Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 10s7p1d 8s4p1d 4s 4s2p1d 4s3p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 F Si F C F F F C C C C C C H H H H H 1 2 1 3 1 1 1 3 3 3 3 3 3 4 4 4 4 4 207.1524159999999 AuxInfo=1/0/N:11,10,12,9,13,8,4,5,6,7,1,3,2/E:(2,3)(4,5)(8,9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:18nFSiFCFFFC3C3C3C3C3C3HHHHH/rB:s1;s2;s2;s4;s4;s4;s2;s8;s9;s10;s11;s8s12;s9;s10;s11;s12;s13;/rC:-1.8807,-.6415,-2.137;-1.5442,-.868,-.5865;-1.6453,-2.4296,-.2369;-2.9452,-.0058,.3925;-3.0354,1.2942,.0557;-2.696,-.0559,1.7106;-4.1529,-.5473,.1941;.1327,-.2468,-.1482;.4375,1.1153,-.2216;1.706,1.5752,.0898;2.6908,.6799,.4804;2.404,-.674,.5623;1.1336,-1.1346,.2531;-.3149,1.8355,-.5195;1.9261,2.6323,.0307;3.6819,1.0388,.7242;3.1704,-1.3727,.869;.9317,-2.1947,.3305; 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 694 RIJ-ON(X) (HFX calculated with O(N)) on functions 694 RIJ-COSX (HFX calculated with COS-X)) on IntName C7F5H5Si_opt_orca HFTyp RHF Charge 0 Mult 1 NEL 106 Dim 208 ENuc 953.5384711858 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 4.753e-04 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.004 sec Total time needed 0.010 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 694 RIJ-ON(X) (HFX calculated with O(N)) on functions 694 RIJ-COSX (HFX calculated with COS-X)) on IntName C7F5H5Si_opt_orca HFTyp RHF Charge 0 Mult 1 NEL 106 Dim 208 ENuc 954.4509357881 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 4.740e-04 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.004 sec Total time needed 0.010 sec 9 14 9 6 9 9 9 6 6 6 6 6 6 1 1 1 1 1 207.1524159999999 AuxInfo=1/0/N:11,10,12,9,13,8,4,5,6,7,1,3,2/E:(2,3)(4,5)(8,9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:18nFSiFCFFFC3C3C3C3C3C3HHHHH/rB:s1;s2;s2;s4;s4;s4;s2;s8;s9;s10;s11;s8s12;s9;s10;s11;s12;s13;/rC:-1.8807,-.6415,-2.137;-1.5442,-.868,-.5865;-1.6453,-2.4296,-.2369;-2.9452,-.0058,.3925;-3.0354,1.2942,.0557;-2.696,-.0559,1.7106;-4.1529,-.5473,.1941;.1327,-.2468,-.1482;.4375,1.1153,-.2216;1.706,1.5752,.0898;2.6908,.6799,.4804;2.404,-.674,.5623;1.1336,-1.1346,.2531;-.3149,1.8355,-.5195;1.9261,2.6323,.0307;3.6819,1.0388,.7242;3.1704,-1.3727,.869;.9317,-2.1947,.3305; 0 1 Opt RIJCOSX PBEh-3c output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 8 207.1524159999999 AuxInfo=1/0/N:11,10,12,9,13,8,4,5,6,7,1,3,2/E:(2,3)(4,5)(8,9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:18nFSiFCFFFC3C3C3C3C3C3HHHHH/rB:s1;s2;s2;s4;s4;s4;s2;s8;s9;s10;s11;s8s12;s9;s10;s11;s12;s13;/rC:-1.9022,-.5531,-2.1417;-1.5443,-.8499,-.6083;-1.6342,-2.4278,-.3386;-2.9345,-.0382,.429;-2.9856,1.2885,.2079;-2.7015,-.2124,1.7388;-4.1505,-.5312,.1701;.1313,-.236,-.1625;.4519,1.1188,-.2806;1.7201,1.5752,.0368;2.6853,.6838,.483;2.3805,-.663,.6109;1.1124,-1.121,.2895;-.286,1.8337,-.6241;1.9554,2.6264,-.0618;3.676,1.0401,.7327;3.1315,-1.3582,.9614;.8946,-2.1756,.4006; 207.1524159999999 