Orca 5.0.4 RELEASE 1 2 3 4 5 8s4p1d 10s7p1d 10s7p1d 8s4p1d 4s 4s2p1d 4s3p1d 4s3p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 F S P C C P C C H H H H H H H H H H H H 1 2 3 4 4 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 161.05372519999997 AuxInfo=1/0/N:4,5,7,8,1,3,6,2/E:(1,2,3,4)(6,7)/CRV:8.3/rA:20nFS3PCCPCCHHHHHHHHHHHH/rB:s1;s2;s3;s3;s2;s6;s6;s4;s4;s4;s5;s5;s5;s7;s7;s7;s8;s8;s8;/rC:.676,-.6009,1.7123;.0935,.4876,.6746;-1.5646,-.7364,-.158;-2.2941,.6408,-1.1355;-2.5997,-.7007,1.353;1.3913,.5282,-1.0441;2.8469,1.3351,-.2773;1.8909,-1.2314,-1.1526;-3.2537,.2721,-1.5068;-1.6851,.8696,-2.0086;-2.4881,1.5501,-.5679;-2.8237,.2992,1.7219;-2.1492,-1.2981,2.1437;-3.5441,-1.1853,1.0931;3.2521,.7888,.5721;2.6108,2.3568,.0149;3.62,1.3917,-1.0462;2.3794,-1.5992,-.2526;2.6003,-1.3027,-1.9796;1.0413,-1.8652,-1.4005; 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 530 RIJ-ON(X) (HFX calculated with O(N)) on functions 530 RIJ-COSX (HFX calculated with COS-X)) on IntName C4FH12P2S_opt_orca HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 153 ENuc 698.8528447829 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 4.770e-03 Time for diagonalization 0.003 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 0.006 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 530 RIJ-ON(X) (HFX calculated with O(N)) on functions 530 RIJ-COSX (HFX calculated with COS-X)) on IntName C4FH12P2S_opt_orca HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 153 ENuc 698.9589137978 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 4.763e-03 Time for diagonalization 0.003 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 0.006 sec 9 16 15 6 6 15 6 6 1 1 1 1 1 1 1 1 1 1 1 1 161.05372519999997 AuxInfo=1/0/N:4,5,7,8,1,3,6,2/E:(1,2,3,4)(6,7)/CRV:8.3/rA:20nFS3PCCPCCHHHHHHHHHHHH/rB:s1;s2;s3;s3;s2;s6;s6;s4;s4;s4;s5;s5;s5;s7;s7;s7;s8;s8;s8;/rC:.676,-.6009,1.7123;.0935,.4876,.6746;-1.5646,-.7364,-.158;-2.2941,.6408,-1.1355;-2.5997,-.7007,1.353;1.3913,.5282,-1.0441;2.8469,1.3351,-.2773;1.8909,-1.2314,-1.1526;-3.2537,.2721,-1.5068;-1.6851,.8696,-2.0086;-2.4881,1.5501,-.5679;-2.8237,.2992,1.7219;-2.1492,-1.2981,2.1437;-3.5441,-1.1853,1.0931;3.2521,.7888,.5721;2.6108,2.3568,.0149;3.62,1.3917,-1.0462;2.3794,-1.5992,-.2526;2.6003,-1.3027,-1.9796;1.0413,-1.8652,-1.4005; 1 1 Opt RIJCOSX PBEh-3c output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 8 -1338.351370981099 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 F S P C C P C C H H H H H H H H H H H H -0.334609 0.636710 0.398526 -0.535848 -0.531125 0.381351 -0.523724 -0.521758 0.180798 0.166318 0.157514 0.158583 0.170157 0.178993 0.161300 0.169696 0.177759 0.162943 0.177680 0.168737 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 F S P C C P C C H H H H H H H H H H H H 9.3811 15.5063 14.5856 6.8935 6.8755 14.6062 6.8635 6.8679 0.6897 0.6996 0.7148 0.7145 0.6990 0.6947 0.7087 0.7031 0.6961 0.7061 0.6964 0.6978 9.0000 16.0000 15.0000 6.0000 6.0000 15.