Orca 5.0.4 RELEASE 1 2 3 8s4p1d 8s4p1d 4s 4s2p1d 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 F C C C C C C C C C C C C C H H H H H H H H H H 1 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 175.13750319999997 AuxInfo=1/0/N:6,12,5,7,11,13,4,8,10,14,3,9,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)/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/rA:24nFC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s3s7;s2;s9;s10;s11;s12;s9s13;s4;s5;s6;s7;s8;s10;s11;s12;s13;s14;/rC:.3062,-.491,-2.6152;.1409,-.2316,-1.3492;-1.204,-.1357,-.9171;-1.5449,-.3738,.4312;-2.8588,-.2833,.8313;-3.8437,.0468,-.0952;-3.5244,.2624,-1.4339;-2.2189,.1564,-1.8541;1.3322,-.0803,-.5983;1.3481,.7042,.5739;2.519,.8547,1.2819;3.68,.2263,.8413;3.683,-.5361,-.3246;2.5264,-.678,-1.056;-.7903,-.6906,1.1377;-3.1263,-.4876,1.8582;-4.8741,.1216,.2262;-4.3009,.5099,-2.1436;-1.9749,.3334,-2.8924;.4632,1.2433,.8827;2.5399,1.4751,2.1665;4.5964,.3435,1.4043;4.5936,-1.013,-.6581;2.5322,-1.2767,-1.9563; 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 796 RIJ-ON(X) (HFX calculated with O(N)) on functions 796 RIJ-COSX (HFX calculated with COS-X)) on IntName C13FH10_opt_orca HFTyp RHF Charge 1 Mult 1 NEL 96 Dim 230 ENuc 795.3241450934 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 4.221e-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 0.011 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 796 RIJ-ON(X) (HFX calculated with O(N)) on functions 796 RIJ-COSX (HFX calculated with COS-X)) on IntName C13FH10_opt_orca HFTyp RHF Charge 1 Mult 1 NEL 96 Dim 230 ENuc 795.3382183006 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 4.220e-04 Time for diagonalization 0.007 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 0.012 sec 9 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 175.13750319999997 AuxInfo=1/0/N:6,12,5,7,11,13,4,8,10,14,3,9,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)/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/rA:24nFC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s3s7;s2;s9;s10;s11;s12;s9s13;s4;s5;s6;s7;s8;s10;s11;s12;s13;s14;/rC:.3062,-.491,-2.6152;.1409,-.2316,-1.3492;-1.204,-.1357,-.9171;-1.5449,-.3738,.4312;-2.8588,-.2833,.8313;-3.8437,.0468,-.0952;-3.5244,.2624,-1.4339;-2.2189,.1564,-1.8541;1.3322,-.0803,-.5983;1.3481,.7042,.5739;2.519,.8547,1.2819;3.68,.2263,.8413;3.683,-.5361,-.3246;2.5264,-.678,-1.056;-.7903,-.6906,1.1377;-3.1263,-.4876,1.8582;-4.8741,.1216,.2262;-4.3009,.5099,-2.1436;-1.9749,.3334,-2.8924;.4632,1.2433,.8827;2.5399,1.4751,2.1665;4.5964,.3435,1.4043;4.5936,-1.013,-.6581;2.5322,-1.2767,-1.9563; 1 1 Opt RIJCOSX PBEh-3c output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 8 -599.671651385030 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 F C C C C C C C C C C C C C H H H H H H H H H H -0.050694 0.336083 -0.097748 -0.067761 -0.115821 -0.035299 -0.110739 -0.051229 -0.097645 -0.068570 -0.115760 -0.036232 -0.110548 -0.052013 0.165799 0.166061 0.168583 0.167397 0.169550 0.165507 0.165981 0.168463 0.167267 0.169367 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 F C C C C C C C C C C C C C H H H H H H H H H H 9.2166 5.3442 6.0880 6.2571 6.2054 6.1825 6.2066 6.2088 6.0877 6.2572 6.2053 6.1826 6.2072 6.2091 0.7074 0.7180 0.7104 0.7157 0.7186 0.7078 0.7184 0.7108 0.7158 0.7188 9.