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 C C C C C C C O H H H H H H 1 1 1 1 1 1 1 2 3 3 3 3 3 3 100.0743 AuxInfo=1/0/N:5,4,6,3,7,1,2,8/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.1/rA:14nC3C3C3C3C3C3C3O1HHHHHH/rB:s1;s2;s3;s4;s5;s2s6;s1;s1;s3;s4;s5;s6;s7;/rC:2.2798,.0665,-.5419;.8456,.0364,-.1971;.1695,-1.1788,-.1991;-1.1789,-1.2279,.1173;-1.8517,-.0582,.4375;-1.1798,1.1596,.4431;.1649,1.209,.1262;2.9557,1.0599,-.5804;2.712,-.928,-.7738;.702,-2.0891,-.4504;-1.7048,-2.1731,.1146;-2.9047,-.0935,.6842;-1.7104,2.0682,.6948;.7008,2.1491,.1248; 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 458 RIJ-ON(X) (HFX calculated with O(N)) on functions 458 RIJ-COSX (HFX calculated with COS-X)) on IntName C7H6O_opt_orca HFTyp RHF Charge 0 Mult 1 NEL 56 Dim 132 ENuc 322.5756954364 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 4.348e-04 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 458 RIJ-ON(X) (HFX calculated with O(N)) on functions 458 RIJ-COSX (HFX calculated with COS-X)) on IntName C7H6O_opt_orca HFTyp RHF Charge 0 Mult 1 NEL 56 Dim 132 ENuc 322.5740899301 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 4.348e-04 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 6 6 6 6 6 6 6 8 1 1 1 1 1 1 100.0743 AuxInfo=1/0/N:5,4,6,3,7,1,2,8/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.1/rA:14nC3C3C3C3C3C3C3O1HHHHHH/rB:s1;s2;s3;s4;s5;s2s6;s1;s1;s3;s4;s5;s6;s7;/rC:2.2798,.0665,-.5419;.8456,.0364,-.1971;.1695,-1.1788,-.1991;-1.1789,-1.2279,.1173;-1.8517,-.0582,.4375;-1.1798,1.1596,.4431;.1649,1.209,.1262;2.9557,1.0599,-.5804;2.712,-.928,-.7738;.702,-2.0891,-.4504;-1.7048,-2.1731,.1146;-2.9047,-.0935,.6842;-1.7104,2.0682,.6948;.7008,2.1491,.1248; 0 1 Opt RIJCOSX PBEh-3c output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 8 -344.811127064870 0 1 2 3 4 5 6 7 8 9 10 11 12 13 C C C C C C C O H H H H H H 0.067378 -0.118294 -0.109180 -0.134545 -0.111761 -0.131337 -0.089850 -0.176874 0.087109 0.140397 0.140454 0.140808 0.141004 0.154690 0 1 2 3 4 5 6 7 8 9 10 11 12 13 C C C C C C C O H H H H H H 5.8745 5.9957 6.2593 6.2078 6.2163 6.2095 6.2394 8.3171 0.8514 0.7747 0.7709 0.7689 0.7696 0.7448 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1255 0.0043 -0.2593 -0.2078 -0.2163 -0.2095 -0.2394 -0.3171 0.1486 0.2253 0.2291 0.2311 0.2304 0.2552 3.9487 3.6195 3.7929 3.8153 3.8108 3.7937 3.7858 2.2493 0.9126 0.9117 0.9081 0.9076 0.9080 0.9071 3.9487 3.6195 3.7929 3.8153 3.8108 3.7937 3.7858 2.2493 0.9126 0.9117 0.9081 0.9076 0.9080 0.9071 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.9367 2.1144 0.8897 1.3542 1.3453 1.4286 0.9173 1.4278 0.9175 1.4005 0.9167 1.4400 0.9180 0.9045 0 1 0 7 0 8 1 2 1 6 2 3 2 9 3 4 3 10 4 5 4 11 5 6 5 12 6 13 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 C C C C C C C O H H H H H H 0.125467 0.004275 -0.259259 -0.207823 -0.216313 -0.209545 -0.239435 -0.317088 0.148643 0.225271 0.229056 0.231059 0.230445 0.255248 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 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 -530.5411 -286.7109 -284.9188 -284.8616 -284.7946 -284.7569 -284.7552 -284.7143 -31.6529 -26.6053 -23.7049 -23.3135 -20.1235 -19.1112 -17.8018 -16.3193 -15.1673 -14.5157 -13.8890 -13.6200 -13.5158 -12.8259 -11.6909 -11.5903 -11.2654 -8.6606 -8.5167 -8.4285 -1.1574 0.1017 1.9107 3.6822 4.5745 5.3503 5.4440 5.5115 5.9181 6.4377 7.7739 8.0486 8.5061 8.9039 9.4214 11.2493 13.3262 13.3403 14.3116 15.2111 15.4247 15.5262 15.6167 16.5170 16.6094 16.7426 16.9426 17.3576 17.4057 18.4784 18.7464 20.0676 20.2558 20.6679 21.4988 24.8247 25.4293 25.5461 26.1889 26.4051 26.8029 27.5243 