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.3811 0.4937 0.4144 -0.8935 -0.8755 0.3938 -0.8635 -0.8679 0.3103 0.3004 0.2852 0.2855 0.3010 0.3053 0.2913 0.2969 0.3039 0.2939 0.3036 0.3022 0.9410 2.6447 2.9093 3.6344 3.6382 3.0422 3.6469 3.6435 0.8756 0.8810 0.8829 0.8837 0.8797 0.8787 0.8800 0.8814 0.8781 0.8809 0.8772 0.8822 0.9410 2.6447 2.9093 3.6344 3.6382 3.0422 3.6469 3.6435 0.8756 0.8810 0.8829 0.8837 0.8797 0.8787 0.8800 0.8814 0.8781 0.8809 0.8772 0.8822 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.8212 0.8318 0.9357 0.9838 1.0022 0.8712 0.8790 0.8793 0.8804 0.8807 0.8749 0.9978 0.9938 0.8780 0.8836 0.8765 0.8755 0.8736 0.8765 0 1 1 2 1 5 2 3 2 4 3 8 3 9 3 10 4 11 4 12 4 13 5 6 5 7 6 14 6 15 6 16 7 17 7 18 7 19 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 F S P C C P C C H H H H H H H H H H H H -0.381061 0.493651 0.414414 -0.893474 -0.875514 0.393781 -0.863451 -0.867926 0.310349 0.300426 0.285205 0.285496 0.301008 0.305275 0.291345 0.296860 0.303929 0.293884 0.303564 0.302238 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 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 -2446.2470 -2121.1234 -2121.0848 -688.6272 -288.5819 -288.5681 -288.5500 -288.4515 -232.0161 -191.0941 -191.0296 -174.6932 -174.4743 -174.4041 -139.1793 -139.1072 -139.0996 -139.0569 -139.0350 -138.9838 -41.5988 -29.2673 -27.6524 -26.6290 -25.7472 -25.6985 -22.1622 -21.8994 -19.9425 -19.7090 -19.5898 -17.9988 -17.7824 -17.6852 -17.3743 -17.1861 -17.0629 -16.8943 -16.8495 -15.7499 -15.4651 -15.1052 -14.8731 -13.0899 -12.6053 -6.0934 -4.8191 -4.3408 -3.0748 -1.5482 -0.8825 -0.7454 -0.2689 0.2288 0.4550 0.7280 1.0677 1.1909 1.3579 1.7696 2.1274 2.3110 2.4115 2.8934 5.9450 6.2417 6.6463 6.9451 7.1346 7.6715 7.8797 8.3809 8.5418 8.7707 8.9945 9.6749 10.0812 11.2385 11.9175 12.4799 12.8155 12.9542 13.7387 14.2283 14.3502 14.4916 14.6825 14.8164 14.8726 15.0392 15.5214 16.4326 17.1353 17.6966 18.2201 19.0705 19.4443 21.6651 22.3776 22.6040 23.2463 23.3980 23.5538 23.7159 23.7900 24.2552 24.4243 24.8037 25.0279 25.2232 25.8774 26.5744 26.6192 27.5483 28.0582 29.1550 30.0418 30.0812 30.5345 31.4464 32.2390 32.3750 32.7577 32.8686 37.4986 38.8114 42.7873 43.1671 43.2147 43.8696 44.0934 45.6299 46.0506 46.4032 46.7686 54.2431 54.2927 56.6175 56.9287 58.2732 58.4506 58.5684 58.6721 59.0557 59.2854 59.3575 59.4066 71.7440 368.6708 368.8447 369.8764 370.3504 884.0065 161.05372519999997 AuxInfo=1/0/N:4,5,7,8,1,3,6,2/E:(1,2,3,4)(6,7)/CRV:8.3/rA:20nFS3PCCPCCHHHHHHHHHHHH/rB:s1;s2;s3;s3;s2;s6;s6;s4;s4;s4;s5;s5;s5;s7;s7;s7;s8;s8;s8;/rC:.6835,-.5969,1.7178;.0944,.4901,.6819;-1.5593,-.7414,-.1483;-2.2866,.6271,-1.1399;-2.6014,-.695,1.3578;1.3884,.5378,-1.0392;2.8495,1.3332,-.2702;1.8807,-1.2231,-1.1629;-3.2433,.254,-1.5136;-1.6732,.8515,-2.011;-2.4854,1.5399,-.5795;-2.8275,.3079,1.7172;-2.1536,-1.2853,2.1554;-3.5442,-1.1825,1.0979;3.2551,.7776,.5729;2.6175,2.3529,.0321;3.6203,1.3941,-1.0409;2.3702,-1.5989,-.2668;2.5871,-1.2914,-1.9926;1.0276,-1.8515,-1.4122; -1338.35885711 698.85284478 -2037.21170189 -3221.07334517 1183.86164329 -2673.11432824 1334.75547114 2.00269966 44.999933421893 44.999933421893 89.999866843787 -58.798073516543 -4.252672579959 -63.050746096502 -0.012094675 