Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 N C F N C C H H H H H H H H 1 2 3 1 2 2 4 4 4 4 4 4 4 4 83.0439032 AuxInfo=1/0/N:6,5,2,3,1,4/CRV:3.3/rA:14nNC3FNCCHHHHHHHH/rB:s1;s2;s2;s4;s5;s1;s1;s4;s5;s5;s6;s6;s6;/rC:1.9193,-.0611,.3952;1.321,.5164,-.6137;2.0897,.8789,-1.5932;.0539,.7726,-.7294;-.9671,.4599,.2813;-1.4351,-.9828,.233;2.9231,-.1759,.3901;1.4165,-.415,1.1941;-.2431,1.1894,-1.6029;-1.7932,1.1421,.0932;-.5744,.7359,1.2621;-2.2013,-1.1356,.9912;-1.8743,-1.2284,-.7321;-.6353,-1.6965,.4311; 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 382 RIJ-ON(X) (HFX calculated with O(N)) on functions 382 RIJ-COSX (HFX calculated with COS-X)) on IntName C3FH8N2_opt_orca HFTyp RHF Charge 1 Mult 1 NEL 48 Dim 106 ENuc 257.2158910832 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 6.664e-03 Time for diagonalization 0.001 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 0.003 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 382 RIJ-ON(X) (HFX calculated with O(N)) on functions 382 RIJ-COSX (HFX calculated with COS-X)) on IntName C3FH8N2_opt_orca HFTyp RHF Charge 1 Mult 1 NEL 48 Dim 106 ENuc 257.1984400099 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 6.667e-03 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 7 6 9 7 6 6 1 1 1 1 1 1 1 1 83.0439032 AuxInfo=1/0/N:6,5,2,3,1,4/CRV:3.3/rA:14nNC3FNCCHHHHHHHH/rB:s1;s2;s2;s4;s5;s1;s1;s4;s5;s5;s6;s6;s6;/rC:1.9193,-.0611,.3952;1.321,.5164,-.6137;2.0897,.8789,-1.5932;.0539,.7726,-.7294;-.9671,.4599,.2813;-1.4351,-.9828,.233;2.9231,-.1758,.3901;1.4165,-.415,1.1941;-.2431,1.1894,-1.6029;-1.7932,1.1421,.0932;-.5744,.7359,1.2621;-2.2013,-1.1356,.9912;-1.8743,-1.2284,-.7321;-.6353,-1.6965,.4311; 1 1 Opt RIJCOSX PBEh-3c output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 8 83.0439032 AuxInfo=1/0/N:6,5,2,3,1,4/CRV:3.3/rA:14nNC3FNCCHHHHHHHH/rB:s1;s2;s2;s4;s5;s1;s1;s4;s5;s5;s6;s6;s6;/rC:1.92,-.0604,.3953;1.3215,.5167,-.6137;2.0899,.8788,-1.5932;.0544,.7722,-.7295;-.9668,.4593,.2813;-1.436,-.9832,.233;2.9237,-.1751,.3894;1.4174,-.4134,1.1946;-.2426,1.1899,-1.6025;-1.7926,1.1417,.0928;-.5743,.7346,1.2622;-2.2022,-1.135,.9914;-1.8755,-1.2283,-.7322;-.6368,-1.6977,.431; -327.563750394963 -327.563751560416 0 1 2 3 4 5 6 7 8 9 10 11 12 13 N C F N C C H H H H H H H H -0.274363 0.301841 -0.047172 -0.147093 -0.150879 -0.369152 0.312656 0.300786 0.309728 0.166909 0.143590 0.165882 0.153919 0.133348 0 1 2 3 4 5 6 7 8 9 10 11 12 13 N C F N C C H H H H H H H H 7.7742 5.0992 9.2122 7.5867 6.3591 6.6465 0.5495 0.5577 0.5614 0.6902 0.7368 0.7165 0.7347 0.7755 7.0000 6.0000 9.0000 7.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.7742 0.9008 -0.2122 -0.5867 -0.3591 -0.6465 0.4505 0.4423 0.4386 0.3098 0.2632 0.2835 0.2653 0.2245 3.0171 3.8604 1.2238 3.1338 3.6010 3.6609 0.7868 0.7922 0.7907 0.8722 0.8899 0.8884 0.8961 0.9126 3.0171 3.8604 1.2238 3.1338 3.6010 3.6609 0.7868 0.7922 0.7907 0.8722 0.8899 0.8884 0.8961 0.9126 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 1.3267 0.7732 0.7720 1.1218 1.3994 0.8538 0.7749 0.9698 0.8851 0.8976 0.8958 0.9075 0.9203 0 1 0 6 0 7 1 2 1 3 3 4 3 8 4 5 4 9 4 10 5 11 5 12 5 13 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 N C F N C C H H H H H H H H -0.774160 0.900837 -0.212183 -0.586713 -0.359084 -0.646521 0.450504 0.442320 0.438629 0.309809 0.263219 0.283507 0.265323 0.224514 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 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 -690.0725 -405.5580 -405.4473 -295.5250 -290.4365 -288.3333 -44.1748 -35.9039 -33.9044 -28.6039 -26.0661 -24.7031 -24.4753 -22.9868 -21.9600 -21.5742 -20.4888 -19.5587 -18.6626 -18.3283 -16.9301 -16.3629 -15.8016 -14.6508 -4.4539 -2.3139 -1.8606 -0.7578 -0.2381 0.4496 1.0769 1.2127 1.4899 1.6436 2.4742 2.7971 3.7888 6.7451 7.6673 8.4240 8.6853 9.5480 9.7756 10.2577 10.9665 11.5634 13.0115 14.0487 16.1125 17.1516 19.3309 20.0428 20.9174 21.2313 21.7272 22.1915 22.9116 23.2367 24.3195 24.3784 24.9912 25.2845 26.4600 26.7739 27.9327 28.6492 29.2152 29.3432 32.4391 33.1516 35.4662 35.7566 37.6911 39.4319 39.8776 40.1581 43.0876 43.9469 46.6984 47.1882 49.0661 49.4473 50.0822 51.5753 54.4015 55.5659 57.0578 57.7953 59.7803 60.0326 60.6577 62.0823 63.6811 65.7694 67.0601 67.3525 69.1819 74.4944 78.0901 80.4394 366.4672 374.3058 375.4963 516.6901 519.9725 887.0712 83.0439032 AuxInfo=1/0/N:6,5,2,3,1,4/CRV:3.3/rA:14nNC3FNCCHHHHHHHH/rB:s1;s2;s2;s4;s5;s1;s1;s4;s5;s5;s6;s6;s6;/rC:1.9206,-.0599,.3954;1.322,.5169,-.6138;2.0901,.8785,-1.5933;.0547,.7715,-.7295;-.9666,.4587,.2812;-1.4367,-.9836,.2328;2.9243,-.1748,.3884;1.4183,-.4111,1.1957;-.2422,1.191,-1.6017;-1.7922,1.141,.0921;-.5744,.733,1.2624;-2.2029,-1.1342,.9917;-1.8768,-1.2282,-.7323;-.6382,-1.6988,.4308; -327.58502771 257.21589108 -584.80091879 -945.93201167 361.13109288 -652.89202708 325.30699938 2.00700270 24.000075411136 24.000075411136 48.000150822272 -23.153110709837 -2.121963921195 -25.275074631033 -0.005780765 -0.005779717 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 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 -690.0770 -405.5569 -405.4444 -295.5233 -290.4370 -288.3319 -44.1859 -35.9030 -33.9033 -28.6029 -26.0656 -24.7012 -24.4780 -22.9877 -21.9651 -21.5765 -20.4893 -19.5618 -18.6633 -18.3263 -16.9263 -16.3614 -15.8017 -14.6491 -4.4502 -2.3143 -1.8558 -0.7563 -0.2378 0.4548 1.0813 1.2113 1.4879 1.6459 2.4701 2.8003 3.7886 6.7471 7.6638 8.4255 8.6896 9.5507 9.7818 10.2550 10.9639 11.5601 13.0064 14.0447 16.1110 17.1474 19.3397 20.0367 20.9167 21.2364 21.7277 22.1935 22.9098 23.2393 24.3217 24.3830 24.9914 25.2800 26.4561 26.7722 27.9309 28.6493 29.2197 29.3404 32.4445 33.1567 35.4652 35.7604 37.6924 39.4449 39.8690 40.1596 43.0830 43.9521 46.6965 47.1975 49.0660 49.4497 50.0868 51.5838 54.4148 55.5504 57.0618 57.8124 59.7807 60.0262 60.6471 62.0837 63.6865 65.7656 67.0576 67.3588 69.1840 74.4959 78.0868 80.4449 366.4683 374.3061 375.5000 516.6888 519.9747 887.0720 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 N C F N C C H H H H H H H H -0.774135 0.900576 -0.211765 -0.586956 -0.358837 -0.646281 0.450419 0.442278 0.438591 0.309649 0.263071 0.283328 0.265246 0.224817 0 1 2 3 4 5 6 7 8 9 10 11 12 13 N C F N C C H H H H H H H H -0.274437 0.301465 -0.046688 -0.147163 -0.150760 -0.369078 0.312598 0.300760 0.309684 0.166864 0.143514 0.165849 0.153892 0.133499 0 1 2 3 4 5 6 7 8 9 10 11 12 13 N C F N C C H H H H H H H H 7.7741 5.0994 9.2118 7.5870 6.3588 6.6463 0.5496 0.5577 0.5614 0.6904 0.7369 0.7167 0.7348 0.7752 7.0000 6.0000 9.0000 7.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.7741 0.9006 -0.2118 -0.5870 -0.3588 -0.6463 0.4504 0.4423 0.4386 0.3096 0.2631 0.2833 0.2652 0.2248 3.0170 3.8608 1.2244 3.1337 3.6013 3.6609 0.7869 0.7923 0.7907 0.8723 0.8900 0.8884 0.8962 0.9125 3.0170 3.8608 1.2244 3.1337 3.6013 3.6609 0.7869 0.7923 0.7907 0.8723 0.8900 0.8884 0.8962 0.9125 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 1.3266 0.7733 0.7721 1.1223 1.3994 0.8536 0.7750 0.9700 0.8852 0.8977 0.8958 0.9075 0.9203 0 1 0 6 0 7 1 2 1 3 3 4 3 8 4 5 4 9 4 10 5 11 5 12 5 13 -0.005778754 -327.563752279681 -8.44154 8.49542 0.05388 -4.10012 3.99588 -0.10424 5.84296 -5.14534 0.69762 0.70742 1.79811