-2.5895,-.1101,1.3732;.0499,1.2534,.4656;1.7475,.8415,-1.2657;1.1253,-.7862,-1.3683;1.8187,-1.2336,.9835;2.4359,.4123,1.124;3.1946,-.7125,.0043; 118.11710639999998 AuxInfo=1/0/N:7,6,3,4,1,5,2/E:(3,4)/rA:15nNSiFFNCCHHHHHHHH/rB:s1;s2;s2;s2;s5;s6;s1;s1;s5;s6;s6;s7;s7;s7;/rC:-2.694,.2889,.4564;-1.5279,.0385,-.7537;-2.0374,.8718,-2.0345;-1.3837,-1.4634,-1.3217;-.0016,.46,-.152;1.2847,.044,-.6769;2.236,-.4009,.4205;-3.6552,.4867,.2386;-2.5879,-.103,1.3757;.0489,1.2542,.4668;1.7476,.8461,-1.2622;1.1255,-.781,-1.3714;1.8166,-1.2367,.98;2.435,.4085,1.1255;3.1934,-.7136,.0029; -678.767569959806 -678.767569636857 -678.767567070706 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 N Si F F N C C H H H H H H H H -0.557296 0.600491 -0.249004 -0.249541 -0.395593 -0.153145 -0.372809 0.253384 0.251678 0.251950 0.108786 0.130810 0.130724 0.121081 0.128483 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 N Si F F N C C H H H H H H H H 7.9439 12.6316 9.4678 9.4704 7.7392 6.2593 6.6404 0.6357 0.6398 0.6512 0.7925 0.7716 0.7754 0.7962 0.7851 7.0000 14.0000 9.0000 9.0000 7.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.9439 1.3684 -0.4678 -0.4704 -0.7392 -0.2593 -0.6404 0.3643 0.3602 0.3488 0.2075 0.2284 0.2246 0.2038 0.2149 2.8062 4.0618 0.9504 0.9463 2.9132 3.7539 3.7306 0.8406 0.8433 0.8451 0.8999 0.9080 0.9118 0.9166 0.9140 2.8062 4.0618 0.9504 0.9463 2.9132 3.7539 3.7306 0.8406 0.8433 0.8451 0.8999 0.9080 0.9118 0.9166 0.9140 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 1.1036 0.8307 0.8329 0.9099 0.8951 1.1003 0.9616 0.8253 0.9838 0.9126 0.9116 0.9248 0.9314 0.9241 0 1 0 7 0 8 1 2 1 3 1 4 4 5 4 9 5 6 5 10 5 11 6 12 6 13 6 14 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 N Si F F N C C H H H H H H H H -0.943862 1.368417 -0.467806 -0.470365 -0.739203 -0.259298 -0.640400 0.364269 0.360200 0.348848 0.207492 0.228359 0.224629 0.203834 0.214885 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 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 -1818.4624 -682.1573 -682.1325 -397.8538 -397.8210 -284.8454 -283.7012 -151.8898 -105.4821 -105.4511 -105.4009 -35.2715 -34.7134 -26.7886 -25.7603 -22.3531 -18.8278 -17.0347 -15.5730 -15.0642 -14.7334 -14.4510 -14.1041 -13.5083 -13.0512 -12.9082 -12.7100 -12.5054 -11.7563 -11.5036 -10.7248 -8.9464 -8.1016 2.6196 3.6426 4.1861 4.4812 4.7711 5.1645 5.6406 5.7757 5.9952 6.1833 6.2610 6.9655 7.3972 7.7296 9.0607 12.3002 13.2070 13.6022 14.0903 14.5192 15.0451 15.2623 16.4647 16.9177 18.3026 19.4449 20.3133 22.7997 23.3007 23.7573 25.6351 26.5849 26.8415 27.1245 27.3622 27.6137 28.0353 28.1591 28.5205 28.9956 29.3068 29.5901 31.5152 32.0967 33.5094 34.3020 34.7184 34.9552 35.3386 35.5392 36.0708 36.4164 37.1714 38.1149 38.9290 39.2832 40.2235 41.5411 42.3707 43.5665 44.3663 46.4578 47.1589 48.2246 49.6247 50.2436 50.9302 53.5418 54.9474 55.5359 56.4805 58.5609 60.4311 62.0941 62.7884 63.6645 65.3869 67.1225 68.2876 69.1955 71.6485 73.8027 76.1257 80.6014 81.8575 371.5484 379.7703 518.3296 521.7883 892.8612 893.0756 118.11710639999998 