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 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 -2446.2476 -2121.1242 -2121.0880 -688.6223 -288.5850 -288.5682 -288.5527 -288.4533 -232.0166 -191.0949 -191.0326 -174.6936 -174.4749 -174.4046 -139.1800 -139.1102 -139.1004 -139.0577 -139.0379 -138.9868 -41.5931 -29.2687 -27.6517 -26.6296 -25.7486 -25.6998 -22.1640 -21.8984 -19.9397 -19.7051 -19.5863 -18.0016 -17.7850 -17.6867 -17.3776 -17.1882 -17.0618 -16.8969 -16.8528 -15.7499 -15.4687 -15.1048 -14.8718 -13.0923 -12.6060 -6.0936 -4.8202 -4.3411 -3.0775 -1.5547 -0.8832 -0.7583 -0.2681 0.2278 0.4560 0.7234 1.0637 1.1901 1.3576 1.7711 2.1265 2.3114 2.4074 2.9089 5.9438 6.2332 6.6494 6.9442 7.1408 7.6718 7.8839 8.3753 8.5429 8.7732 8.9930 9.6743 10.0789 11.2414 11.9212 12.4732 12.8378 12.9590 13.7340 14.2252 14.3427 14.4829 14.6697 14.8200 14.8733 15.0440 15.5295 16.4341 17.1268 17.7083 18.2267 19.0597 19.4474 21.6649 22.3860 22.6023 23.2441 23.4006 23.5564 23.7155 23.8004 24.2542 24.4205 24.8066 25.0253 25.2305 25.9062 26.5775 26.6186 27.5533 28.0645 29.1784 30.0155 30.0760 30.5382 31.4316 32.2242 32.3846 32.7303 32.8614 37.4941 38.8179 42.7875 43.1622 43.2302 43.8635 44.0865 45.6210 46.0574 46.3993 46.7697 54.2396 54.2907 56.6140 56.9314 58.2729 58.4470 58.5678 58.6716 59.0637 59.2825 59.3530 59.4074 71.7396 368.6675 368.8523 369.8723 370.3443 884.0079 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 F S P C C P C C H H H H H H H H H H H H -0.381173 0.493750 0.414107 -0.893439 -0.875236 0.393438 -0.863307 -0.868022 0.310401 0.300463 0.285212 0.285453 0.301011 0.305279 0.291393 0.296904 0.304021 0.293902 0.303640 0.302203 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 F S P C C P C C H H H H H H H H H H H H -0.334777 0.636678 0.398733 -0.535800 -0.531005 0.381253 -0.523495 -0.521853 0.180767 0.166212 0.157535 0.158570 0.170160 0.178977 0.161327 0.169738 0.177795 0.162966 0.177653 0.168566 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 F S P C C P C C H H H H H H H H H H H H 9.3812 15.5062 14.5859 6.8934 6.8752 14.6066 6.8633 6.8680 0.6896 0.6995 0.7148 0.7145 0.6990 0.6947 0.7086 0.7031 0.6960 0.7061 0.6964 0.6978 9.0000 16.0000 15.0000 6.0000 6.0000 15.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.3812 0.4938 0.4141 -0.8934 -0.8752 0.3934 -0.8633 -0.8680 0.3104 0.3005 0.2852 0.2855 0.3010 0.3053 0.2914 0.2969 0.3040 0.2939 0.3036 0.3022 0.9407 2.6455 2.9099 3.6345 3.6383 3.0428 3.6470 3.6434 0.8756 0.8809 0.8830 0.8837 0.8797 0.8787 0.8800 0.8814 0.8781 0.8809 0.8772 0.8822 0.9407 2.6455 2.9099 3.6345 3.6383 3.0428 3.6470 3.6434 0.8756 0.8809 0.8830 0.8837 0.8797 0.8787 0.8800 0.8814 0.8781 0.8809 0.8772 0.8822 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.8209 0.8321 0.9362 0.9837 1.0025 0.8711 0.8788 0.8793 0.8805 0.8807 0.8749 0.9979 0.9936 0.8779 0.8836 0.8765 0.8755 0.8736 0.8763 0 1 1 2 1 5 2 3 2 4 3 8 3 9 3 10 4 11 4 12 4 13 5 6 5 7 6 14 6 15 6 16 7 17 7 18 7 19 -0.012104361 -1338.351348475003 -1.31676 1.17202 -0.14473 1.02933 -0.74111 0.28822 -3.58353 3.17441 -0.40912 0.52096 1.32417