28.0543 28.3750 29.2447 29.4244 29.8437 29.9642 30.7483 31.4378 34.2380 34.9298 35.6407 35.9152 36.7135 36.9884 39.9590 41.0027 41.6659 42.0905 42.7239 43.3956 47.0865 49.0611 49.0960 49.8661 51.7136 52.8536 55.3785 55.6964 55.7703 56.5172 57.8451 59.1088 59.5929 59.7605 60.0569 61.5074 63.8256 64.2966 64.6682 65.9871 66.2820 70.3601 71.4276 72.5572 72.6279 74.8651 74.9024 75.8382 76.8786 78.4105 80.8349 81.9168 87.4368 94.7476 359.4174 369.9604 371.2817 377.7035 384.5021 384.8931 395.8993 699.3508 100.0743 AuxInfo=1/0/N:5,4,6,3,7,1,2,8/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.1/rA:14nC3C3C3C3C3C3C3O1HHHHHH/rB:s1;s2;s3;s4;s5;s2s6;s1;s1;s3;s4;s5;s6;s7;/rC:2.2799,.0662,-.5417;.8457,.0367,-.1969;.1697,-1.1786,-.199;-1.1789,-1.2279,.1172;-1.8516,-.0582,.4374;-1.1797,1.1595,.4432;.165,1.2092,.1264;2.9558,1.0596,-.5814;2.7118,-.9285,-.7737;.7021,-2.0889,-.4502;-1.7046,-2.1732,.1144;-2.9048,-.0934,.684;-1.7105,2.068,.6949;.7002,2.1497,.1253; -344.82482556 322.57569544 -667.40052100 -1105.33561424 437.93509324 -687.10201467 342.27718911 2.00744320 28.000058173133 28.000058173133 56.000116346267 -26.028504989841 -2.439605508865 -28.468110498707 -0.007652206 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 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 -530.5411 -286.7109 -284.9183 -284.8614 -284.7945 -284.7572 -284.7553 -284.7143 -31.6538 -26.6051 -23.7047 -23.3132 -20.1232 -19.1107 -17.8021 -16.3189 -15.1674 -14.5157 -13.8897 -13.6200 -13.5153 -12.8261 -11.6901 -11.5903 -11.2663 -8.6604 -8.5163 -8.4287 -1.1567 0.1014 1.9107 3.6820 4.5743 5.3500 5.4435 5.5114 5.9181 6.4382 7.7742 8.0488 8.5059 8.9032 9.4222 11.2504 13.3254 13.3399 14.3117 15.2120 15.4242 15.5265 15.6170 16.5181 16.6094 16.7427 16.9423 17.3565 17.4058 18.4783 18.7457 20.0674 20.2556 20.6689 21.4985 24.8254 25.4283 25.5467 26.1885 26.4050 26.8030 27.5245 28.0535 28.3752 29.2450 29.4255 29.8412 29.9652 30.7495 31.4376 34.2374 34.9301 35.6421 35.9107 36.7136 36.9886 39.9595 41.0024 41.6661 42.0907 42.7235 43.3958 47.0874 49.0606 49.0956 49.8679 51.7134 52.8532 55.3793 55.6961 55.7692 56.5177 57.8441 59.1085 59.5927 59.7587 60.0588 61.5073 63.8275 64.2950 64.6707 65.9862 66.2832 70.3616 71.4270 72.5557 72.6280 74.8641 74.9032 75.8360 76.8780 78.4081 80.8355 81.9160 87.4400 94.7468 359.4175 369.9601 371.2826 377.7025 384.4999 384.8929 395.8985 699.3513 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 C C C C C C C O H H H H H H 0.125429 0.004322 -0.259273 -0.207836 -0.216342 -0.209531 -0.239433 -0.317023 0.148645 0.225279 0.229061 0.231048 0.230448 0.255207 0 1 2 3 4 5 6 7 8 9 10 11 12 13 C C C C C C C O H H H H H H 0.067359 -0.118271 -0.109205 -0.134539 -0.111786 -0.131332 -0.089859 -0.176806 0.087112 0.140395 0.140456 0.140801 0.140990 0.154683 0 1 2 3 4 5 6 7 8 9 10 11 12 13 C C C C C C C O H H H H H H 5.8746 5.9957 6.2593 6.2078 6.2163 6.2095 6.2394 8.3170 0.8514 0.7747 0.7709 0.7690 0.7696 0.7448 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1254 0.0043 -0.2593 -0.2078 -0.2163 -0.2095 -0.2394 -0.3170 0.1486 0.2253 0.2291 0.2310 0.2304 0.2552 3.9488 3.6193 3.7929 3.8153 3.8108 3.7938 3.7859 2.2494 0.9126 0.9117 0.9081 0.9076 0.9080 0.9071 3.9488 3.6193 3.7929 3.8153 3.8108 3.7938 3.7859 2.2494 0.9126 0.9117 0.9081 0.9076 0.9080 0.9071 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.9366 2.1145 0.8897 1.3542 1.3453 1.4285 0.9173 1.4278 0.9175 1.4005 0.9167 1.4400 0.9180 0.9045 0 1 0 7 0 8 1 2 1 6 2 3 2 9 3 4 3 10 4 5 4 11 5 6 5 12 6 13 -0.007652146 -344.811127493130 -3.94323 2.86937 -1.07386 -1.83345 1.12965 -0.70380 0.71598 -0.54479 0.17120 1.29531 3.29241