AuxInfo=1/0/N:7,6,3,4,1,5,2/E:(3,4)/rA:15nNSiFFNCCHHHHHHHH/rB:s1;s2;s2;s2;s5;s6;s1;s1;s5;s6;s6;s7;s7;s7;/rC:-2.6939,.2888,.4563;-1.5277,.038,-.7535;-2.0372,.8702,-2.0351;-1.3832,-1.4641,-1.3206;-.0015,.4606,-.152;1.2848,.0448,-.6769;2.2357,-.4014,.4203;-3.6552,.4865,.2385;-2.5878,-.1018,1.3762;.0489,1.2548,.4667;1.7479,.8473,-1.2614;1.1256,-.7796,-1.3723;1.8159,-1.2374,.9791;2.4348,.4075,1.126;3.193,-.7141,.0026; -678.78767335 419.10408600 -1097.89175935 -1771.41396972 673.52221037 -1354.11636507 675.32869173 2.00512192 33.000125661700 33.000125661700 66.000251323401 -37.542261407121 -3.034893774710 -40.577155181830 -0.006355378 -0.006355749 -0.006356978 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 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 -1818.4598 -682.1520 -682.1299 -397.8522 -397.8209 -284.8449 -283.7005 -151.8874 -105.4794 -105.4483 -105.3991 -35.2685 -34.7086 -26.7877 -25.7584 -22.3535 -18.8262 -17.0360 -15.5750 -15.0668 -14.7308 -14.4517 -14.0988 -13.5067 -13.0485 -12.9052 -12.7090 -12.5014 -11.7615 -11.5025 -10.7230 -8.9436 -8.1015 2.6203 3.6422 4.1891 4.4848 4.7727 5.1602 5.6438 5.7775 5.9977 6.1851 6.2555 6.9616 7.4022 7.7298 9.0652 12.2975 13.2158 13.6036 14.0945 14.5177 15.0457 15.2720 16.4648 16.9178 18.3075 19.4485 20.3179 22.8021 23.2867 23.7573 25.6257 26.5858 26.8197 27.1295 27.3691 27.6191 28.0447 28.1651 28.5136 28.9984 29.3150 29.5984 31.5191 32.0953 33.4997 34.3073 34.7245 34.9567 35.3467 35.5323 36.0811 36.4148 37.1705 38.1218 38.9479 39.2797 40.2258 41.5746 42.3656 43.5622 44.3627 46.4419 47.1425 48.2430 49.6261 50.2492 50.8970 53.5437 54.9698 55.5464 56.4978 58.5724 60.4438 62.0997 62.7986 63.6690 65.3857 67.1104 68.2852 69.1975 71.6494 73.8018 76.1225 80.6014 81.8677 371.5449 379.7713 518.3279 521.7911 892.8737 893.0751 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 N Si F F N C C H H H H H H H H -0.944251 1.368565 -0.467806 -0.470341 -0.739070 -0.259595 -0.640194 0.364310 0.360298 0.348767 0.207633 0.228390 0.224696 0.203744 0.214855 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 N Si F F N C C H H H H H H H H -0.557281 0.600191 -0.249077 -0.249534 -0.395436 -0.153118 -0.372817 0.253390 0.251731 0.251912 0.108887 0.130828 0.130765 0.121063 0.128497 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 N Si F F N C C H H H H H H H H 7.9443 12.6314 9.4678 9.4703 7.7391 6.2596 6.6402 0.6357 0.6397 0.6512 0.7924 0.7716 0.7753 0.7963 0.7851 7.0000 14.0000 9.0000 9.0000 7.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.9443 1.3686 -0.4678 -0.4703 -0.7391 -0.2596 -0.6402 0.3643 0.3603 0.3488 0.2076 0.2284 0.2247 0.2037 0.2149 2.8060 4.0618 0.9504 0.9463 2.9133 3.7539 3.7305 0.8406 0.8433 0.8453 0.8998 0.9080 0.9118 0.9166 0.9140 2.8060 4.0618 0.9504 0.9463 2.9133 3.7539 3.7305 0.8406 0.8433 0.8453 0.8998 0.9080 0.9118 0.9166 0.9140 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.1034 0.8307 0.8329 0.9100 0.8951 1.1006 0.9614 0.8254 0.9837 0.9127 0.9116 0.9248 0.9314 0.9240 0 1 0 7 0 8 1 2 1 3 1 4 4 5 4 9 5 6 5 10 5 11 6 12 6 13 6 14 -0.006357177 -678.767566877479 11.51712 -11.40287 0.11424 0.87584 -0.59415 0.28169 8.26362 -7.23832 1.02530 1.06941 2.71824