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 N C F N C C C C C C H H H H H H H H 1 2 3 1 2 2 2 2 2 2 4 4 4 4 4 4 4 4 131.0867032 AuxInfo=1/0/N:8,7,9,6,10,5,2,3,1,4/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3/rA:18nNC3FNC3C3C3C3C3C3HHHHHHHH/rB:s1;s2;s2;s4;s5;s6;s7;s8;s5s9;s1;s1;s4;s6;s7;s8;s9;s10;/rC:2.4437,-.1105,.9378;2.3908,-.2847,-.3538;3.5128,-.5008,-.9628;1.3157,-.2631,-1.0869;.0056,-.0633,-.5312;-.7294,-1.1716,-.1361;-1.9999,-.9788,.3833;-2.5166,.3043,.4976;-1.7692,1.403,.0965;-.4968,1.2256,-.4246;3.3274,-.1442,1.4252;1.6044,.069,1.4717;1.4243,-.4063,-2.085;-.3227,-2.1692,-.2438;-2.5877,-1.8323,.6907;-3.511,.4486,.897;-2.1793,2.3997,.1806;.0879,2.0744,-.7563; 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 578 RIJ-ON(X) (HFX calculated with O(N)) on functions 578 RIJ-COSX (HFX calculated with COS-X)) on IntName C7FH8N2_opt_orca HFTyp RHF Charge 1 Mult 1 NEL 72 Dim 166 ENuc 505.6385586739 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 4.463e-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 578 RIJ-ON(X) (HFX calculated with O(N)) on functions 578 RIJ-COSX (HFX calculated with COS-X)) on IntName C7FH8N2_opt_orca HFTyp RHF Charge 1 Mult 1 NEL 72 Dim 166 ENuc 505.6279075128 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 4.463e-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 7 6 9 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 131.0867032 AuxInfo=1/0/N:8,7,9,6,10,5,2,3,1,4/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3/rA:18nNC3FNC3C3C3C3C3C3HHHHHHHH/rB:s1;s2;s2;s4;s5;s6;s7;s8;s5s9;s1;s1;s4;s6;s7;s8;s9;s10;/rC:2.4437,-.1105,.9378;2.3908,-.2847,-.3538;3.5128,-.5008,-.9628;1.3157,-.2631,-1.0869;.0056,-.0633,-.5312;-.7294,-1.1716,-.1361;-1.9999,-.9788,.3833;-2.5166,.3043,.4976;-1.7692,1.403,.0965;-.4968,1.2256,-.4246;3.3274,-.1442,1.4252;1.6044,.069,1.4717;1.4243,-.4063,-2.085;-.3227,-2.1692,-.2438;-2.5877,-1.8323,.6907;-3.511,.4486,.897;-2.1793,2.3997,.1806;.0879,2.0744,-.7563; 1 1 Opt RIJCOSX PBEh-3c output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 8 -479.649911874465 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 N C F N C C C C C C H H H H H H H H -0.268196 0.305513 -0.044927 -0.125229 -0.046729 -0.125247 -0.105816 -0.091463 -0.106090 -0.126304 0.310390 0.309196 0.312589 0.158000 0.161885 0.162355 0.161857 0.158216 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 N C F N C C C C C C H H H H H H H H 7.7644 5.1273 9.2094 7.6751 5.8239 6.2197 6.2245 6.1972 6.2244 6.2229 0.5532 0.5484 0.5640 0.7346 0.7261 0.7250 0.7261 0.7340 7.0000 6.0000 9.0000 7.0000 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 -0.7644 0.8727 -0.2094 -0.6751 0.1761 -0.2197 -0.2245 -0.1972 -0.2244 -0.2229 0.4468 0.4516 0.4360 0.2654 0.2739 0.2750 0.2739 0.2660 3.0336 3.8881 1.2281 3.0904 3.5645 3.7729 3.8028 3.7698 3.8024 3.7736 0.7896 0.7872 0.7938 0.8943 0.8915 0.8905 0.8916 0.8940 3.0336 3.8881 1.2281 3.0904 3.5645 3.7729 3.8028 3.7698 3.8024 3.7736 0.7896 0.7872 0.7938 0.8943 0.8915 0.8905 0.8916 0.8940 