Orca 5.0.4 RELEASE 1 2 3 4 5 8s4p1d 8s4p1d 10s7p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s3p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 C N Si F F N C H H H H H H H H 1 2 3 4 4 2 1 5 5 5 5 5 5 5 5 118.1171064 AuxInfo=1/0/N:1,7,4,5,2,6,3/E:(1,2)(3,4)(5,6)/rA:15nCNSiFFNCHHHHHHHH/rB:s1;s2;s3;s3;s3;s6;s1;s1;s1;s2;s6;s7;s7;s7;/rC:1.7315,.9833,.0059;1.1477,.1772,-1.0437;.1844,-1.1909,-.7595;.9109,-2.4275,-.0212;-.1782,-1.7526,-2.2258;-1.1232,-.7939,.246;-1.9358,.3972,.1314;2.775,.7289,.2112;1.6859,2.0472,-.2349;1.1747,.8413,.9317;1.5814,.2928,-1.9448;-1.5137,-1.5023,.8455;-1.4091,1.1452,-.4591;-2.8997,.2157,-.3522;-2.1315,.8385,1.1111; 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 428.5693522499 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 1.199e-02 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 0.004 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 428.6276770133 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 1.200e-02 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 0.004 sec 6 7 14 9 9 7 6 1 1 1 1 1 1 1 1 118.1171064 AuxInfo=1/0/N:1,7,4,5,2,6,3/E:(1,2)(3,4)(5,6)/rA:15nCNSiFFNCHHHHHHHH/rB:s1;s2;s3;s3;s3;s6;s1;s1;s1;s2;s6;s7;s7;s7;/rC:1.7315,.9833,.0059;1.1477,.1772,-1.0437;.1844,-1.1909,-.7595;.9109,-2.4275,-.0212;-.1782,-1.7526,-2.2258;-1.1232,-.7939,.246;-1.9358,.3972,.1314;2.775,.7289,.2112;1.6859,2.0472,-.2349;1.1747,.8413,.9317;1.5814,.2928,-1.9448;-1.5137,-1.5023,.8455;-1.4091,1.1452,-.4591;-2.8997,.2157,-.3522;-2.1315,.8385,1.1111; 0 1 Opt RIJCOSX PBEh-3c output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 8 118.1171064 AuxInfo=1/0/N:1,7,4,5,2,6,3/E:(1,2)(3,4)(5,6)/rA:15nCNSiFFNCHHHHHHHH/rB:s1;s2;s3;s3;s3;s6;s1;s1;s1;s2;s6;s7;s7;s7;/rC:1.7306,.9836,.006;1.1479,.1766,-1.0436;.1844,-1.1912,-.7599;.9104,-2.4278,-.0216;-.1776,-1.7529,-2.2264;-1.1232,-.7942,.2453;-1.9351,.3974,.1318;2.7741,.7298,.212;1.6845,2.0474,-.2354;1.1735,.8418,.9316;1.5826,.2916,-1.9443;-1.5139,-1.5027,.8446;-1.4089,1.145,-.4597;-2.8999,.2165,-.3504;-2.129,.8393,1.1117; -678.753294184138 -678.753296380209 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 C N Si F F N C H H H H H H H H -0.257636 -0.407013 0.601263 -0.249307 -0.247906 -0.403827 -0.257587 0.111814 0.114543 0.131725 0.253543 0.253176 0.132533 0.110783 0.113897 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 C N Si F F N C H H H H H H H H 6.4811 7.7478 12.6275 9.4661 9.4661 7.7448 6.4794 0.7861 0.7875 0.7750 0.6435 0.6443 0.7730 0.7882 0.7895 6.0000 7.0000 14.0000 9.0000 9.0000 7.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.4811 -0.7478 1.3725 -0.4661 -0.4661 -0.7448 -0.4794 0.2139 0.2125 0.2250 0.3565 0.3557 0.2270 0.2118 0.2105 3.7353 2.9126 4.0502 0.9524 0.9532 2.9202 3.7341 0.9029 0.9074 0.9159 0.8396 0.8397 0.9169 0.9033 0.9078 3.7353 2.9126 4.0502 0.9524 0.9532 2.9202 3.7341 0.9029 0.9074 0.9159 0.8396 0.8397 0.9169 0.9033 0.9078 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9713 0.9153 0.9208 0.9197 1.0814 0.8253 0.9102 0.9109 1.0892 0.9734 0.8257 0.9184 0.9152 0.9214 0 1 0 7 0 8 0 9 1 2 1 10 2 3 2 4 2 5 5 6 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 C N Si F F N C H H H H H H H H -0.481088 -0.747752 1.372455 -0.466100 -0.466060 -0.744836 -0.479391 0.213871 0.212505 0.224989 0.356456 0.355667 0.227039 0.211784 0.210460 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 -1818.4311 -682.1869 -682.1697 -397.9305 -397.9286 -284.7356 -284.7080 -151.8617 -105.4613 -105.4121 -105.3738 -35.2856 -34.7516 -26.8785 -26.3816 -20.5723 -20.3777 -17.0848 -15.5142 -15.0242 -14.6181 -14.1935 -14.0124 -13.4335 -13.1493 -13.1202 -12.7500 -12.7327 -12.4716 -11.7269 -11.2041 -8.1852 -8.1169 2.6463 3.6889 3.9802 4.3203 4.8700 5.4509 5.5692 5.6591 5.7724 6.2093 6.3430 6.6725 