Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 10s7p1d 8s4p1d 4s 4s2p1d 4s3p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C S F C C C C C C H H H H H H H H 1 2 3 1 1 1 1 1 1 4 4 4 4 4 4 4 4 135.1383032 AuxInfo=1/0/N:1,7,6,8,5,9,4,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3/rA:17nCS3FC3C3C3C3C3C3HHHHHHHH/rB:s1;s2;s2;s4;s5;s6;s7;s4s8;s1;s1;s1;s5;s6;s7;s8;s9;/rC:-2.8013,.2366,.2033;-1.6806,-1.1284,-.0472;-1.9631,-1.3824,-1.5972;-.0912,-.4504,-.0156;.858,-1.2146,.6661;2.157,-.7424,.7407;2.4921,.4547,.1259;1.5397,1.1963,-.5709;.2373,.7512,-.6493;-2.6042,1.0466,-.4947;-2.6612,.5762,1.2292;-3.8157,-.1393,.0803;.5903,-2.154,1.1338;2.9057,-1.3126,1.2718;3.5095,.8172,.1831;1.8207,2.1206,-1.0555;-.493,1.3249,-1.2039; 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 531 RIJ-ON(X) (HFX calculated with O(N)) on functions 531 RIJ-COSX (HFX calculated with COS-X)) on IntName C7FH8S_opt_orca HFTyp RHF Charge 1 Mult 1 NEL 74 Dim 154 ENuc 521.1001016700 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 4.541e-04 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 531 RIJ-ON(X) (HFX calculated with O(N)) on functions 531 RIJ-COSX (HFX calculated with COS-X)) on IntName C7FH8S_opt_orca HFTyp RHF Charge 1 Mult 1 NEL 74 Dim 154 ENuc 521.1066462542 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 4.541e-04 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 6 16 9 6 6 6 6 6 6 1 1 1 1 1 1 1 1 135.1383032 AuxInfo=1/0/N:1,7,6,8,5,9,4,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3/rA:17nCS3FC3C3C3C3C3C3HHHHHHHH/rB:s1;s2;s2;s4;s5;s6;s7;s4s8;s1;s1;s1;s5;s6;s7;s8;s9;/rC:-2.8013,.2366,.2033;-1.6806,-1.1284,-.0472;-1.9631,-1.3824,-1.5972;-.0912,-.4504,-.0156;.858,-1.2146,.6661;2.157,-.7424,.7407;2.4921,.4547,.1259;1.5397,1.1963,-.5709;.2373,.7512,-.6493;-2.6042,1.0466,-.4947;-2.6612,.5762,1.2292;-3.8157,-.1393,.0803;.5903,-2.154,1.1338;2.9057,-1.3126,1.2718;3.5095,.8172,.1831;1.8207,2.1206,-1.0555;-.493,1.3249,-1.2039; 1 1 Opt RIJCOSX PBEh-3c output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 8 -768.051149607853 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C S F C C C C C C H H H H H H H H -0.448246 1.049879 -0.304776 -0.239363 -0.092757 -0.104505 -0.051571 -0.098785 -0.097236 0.176312 0.186586 0.188152 0.167811 0.169893 0.170304 0.168841 0.159461 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C S F C C C C C C H H H H H H H H 6.7865 15.0865 9.3662 6.2205 6.1921 6.2071 6.1839 6.2050 6.1618 0.6812 0.6775 0.6598 0.7109 0.7106 0.7087 0.7119 0.7300 6.0000 16.0000 9.0000 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 -0.7865 0.9135 -0.3662 -0.2205 -0.1921 -0.2071 -0.1839 -0.2050 -0.1618 0.3188 0.3225 0.3402 0.2891 0.2894 0.2913 0.2881 0.2700 3.5906 3.0333 0.9720 3.6863 3.7480 3.7959 3.7495 3.8064 3.7476 0.8694 0.8630 0.8564 0.8871 0.8842 0.8829 0.8845 0.8941 