AuxInfo=1/0/N:11,10,12,9,13,8,4,5,6,7,1,3,2/E:(2,3)(4,5)(8,9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:18nFSiFCFFFC3C3C3C3C3C3HHHHH/rB:s1;s2;s2;s4;s4;s4;s2;s8;s9;s10;s11;s8s12;s9;s10;s11;s12;s13;/rC:-1.8935,-.6071,-2.1349;-1.5419,-.8652,-.5935;-1.6383,-2.436,-.2875;-2.9323,-.0194,.4164;-2.9534,1.3061,.1844;-2.7223,-.1875,1.7305;-4.1533,-.491,.1423;.1324,-.2446,-.158;.4403,1.1142,-.2624;1.7062,1.5767,.0557;2.6818,.6867,.4821;2.3901,-.6646,.5914;1.123,-1.1281,.2747;-.3068,1.8266,-.5907;1.9318,2.6313,-.0282;3.6714,1.0476,.73;3.1502,-1.3591,.9235;.9147,-2.1865,.3671; 207.1524159999999 AuxInfo=1/0/N:11,10,12,9,13,8,4,5,6,7,1,3,2/E:(2,3)(4,5)(8,9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:18nFSiFCFFFC3C3C3C3C3C3HHHHH/rB:s1;s2;s2;s4;s4;s4;s2;s8;s9;s10;s11;s8s12;s9;s10;s11;s12;s13;/rC:-1.8875,-.6516,-2.1328;-1.5405,-.8775,-.5852;-1.644,-2.4419,-.2505;-2.9286,-.0014,.4027;-2.9548,1.3148,.1234;-2.7098,-.1209,1.7205;-4.1504,-.485,.1535;.1332,-.2527,-.1567;.4296,1.1103,-.2398;1.6941,1.5765,.0789;2.6787,.6866,.4842;2.3983,-.6685,.5723;1.1324,-1.1361,.2564;-.3253,1.822,-.5503;1.9112,2.6342,.0132;3.6668,1.0509,.7332;3.1656,-1.3627,.8877;.9312,-2.197,.3325; 207.1524159999999 AuxInfo=1/0/N:11,10,12,9,13,8,4,5,6,7,1,3,2/E:(2,3)(4,5)(8,9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:18nFSiFCFFFC3C3C3C3C3C3HHHHH/rB:s1;s2;s2;s4;s4;s4;s2;s8;s9;s10;s11;s8s12;s9;s10;s11;s12;s13;/rC:-1.8908,-.6374,-2.1354;-1.5408,-.8744,-.5901;-1.6432,-2.4417,-.2692;-2.9271,-.0057,.4074;-2.9601,1.3109,.1303;-2.7006,-.1267,1.7238;-4.1488,-.493,.1646;.1328,-.2513,-.1587;.4319,1.111,-.2463;1.6965,1.5762,.0738;2.6782,.6863,.4859;2.3951,-.668,.5787;1.1295,-1.1347,.2603;-.3206,1.8227,-.5625;1.9159,2.633,.0038;3.666,1.0499,.7364;3.1603,-1.362,.8998;.926,-2.1949,.3405; 207.1524159999999 AuxInfo=1/0/N:11,10,12,9,13,8,4,5,6,7,1,3,2/E:(2,3)(4,5)(8,9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:18nFSiFCFFFC3C3C3C3C3C3HHHHH/rB:s1;s2;s2;s4;s4;s4;s2;s8;s9;s10;s11;s8s12;s9;s10;s11;s12;s13;/rC:-1.8945,-.6254,-2.138;-1.541,-.8721,-.5949;-1.6418,-2.4422,-.2878;-2.9248,-.0102,.4128;-2.9552,1.3091,.1476;-2.6965,-.1441,1.7278;-4.1482,-.4923,.1681;.1321,-.2499,-.1606;.4337,1.1114,-.2541;1.6982,1.576,.0669;2.677,.6867,.4869;2.3916,-.6665,.586;1.1263,-1.1329,.2655;-.3165,1.8226,-.577;1.9199,2.632,-.0086;3.6647,1.0502,.7386;3.1545,-1.3599,.9135;.9206,-2.1923,.3504; 207.1524159999999 AuxInfo=1/0/N:11,10,12,9,13,8,4,5,6,7,1,3,2/E:(2,3)(4,5)(8,9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:18nFSiFCFFFC3C3C3C3C3C3HHHHH/rB:s1;s2;s2;s4;s4;s4;s2;s8;s9;s10;s11;s8s12;s9;s10;s11;s12;s13;/rC:-1.8941,-.6311,-2.1382;-1.541,-.8736,-.5943;-1.6423,-2.443,-.2842;-2.9242,-.0082,.4114;-2.9547,1.31,.1411;-2.6946,-.1372,1.7266;-4.1479,-.491,.1698;.132,-.2507,-.1603;.4325,1.111,-.2517;1.6968,1.576,.0695;2.6766,.6868,.4872;2.3923,-.6669,.5841;1.1272,-1.1337,.2636;-.3185,1.8222,-.5727;1.9176,2.6324,-.0041;3.6641,1.0505,.739;3.156,-1.3603,.9097;.9222,-2.1934,.3465; -1056.718061946926 -1056.718252376115 -1056.718283396121 -1056.718246422418 -1056.718251445219 -1056.718265173525 -1056.718260127691 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 F Si F C F F F C C C C C C H H H H H -0.221318 0.662385 -0.223399 0.264676 -0.140891 -0.133942 -0.127627 -0.209307 -0.109696 -0.130043 -0.109868 -0.130797 -0.108720 0.144544 0.142498 0.142084 0.142140 0.147281 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 F Si F C F F F C C C C C C H H H H H 9.4362 12.7419 9.4432 5.2748 9.3131 9.3068 9.3008 6.2076 6.2635 6.2045 6.2231 6.2016 6.2629 0.7627 0.7675 0.7656 0.7683 0.7559 9.0000 14.0000 9.0000 6.0000 9.0000 9.0000 9.