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 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 -0.2166 0.6558 -0.0880 -0.2571 -0.2054 -0.1825 -0.2066 -0.2088 -0.0877 -0.2572 -0.2053 -0.1826 -0.2072 -0.2091 0.2926 0.2820 0.2896 0.2843 0.2814 0.2922 0.2816 0.2892 0.2842 0.2812 1.2540 3.5716 3.6498 3.7542 3.7862 3.7492 3.7659 3.7679 3.6498 3.7541 3.7872 3.7500 3.7663 3.7693 0.8763 0.8880 0.8831 0.8867 0.8948 0.8765 0.8882 0.8833 0.8868 0.8947 1.2540 3.5716 3.6498 3.7542 3.7862 3.7492 3.7659 3.7679 3.6498 3.7541 3.7872 3.7500 3.7663 3.7693 0.8763 0.8880 0.8831 0.8867 0.8948 0.8765 0.8882 0.8833 0.8868 0.8947 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 1.0985 1.1777 1.1751 1.2459 1.2504 1.4801 0.8925 1.3733 0.8967 1.3657 0.8932 1.4705 0.8955 0.9002 1.2470 1.2524 1.4793 0.8928 1.3747 0.8968 1.3661 0.8933 1.4700 0.8955 0.9003 0 1 1 2 1 8 2 3 2 7 3 4 3 14 4 5 4 15 5 6 5 16 6 7 6 17 7 18 8 9 8 13 9 10 9 19 10 11 10 20 11 12 11 21 12 13 12 22 13 23 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 F C C C C C C C C C C C C C H H H H H H H H H H -0.216559 0.655797 -0.087986 -0.257098 -0.205438 -0.182545 -0.206593 -0.208817 -0.087666 -0.257244 -0.205258 -0.182613 -0.207200 -0.209051 0.292644 0.281953 0.289589 0.284278 0.281411 0.292213 0.281634 0.289228 0.284166 0.281158 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -689.0827 -293.2413 -289.5662 -289.5586 -289.2979 -289.2867 -289.2084 -289.1971 -289.0608 -289.0435 -288.6784 -288.6682 -288.6443 -288.6349 -42.9185 -31.3049 -30.7614 -29.0494 -27.7639 -27.5512 -27.4076 -25.5688 -23.8910 -23.5287 -22.9878 -22.6524 -21.3638 -21.2915 -20.4373 -19.7573 -19.6424 -18.6566 -18.6047 -18.4188 -18.0020 -17.7648 -17.6402 -17.1523 -16.3236 -16.0936 -15.8637 -15.5339 -15.3590 -15.2520 -13.5870 -12.6220 -12.5161 -12.4557 -7.3092 -4.4181 -3.9211 -3.7505 -2.3928 -0.1527 0.1603 0.2060 1.0630 1.2477 1.4904 1.6316 1.6769 1.9232 2.6465 2.7039 2.8791 3.2365 3.6864 3.9561 4.1970 4.6028 4.7748 5.1995 5.3489 5.6710 6.3028 7.0259 8.4416 8.8311 9.4599 9.6648 10.0272 10.3056 10.7124 11.0453 11.3989 11.8518 12.0782 12.1792 12.2954 12.4506 12.5942 12.6974 12.7818 12.9331 12.9746 13.1634 13.2791 13.4927 13.6127 14.2929 14.5769 14.7388 15.1854 15.4480 15.5153 15.8855 16.4897 17.2310 17.4040 19.8310 21.0145 21.4040 21.6245 21.6943 21.8417 22.1900 22.2421 22.4321 22.7599 22.9595 23.4098 23.5907 24.1264 24.2277 24.6334 25.0641 25.2052 25.2775 25.7185 26.3175 26.3920 27.3571 27.5597 27.7645 28.2561 29.1311 29.7264 29.8341 30.5892 30.6007 30.9622 30.9913 32.1412 32.2922 33.2191 33.3652 34.4287 35.3574 36.0662 36.1915 36.6042 37.2798 37.3358 37.5989 37.6470 37.8585 38.0498 39.2444 39.8176 41.8106 43.1462 44.5083 45.5947 45.6229 46.8767 47.4271 48.7656 49.7623 50.0694 51.1009 51.3267 51.6221 51.8360 52.1705 53.1776 53.5851 53.7090 54.9481 55.0170 55.3054 55.5802 55.7015 56.1803 56.2385 57.8799 57.9379 58.3595 59.6782 60.1842 60.3250 60.4257 61.7063 61.8016 64.1417 66.1844 66.2453 67.5033 67.6831 68.3777 69.6953 69.7771 70.8331 71.1600 71.5055 71.6680 71.6746 71.9481 73.0813 73.6529 76.3852 76.6538 79.5824 82.0314 84.0459 90.1611 90.7829 354.8858 359.2736 365.5453 366.8278 366.9564 370.0659 375.8177 379.4092 380.6297 380.7183 383.8117 391.3102 391.5807 890.1855 175.13750319999997 AuxInfo=1/0/N:6,12,5,7,11,13,4,8,10,14,3,9,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)/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/rA:24nFC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s3s7;s2;s9;s10;s11;s12;s9s13;s4;s5;s6;s7;s8;s10;s11;s12;s13;s14;/rC:.3065,-.4922,-2.6153;.1409,-.2304,-1.3497;-1.2038,-.1347,-.9176;-1.5443,-.3728,.4309;-2.8582,-.2829,.8313;-3.8434,.0464,-.0951;-3.5245,.262,-1.4339;-2.219,.1567,-1.8545;1.332,-.0804,-.5983;1.3477,.7038,.5743;2.5187,.8542,1.2822;3.6798,.2262,.8414;3.6827,-.5361,-.3245;2.5261,-.6782,-1.056;-.7894,-.6888,1.1374;-3.1253,-.4869,1.8583;-4.8739,.1207,.2263;-4.3014,.509,-2.1434;-1.9758,.3338,-2.8929;.4628,1.2426,.8834;2.5395,1.4744,2.167;4.5963,.3434,1.4042;4.5934,-1.013,-.658;2.5324,-1.2768,-1.9564; -599.69123981 795.32414509 -1395.01538490 -2375.91490417 980.89951927 -1194.97339199 595.28215219 2.00740672 48.000078177302 48.000078177302 96.000156354605 -45.050813418034 -4.202710545399 -49.253523963433 -0.016132964 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 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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