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 14 15 16 17 18 19 20 N C C C F F N C C H H H H H H H H H H H H 1 2 2 2 3 3 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 126.06370639999999 AuxInfo=1/0/N:3,9,2,8,4,5,6,1,7/E:(1,2)(3,4)(6,7)(8,9)/rA:21nNCCCFFNCCHHHHHHHHHHHH/rB:s1;s2;s1;s4;s4;s4;s7;s8;s1;s2;s2;s3;s3;s3;s7;s8;s8;s9;s9;s9;/rC:-1.098,-.2075,.6478;-1.5856,-.6228,-.6546;-2.8382,.0975,-1.1392;-.2401,.8912,.7447;-.7806,2.0797,.2999;-.0463,1.1162,2.088;.9486,.7088,.0254;1.8366,-.3599,.4519;2.9608,-.5334,-.5522;-1.8145,-.195,1.3594;-.7737,-.4928,-1.3699;-1.7825,-1.6966,-.6073;-2.6661,1.1633,-1.2752;-3.662,-.0221,-.4328;-3.1683,-.3154,-2.0931;1.4381,1.5853,-.0947;2.2561,-.1811,1.4494;1.2542,-1.2785,.5189;3.5718,.368,-.6304;3.6212,-1.3463,-.2522;2.5687,-.7587,-1.5435; 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 573 RIJ-ON(X) (HFX calculated with O(N)) on functions 573 RIJ-COSX (HFX calculated with COS-X)) on IntName C5F2H12N2_opt_orca HFTyp RHF Charge 0 Mult 1 NEL 74 Dim 159 ENuc 522.9702759873 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 3.663e-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 0.005 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 573 RIJ-ON(X) (HFX calculated with O(N)) on functions 573 RIJ-COSX (HFX calculated with COS-X)) on IntName C5F2H12N2_opt_orca HFTyp RHF Charge 0 Mult 1 NEL 74 Dim 159 ENuc 522.9540721207 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 3.663e-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 0.005 sec 7 6 6 6 9 9 7 6 6 1 1 1 1 1 1 1 1 1 1 1 1 126.06370639999999 AuxInfo=1/0/N:3,9,2,8,4,5,6,1,7/E:(1,2)(3,4)(6,7)(8,9)/rA:21nNCCCFFNCCHHHHHHHHHHHH/rB:s1;s2;s1;s4;s4;s4;s7;s8;s1;s2;s2;s3;s3;s3;s7;s8;s8;s9;s9;s9;/rC:-1.098,-.2075,.6478;-1.5856,-.6228,-.6546;-2.8382,.0975,-1.1392;-.2401,.8912,.7447;-.7806,2.0797,.2999;-.0463,1.1162,2.088;.9486,.7088,.0254;1.8366,-.3599,.4519;2.9608,-.5334,-.5522;-1.8145,-.195,1.3594;-.7737,-.4928,-1.3699;-1.7825,-1.6966,-.6073;-2.6661,1.1633,-1.2752;-3.662,-.0221,-.4328;-3.1683,-.3154,-2.0931;1.4381,1.5853,-.0947;2.2561,-.1811,1.4494;1.2542,-1.2785,.5189;3.5718,.368,-.6304;3.6212,-1.3463,-.2522;2.5687,-.7587,-1.5435; 0 1 Opt RIJCOSX PBEh-3c output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 8 -505.916513367057 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 N C C C F F N C C H H H H H H H H H H H H -0.281385 -0.163437 -0.380978 0.271973 -0.199996 -0.196773 -0.288259 -0.157847 -0.368559 0.249077 0.136803 0.118320 0.135611 0.121413 0.128684 0.248687 0.108631 0.132389 0.122662 0.131454 0.131529 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 N C C C F F N C C H H H H H H H H H H H H 7.6493 6.3017 6.6491 5.0326 9.3474 9.3468 7.6495 6.2814 6.6586 0.6536 0.7567 0.7824 0.7620 0.7959 0.7862 0.6548 0.7878 0.7609 0.7921 0.7781 0.7731 7.0000 6.0000 6.0000 6.0000 9.0000 9.0000 7.