7.3832 7.9124 9.3316 12.3994 12.5543 13.3886 13.8415 14.0764 14.5118 15.7227 16.5433 17.2785 17.9092 19.0743 21.4490 22.4832 23.2354 24.0522 25.4839 26.5856 26.7642 27.3870 27.5528 27.8411 28.0547 28.2194 28.6178 28.9591 29.0279 30.8687 31.1636 32.0070 32.0920 33.3814 34.1987 34.6397 34.7057 35.6828 36.2016 36.5178 37.6322 37.8289 38.2352 40.3661 40.6967 41.1758 41.3670 43.3367 44.4747 46.4010 47.3442 48.5157 49.0131 51.6977 51.9859 53.4332 55.1342 57.5228 57.6224 58.4745 58.9385 62.5556 63.3342 65.9485 66.4617 66.7084 66.9478 69.5220 70.6146 73.3074 76.1533 81.0548 82.0600 373.4182 373.9469 520.6726 521.9974 892.6141 893.2792 118.1171064 AuxInfo=1/0/N:1,7,4,5,2,6,3/E:(1,2)(3,4)(5,6)/rA:15nCNSiFFNCHHHHHHHH/rB:s1;s2;s3;s3;s3;s6;s1;s1;s1;s2;s6;s7;s7;s7;/rC:1.7281,.9845,.0066;1.1486,.1747,-1.0427;.1844,-1.192,-.7614;.9086,-2.429,-.0226;-.1747,-1.7539,-2.2287;-1.1237,-.7951,.2424;-1.9336,.3983,.1327;2.772,.7333,.2136;1.6794,2.0479,-.236;1.171,.842,.9321;1.5864,.2881,-1.9421;-1.5147,-1.5039,.8411;-1.41,1.1434,-.4642;-2.9021,.2187,-.3422;-2.1192,.843,1.1129; -678.77443382 428.56935225 -1107.34378607 -1790.15965366 682.81586759 -1354.08443322 675.30999940 2.00513014 33.000019662810 33.000019662810 66.000039325620 -37.538426471769 -3.033901900100 -40.572328371869 -0.006653652 -0.006654294 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 -1818.4244 -682.1840 -682.1651 -397.9297 -397.9280 -284.7377 -284.7096 -151.8564 -105.4557 -105.4066 -105.3689 -35.2836 -34.7484 -26.8812 -26.3828 -20.5765 -20.3798 -17.0839 -15.5148 -15.0216 -14.6168 -14.1940 -14.0128 -13.4342 -13.1523 -13.1197 -12.7489 -12.7312 -12.4688 -11.7285 -11.2059 -8.1880 -8.1184 2.6482 3.6980 3.9801 4.3204 4.8742 5.4423 5.5554 5.6673 5.7790 6.2116 6.3372 6.6703 7.3811 7.9118 9.3426 12.3943 12.5504 13.3886 13.8438 14.0799 14.5150 15.7149 16.5496 17.2765 17.9475 19.0709 21.4508 22.4993 23.2368 24.0457 25.4737 26.5883 26.7698 27.3875 27.5628 27.8512 28.0526 28.2220 28.6176 28.9543 29.0130 30.8798 31.1607 32.0016 32.0983 33.3780 34.2021 34.6467 34.7096 35.6915 36.1997 36.5228 37.6371 37.8175 38.2513 40.3751 40.6963 41.2032 41.3662 43.3245 44.4790 46.3996 47.3396 48.5071 49.0194 51.6943 51.9799 53.4254 55.1301 57.5192 57.6217 58.5079 58.9949 62.5089 63.2947 65.9731 66.4516 66.7265 66.9269 69.5366 70.6318 73.3093 76.1727 81.0700 82.0751 373.4204 373.9354 520.6700 521.9980 892.6323 893.2808 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 C N Si F F N C H H H H H H H H -0.481015 -0.747343 1.371737 -0.466173 -0.466101 -0.744657 -0.479253 0.213959 0.212481 0.225008 0.356469 0.355684 0.226971 0.211912 0.210321 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 C N Si F F N C H H H H H H H H -0.257518 -0.406538 0.600161 -0.249201 -0.248004 -0.403526 -0.257536 0.111907 0.114519 0.131730 0.253604 0.253212 0.132534 0.110913 0.113745 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 C N Si F F N C H H H H H H H H 6.4810 7.7473 12.6283 9.4662 9.4661 7.7447 6.4793 0.7860 0.7875 0.7750 0.6435 0.6443 0.7730 0.7881 0.7897 6.0000 7.0000 14.0000 9.0000 9.0000 7.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.4810 -0.7473 1.3717 -0.4662 -0.4661 -0.7447 -0.4793 0.2140 0.2125 0.2250 0.3565 0.3557 0.2270 0.2119 0.2103 3.7353 2.9132 4.0515 0.9523 0.9531 2.9205 3.7342 0.9029 0.9073 0.9159 0.8396 0.8397 0.9169 0.9033 0.9077 3.7353 2.9132 4.0515 0.9523 0.9531 2.9205 3.7342 0.9029 0.9073 0.9159 0.8396 0.8397 0.9169 0.9033 0.9077 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9712 0.9153 0.9208 0.9198 1.0823 0.8252 0.9102 0.9109 1.0896 0.9734 0.8257 0.9185 0.9153 0.9213 0 1 0 7 0 8 0 9 1 2 1 10 2 3 2 4 2 5 5 6 5 11 6 12 6 13 6 14 -0.006655571 -678.753301712971 -2.10443 1.94377 -0.16066 12.72723 -11.80067 0.92656 5.50191 -5.11548 0.38643 1.01669 2.58422