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.4362 1.2581 -0.4432 0.7252 -0.3131 -0.3068 -0.3008 -0.2076 -0.2635 -0.2045 -0.2231 -0.2016 -0.2629 0.2373 0.2325 0.2344 0.2317 0.2441 1.0085 3.8770 0.9994 3.8105 1.0910 1.0970 1.1051 3.6784 3.8303 3.8141 3.8134 3.8058 3.8377 0.9094 0.9066 0.9061 0.9069 0.9073 1.0085 3.8770 0.9994 3.8105 1.0910 1.0970 1.1051 3.6784 3.8303 3.8141 3.8134 3.8058 3.8377 0.9094 0.9066 0.9061 0.9069 0.9073 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.9680 0.9358 0.8275 0.9023 0.9679 0.9718 0.9894 1.3664 1.3770 1.4486 0.9110 1.4147 0.9152 1.4219 0.9146 1.4355 0.9157 0.9078 0 1 1 2 1 3 1 7 3 4 3 5 3 6 7 8 7 12 8 9 8 13 9 10 9 14 10 11 10 15 11 12 11 16 12 17 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 F Si F C F F F C C C C C C H H H H H -0.436159 1.258082 -0.443226 0.725173 -0.313111 -0.306842 -0.300803 -0.207588 -0.263480 -0.204485 -0.223093 -0.201594 -0.262914 0.237328 0.232548 0.234362 0.231707 0.244095 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -1819.1841 -683.9925 -683.9418 -683.9384 -683.3994 -683.3289 -290.7941 -285.0922 -285.0701 -284.9749 -284.9156 -284.8585 -284.8510 -152.7637 -106.3607 -106.2996 -106.2247 -39.3230 -36.8062 -36.7939 -36.4129 -35.9464 -26.6649 -23.4861 -23.4509 -21.6630 -19.4072 -19.1887 -18.5447 -18.1630 -18.1430 -17.0939 -16.5523 -15.7912 -15.0766 -14.8859 -14.8001 -14.7520 -14.6102 -14.5117 -14.1212 -13.8994 -13.7942 -13.6337 -13.6276 -13.1972 -13.1525 -12.1945 -11.5902 -11.4363 -10.3503 -8.7863 -8.6233 -0.7376 -0.0819 1.5327 2.3693 2.6970 3.9415 4.2063 4.8379 4.9777 5.3579 5.9878 6.2515 6.6011 6.8244 7.2072 7.7183 8.3869 8.4076 8.8162 9.0848 10.8414 11.8162 11.9995 12.4403 12.9837 13.6205 14.0956 14.6815 15.2664 15.4848 16.0815 16.2895 16.5360 16.6510 16.6693 17.0371 17.4280 17.7375 18.0783 18.7809 19.7204 20.4330 20.9306 21.2408 21.9016 22.4715 23.2929 24.1404 25.1226 25.5467 25.8033 26.1641 27.0181 27.4464 27.7414 28.0582 28.2272 28.7108 29.1519 29.2730 30.5806 30.9959 31.1365 31.2173 31.3547 32.0813 32.2731 32.5154 33.0031 33.0455 33.2514 33.3326 33.6191 33.7267 33.9691 34.0410 34.2084 34.3058 34.7993 34.9809 35.3416 35.6154 36.0599 36.5625 36.8701 37.2594 37.3012 37.7342 37.8263 38.4188 39.0220 39.8219 41.1474 41.3079 41.5140 42.0330 42.8040 43.9375 45.0176 45.8807 46.1631 47.0500 48.2633 49.0857 49.9304 50.4714 51.2889 51.4592 51.9145 54.8141 55.7243 55.8944 57.2114 57.5242 58.0396 59.2597 59.3977 59.6019 59.8544 59.9704 61.5133 61.9305 63.9137 64.1546 64.8040 67.9178 68.3384 68.6145 69.8425 71.3198 73.8467 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