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.6493 -0.3017 -0.6491 0.9674 -0.3474 -0.3468 -0.6495 -0.2814 -0.6586 0.3464 0.2433 0.2176 0.2380 0.2041 0.2138 0.3452 0.2122 0.2391 0.2079 0.2219 0.2269 2.9077 3.7558 3.7182 4.0525 1.0558 1.0554 2.8921 3.7398 3.7421 0.8533 0.9097 0.9041 0.9128 0.9165 0.9135 0.8537 0.9002 0.9026 0.9149 0.9126 0.9103 2.9077 3.7558 3.7182 4.0525 1.0558 1.0554 2.8921 3.7398 3.7421 0.8533 0.9097 0.9041 0.9128 0.9165 0.9135 0.8537 0.9002 0.9026 0.9149 0.9126 0.9103 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.9759 1.0596 0.8294 0.9788 0.9018 0.9211 0.9180 0.9308 0.9228 0.9633 0.9654 1.0576 0.9564 0.8289 0.9929 0.9060 0.9019 0.9283 0.9273 0.9225 0 1 0 3 0 9 1 2 1 10 1 11 2 12 2 13 2 14 3 4 3 5 3 6 6 7 6 15 7 8 7 16 7 17 8 18 8 19 8 20 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 N C C C F F N C C H H H H H H H H H H H H -0.649338 -0.301709 -0.649080 0.967444 -0.347372 -0.346823 -0.649473 -0.281355 -0.658606 0.346395 0.243316 0.217573 0.238036 0.204111 0.213752 0.345167 0.212173 0.239077 0.207903 0.221930 0.226877 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 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 -682.5778 -682.5580 -398.2510 -398.2301 -289.6384 -284.7947 -284.7714 -283.8150 -283.6418 -37.1470 -35.2397 -28.5808 -27.1560 -23.1034 -22.6036 -19.9715 -19.1998 -18.4164 -17.3659 -16.5494 -16.1169 -14.6206 -14.3790 -13.7347 -13.4316 -13.1973 -13.0456 -12.7250 -12.2967 -12.1934 -11.5927 -11.5251 -11.2948 -11.0344 -10.7561 -8.4165 -8.0602 3.5321 4.0400 4.5959 4.8726 5.0647 5.2695 5.4755 5.6655 5.8016 5.9543 6.2436 6.3414 6.3717 6.5723 7.1865 7.3658 7.9484 8.5090 10.2213 10.6263 12.7984 13.4224 13.5534 14.1286 14.5062 14.7789 15.0292 15.4920 15.8781 16.3565 16.6768 17.1822 18.2226 19.7282 21.1092 21.9580 23.7671 24.4699 25.2257 25.8960 26.8816 26.9875 27.3269 27.7155 28.0074 28.1882 28.2673 28.5593 28.7765 28.8301 29.2066 29.4876 29.6597 29.8656 31.3941 32.2614 33.4210 33.7197 34.0798 34.3009 34.7656 35.2304 35.9647 36.5056 37.7292 38.1662 38.5038 38.9585 39.5208 41.5254 42.7040 44.1089 44.4225 45.5435 45.6212 48.0106 48.2728 49.2016 49.5254 51.1391 51.7810 52.7548 54.2870 54.9449 55.1733 56.2777 56.4960 57.0174 57.8241 58.6769 59.2806 60.2341 61.6433 62.7003 63.4542 64.2409 64.3928 65.0046 65.1977 66.5406 68.3602 68.8485 70.1928 70.9119 72.3828 73.1855 74.4514 76.9685 79.0416 80.8974 81.6281 84.6518 85.8810 371.7814 372.2468 379.5116 379.9983 384.2775 525.0546 526.3024 895.6839 899.8191 126.06370639999999 AuxInfo=1/0/N:3,9,2,8,4,5,6,1,7/E:(1,2)(3,4)(6,7)(8,9)/rA:21nNCCCFFNCCHHHHHHHHHHHH/rB:s1;s2;s1;s4;s4;s4;s7;s8;s1;s2;s2;s3;s3;s3;s7;s8;s8;s9;s9;s9;/rC:-1.0981,-.2063,.6479;-1.5853,-.6224,-.6546;-2.8386,.0966,-1.1392;-.2399,.8922,.7448;-.7796,2.0806,.2994;-.0467,1.1173,2.0882;.9491,.7093,.0261;1.8363,-.3605,.4517;2.9607,-.5336,-.5524;-1.8145,-.1936,1.3595;-.7735,-.4916,-1.3698;-1.7812,-1.6963,-.607;-2.6677,1.1626,-1.2749;-3.6623,-.0243,-.4329;-3.1679,-.3166,-2.0933;1.4391,1.5856,-.0933;2.2557,-.1828,1.4493;1.2533,-1.2787,.5175;3.5722,.3675,-.6293;3.6204,-1.3473,-.253;2.5686,-.7576,-1.544; -505.95805166 522.97027599 -1028.92832765 -1731.92367788 702.99535023 -1008.46054244 502.50249078 2.00687670 37.000128264907 37.000128264907 74.000256529814 -35.527140298665 -3.280022908853 -38.807163207518 -0.009962957 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -682.5775 -682.5569 -398.2502 -398.2293 -289.6377 -284.7950 -284.7719 -283.8157 -283.6425 -37.1474 -35.2401 -28.5797 -27.1549 -23.1038 -22.6042 -19.9713 -19.1998 -18.4166 -17.3654 -16.5496 -16.1170 -14.6204 -14.3794 -13.7348 -13.4313 -13.1977 -13.0452 -12.7255 -12.2961 -12.1931 -11.5929 -11.5248 -11.2950 -11.0351 -10.7570 -8.4157 -8.0593 3.5320 4.0404 4.5960 4.8719 5.0652 5.2692 5.4751 5.6660 5.8022 5.9533 6.2436 6.3414 6.3709 6.5726 7.1867 7.3653 7.9482 8.5094 10.2233 10.6276 12.7986 13.4210 13.5534 14.1294 14.5056 14.7786 15.0294 15.4909 15.8780 16.3548 16.6753 17.1815 18.2200 19.7324 21.1071 21.9600 23.7682 24.4703 25.2244 25.8988 26.8831 26.9877 27.3268 27.7155 28.0075 28.1889 28.2668 28.5603 28.7760 28.8301 29.2070 29.4871 29.6624 29.8659 31.3936 32.2589 33.4209 33.7164 34.0796 34.3003 34.7615 35.2280 35.9602 36.5013 37.7272 38.1686 38.5048 38.9608 39.5218 41.5283 42.7037 44.1100 44.4252 45.5493 45.6222 48.0108 48.2738 49.2003 49.5255 51.1410 51.7792 52.7559 54.2879 54.9442 55.1726 56.2769 56.4960 57.0159 57.8243 58.6769 59.2801 60.2351 61.6438 62.7007 63.4536 64.2394 64.3941 65.0024 65.1978 66.5409 68.3597 68.8502 70.1935 70.9129 72.3837 73.1862 74.4480 76.9700 79.0418 80.8978 81.6320 84.6464 85.8823 371.7797 372.2462 379.5104 379.9984 384.2773 525.0562 526.3002 895.6810 899.8214 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 N C C C F F N C C H H H H H H H H H H H H -0.649504 -0.301601 -0.649038 0.967502 -0.347361 -0.346802 -0.649573 -0.281274 -0.658571 0.346399 0.243299 0.217549 0.238019 0.204111 0.213753 0.345164 0.212175 0.239060 0.207904 0.221918 0.226872 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 N C C C F F N C C H H H H H H H H H H H H -0.281425 -0.163399 -0.380939 0.271863 -0.199971 -0.196743 -0.288287 -0.157793 -0.368543 0.249075 0.136799 0.118301 0.135610 0.121418 0.128693 0.248681 0.108634 0.132376 0.122668 0.131452 0.131529 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 N C C C F F N C C H H H H H H H H H H H H 7.6495 6.3016 6.6490 5.0325 9.3474 9.3468 7.6496 6.2813 6.6586 0.6536 0.7567 0.7825 0.7620 0.7959 0.7862 0.6548 0.7878 0.7609 0.7921 0.7781 0.7731 7.0000 6.0000 6.0000 6.0000 9.0000 9.0000 7.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.6495 -0.3016 -0.6490 0.9675 -0.3474 -0.3468 -0.6496 -0.2813 -0.6586 0.3464 0.2433 0.2175 0.2380 0.2041 0.2138 0.3452 0.2122 0.2391 0.2079 0.2219 0.2269 2.9076 3.7558 3.7183 4.0527 1.0558 1.0555 2.8921 3.7398 3.7421 0.8533 0.9097 0.9041 0.9128 0.9165 0.9136 0.8537 0.9002 0.9026 0.9149 0.9126 0.9103 2.9076 3.7558 3.7183 4.0527 1.0558 1.0555 2.8921 3.7398 3.7421 0.8533 0.9097 0.9041 0.9128 0.9165 0.9136 0.8537 0.9002 0.9026 0.9149 0.9126 0.9103 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.9758 1.0596 0.8295 0.9788 0.9019 0.9211 0.9180 0.9308 0.9228 0.9633 0.9655 1.0576 0.9563 0.8289 0.9929 0.9060 0.9019 0.9283 0.9273 0.9225 0 1 0 3 0 9 1 2 1 10 1 11 2 12 2 13 2 14 3 4 3 5 3 6 6 7 6 15 7 8 7 16 7 17 8 18 8 19 8 20 -0.009962595 -505.916513199300 2.60015 -2.45165 0.14851 -9.90780 9.38844 -0.51936 -9.32436 8.98788 -0.33648 0.63640 1.61761