3.5906 3.0333 0.9720 3.6863 3.7480 3.7959 3.7495 3.8064 3.7476 0.8694 0.8630 0.8564 0.8871 0.8842 0.8829 0.8845 0.8941 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.9863 0.8562 0.8506 0.8534 0.8706 1.0954 1.3029 1.2593 1.4417 0.8949 1.4095 0.8917 1.3696 0.8924 1.4899 0.8922 0.8997 0 1 0 9 0 10 0 11 1 2 1 3 3 4 3 8 4 5 4 12 5 6 5 13 6 7 6 14 7 8 7 15 8 16 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C S F C C C C C C H H H H H H H H -0.786455 0.913532 -0.366188 -0.220480 -0.192074 -0.207116 -0.183899 -0.204979 -0.161764 0.318807 0.322475 0.340192 0.289128 0.289360 0.291329 0.288134 0.269998 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 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 -2447.5489 -689.1085 -290.4532 -290.2877 -289.6789 -289.6409 -289.1783 -289.0329 -288.9748 -233.2315 -175.8986 -175.7395 -175.6126 -42.3071 -31.9625 -30.3893 -28.0200 -27.8373 -25.9248 -23.6826 -23.4290 -21.7301 -20.9793 -20.6103 -20.1413 -19.2090 -18.8326 -18.7015 -18.3447 -18.1178 -17.6115 -16.6084 -16.1790 -15.7957 -15.4366 -13.2699 -12.9099 -6.4502 -4.3035 -3.9374 -3.2668 -2.0697 -0.8724 -0.1108 0.2108 0.4533 0.7500 1.3751 1.6432 2.4853 2.9830 3.3072 4.2969 4.4822 4.6454 6.6832 7.1605 7.7304 8.4245 9.0240 9.9054 9.9874 10.6609 11.0602 11.2889 11.7023 11.8652 12.2056 12.3034 12.7376 12.8663 12.9705 13.6958 13.9017 14.8843 15.2870 16.0548 16.2163 16.5065 18.9795 19.4249 20.5137 21.0686 21.4798 21.9830 22.2565 22.7079 23.1806 23.4482 23.6453 23.9032 24.0853 25.3580 25.7159 25.8744 26.4351 27.2274 28.4672 28.9263 29.4341 29.6219 30.0614 30.3690 30.8882 31.3515 31.9691 33.2479 35.1304 36.3894 36.7100 37.2488 37.6223 38.0265 38.4464 40.7777 41.9829 43.0810 44.7432 45.9680 46.6277 48.8826 51.0020 51.4733 53.4953 53.5327 54.6834 55.0069 55.1641 55.3463 55.4713 57.0212 57.3328 59.3943 59.5854 60.1454 65.0762 66.9158 69.3305 69.5300 69.8889 71.1914 71.4500 72.5021 72.7435 78.8928 88.9389 355.3013 366.1679 366.4984 367.8006 378.7201 379.7925 390.9559 885.0068 135.1383032 AuxInfo=1/0/N:1,7,6,8,5,9,4,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3/rA:17nCS3FC3C3C3C3C3C3HHHHHHHH/rB:s1;s2;s2;s4;s5;s6;s7;s4s8;s1;s1;s1;s5;s6;s7;s8;s9;/rC:-2.8014,.2369,.2031;-1.6803,-1.1282,-.0459;-1.9633,-1.3838,-1.5956;-.0912,-.4501,-.0152;.8584,-1.2145,.6659;2.1574,-.7428,.7402;2.4924,.4545,.1255;1.5396,1.1964,-.5706;.2372,.7515,-.6486;-2.6033,1.0463,-.4953;-2.6635,.5769,1.2291;-3.8155,-.1392,.078;.5905,-2.1538,1.1338;2.9062,-1.3134,1.2708;3.5098,.817,.1824;1.8204,2.121,-1.0548;-.4933,1.3255,-1.2028; -768.06499838 521.10010167 -1289.16510005 -2073.36660430 784.20150425 -1532.84100002 764.77600164 2.00430060 37.000007746688 37.000007746688 74.000015493375 -41.340417706545 -3.367801180064 -44.708218886609 -0.010121320 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 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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 -2447.5482 -689.1074 -290.4528 -290.2874 -289.6788 -289.6414 -289.1799 -289.0335 -288.9754 -233.2309 -175.8979 -175.7389 -175.6120 -42.3059 -31.9634 -30.3895 -28.0203 -27.8382 -25.9248 -23.6826 -23.4294 -21.7304 -20.9786 -20.6098 -20.1415 -19.2096 -18.8313 -18.7015 -18.3449 -18.1177 -17.6120 -16.6089 -16.1786 -15.7964 -15.4366 -13.2703 -12.9109 -6.4511 -4.3035 -3.9356 -3.2670 -2.0683 -0.8736 -0.1107 0.2120 0.4533 0.7493 1.3754 1.6423 2.4855 2.9840 3.3063 4.2983 4.4823 4.6455 6.6831 7.1603 7.7305 8.4248 9.0255 9.9064 9.9872 10.6608 11.0598 11.2913 11.7032 11.8645 12.2049 12.3027 12.7379 12.8656 12.9715 13.6938 13.9009 14.8855 15.2853 16.0550 16.2193 16.5034 18.9816 19.4243 20.5133 21.0683 21.4801 21.9815 22.2559 22.7111 23.1812 23.4497 23.6475 23.9018 24.0844 25.3564 25.7192 25.8745 26.4373 27.2270 28.4680 28.9249 29.4353 29.6215 30.0614 30.3699 30.8885 31.3513 31.9688 33.2527 35.1309 36.3887 36.7104 37.2478 37.6214 38.0311 38.4477 40.7797 41.9839 43.0807 44.7434 45.9643 46.6263 48.8800 51.0015 51.4746 53.4936 53.5343 54.6829 55.0076 55.1642 55.3462 55.4723 57.0209 57.3338 59.3918 59.5863 60.1464 65.0754 66.9156 69.3303 69.5329 69.8881 71.1891 71.4499 72.5017 72.7424 78.8926 88.9391 355.3013 366.1693 366.4980 367.8024 378.7174 379.7956 390.9556 885.0066 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C S F C C C C C C H H H H H H H H -0.786414 0.913474 -0.366216 -0.220341 -0.192097 -0.207044 -0.183960 -0.204947 -0.161792 0.318709 0.322548 0.340165 0.289104 0.289366 0.291348 0.288136 0.269962 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C S F C C C C C C H H H H H H H H -0.448234 1.049883 -0.304818 -0.239452 -0.092725 -0.104512 -0.051473 -0.098810 -0.097179 0.176257 0.186597 0.188159 0.167795 0.169904 0.170313 0.168840 0.159456 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C S F C C C C C C H H H H H H H H 6.7864 15.0865 9.3662 6.2203 6.1921 6.2070 6.1840 6.2049 6.1618 0.6813 0.6775 0.6598 0.7109 0.7106 0.7087 0.7119 0.7300 6.0000 16.0000 9.0000 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 -0.7864 0.9135 -0.3662 -0.2203 -0.1921 -0.2070 -0.1840 -0.2049 -0.1618 0.3187 0.3225 0.3402 0.2891 0.2894 0.2913 0.2881 0.2700 3.5907 3.0334 0.9720 3.6862 3.7480 3.7958 3.7495 3.8064 3.7476 0.8694 0.8630 0.8564 0.8871 0.8842 0.8829 0.8845 0.8941 3.5907 3.0334 0.9720 3.6862 3.7480 3.7958 3.7495 3.8064 3.7476 0.8694 0.8630 0.8564 0.8871 0.8842 0.8829 0.8845 0.8941 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.9864 0.8562 0.8506 0.8534 0.8705 1.0955 1.3027 1.2594 1.4419 0.8949 1.4093 0.8917 1.3697 0.8924 1.4898 0.8922 0.8997 0 1 0 9 0 10 0 11 1 2 1 3 3 4 3 8 4 5 4 12 5 6 5 13 6 7 6 14 7 8 7 15 8 16 -0.010121233 -768.051149322929 2.95686 -3.57500 -0.61814 6.07836 -5.49165 0.58671 3.67654 -2.95522 0.72132 1.11653 2.83799