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 1.3571 0.7750 0.7618 1.1328 1.3905 0.7716 0.7764 1.3781 1.3789 1.4238 0.9034 1.4151 0.8986 1.4160 0.8994 1.4226 0.8986 0.9032 0 1 0 10 0 11 1 2 1 3 3 4 3 12 4 5 4 9 5 6 5 13 6 7 6 14 7 8 7 15 8 9 8 16 9 17 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 N C F N C C C C C C H H H H H H H H -0.764378 0.872724 -0.209359 -0.675064 0.176134 -0.219736 -0.224461 -0.197171 -0.224422 -0.222886 0.446775 0.451640 0.435960 0.265434 0.273935 0.274961 0.273902 0.266012 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -689.9562 -405.3796 -405.2004 -295.3556 -290.0714 -288.7260 -288.7181 -288.3543 -288.3499 -288.3079 -44.0654 -35.7976 -33.7227 -30.3687 -27.5665 -27.1428 -25.7243 -24.2733 -24.0175 -23.0659 -22.4257 -21.7509 -21.3347 -20.8902 -19.7137 -19.0719 -18.8194 -17.6695 -17.4562 -17.2261 -15.9035 -15.3766 -15.3553 -14.4938 -12.4065 -12.2269 -4.2702 -4.0039 -3.6400 -1.5570 -1.3507 -0.4578 0.1018 0.9939 1.4355 1.6566 2.0241 2.3749 2.7408 3.3766 3.6419 4.6257 5.0365 5.7952 5.9493 7.2208 7.3366 8.8666 9.5009 9.9660 10.3706 10.4686 11.5607 11.7634 11.8582 12.3348 12.7419 12.7856 13.2115 13.5140 13.5516 13.8437 14.2147 15.0491 16.2999 16.6384 16.7601 18.1920 19.9767 20.4509 21.2434 21.5874 21.7090 21.8808 22.0575 22.5139 22.7319 22.7603 23.4609 24.5359 24.6147 25.1171 25.8099 25.9276 26.1299 27.0206 27.4454 28.0324 29.0864 29.2593 29.8673 30.3185 31.1154 31.6608 31.9052 34.0236 34.2649 36.1494 37.2947 37.7661 38.3761 38.5135 39.0651 39.6191 40.1110 41.3648 43.4201 44.8427 44.8663 46.3275 47.0501 47.9154 48.6776 50.6205 51.3605 51.8153 53.5789 54.4236 54.9524 55.6620 55.9262 56.1976 56.9812 57.8930 58.5345 59.6743 60.1054 60.5493 61.6763 63.5475 64.9002 66.1947 67.0083 67.2218 68.3041 70.5210 70.9318 71.3106 72.7388 73.3331 74.3717 74.7600 79.1527 81.2292 81.6746 90.7017 355.9856 367.6662 368.0075 375.3959 380.5372 381.2364 392.5505 517.7029 522.8633 887.2065 131.0867032 AuxInfo=1/0/N:8,7,9,6,10,5,2,3,1,4/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3/rA:18nNC3FNC3C3C3C3C3C3HHHHHHHH/rB:s1;s2;s2;s4;s5;s6;s7;s8;s5s9;s1;s1;s4;s6;s7;s8;s9;s10;/rC:2.4438,-.1109,.9378;2.3911,-.2845,-.3539;3.5129,-.4999,-.9634;1.3157,-.2626,-1.087;.0056,-.0631,-.5311;-.7291,-1.1714,-.1356;-1.9996,-.9786,.3838;-2.5166,.3044,.4976;-1.7695,1.403,.0959;-.497,1.2257,-.4251;3.3272,-.1452,1.4257;1.6042,.0667,1.472;1.4245,-.4059,-2.0851;-.3227,-2.1691,-.2432;-2.5872,-1.8321,.6916;-3.511,.4487,.8968;-2.1796,2.3997,.1796;.0873,2.0749,-.7564; -479.67098289 505.63855867 -985.30954156 -1642.03640175 656.72686019 -955.92218293 476.25120004 2.00718063 36.000219206938 36.000219206938 72.000438413876 -34.736581483360 -3.186416076220 -37.922997559581 -0.010384678 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -689.9566 -405.3795 -405.2006 -295.3561 -290.0719 -288.7254 -288.7185 -288.3537 -288.3496 -288.3073 -44.0647 -35.7964 -33.7214 -30.3686 -27.5664 -27.1428 -25.7243 -24.2722 -24.0171 -23.0655 -22.4259 -21.7503 -21.3332 -20.8908 -19.7139 -19.0718 -18.8196 -17.6699 -17.4565 -17.2255 -15.9034 -15.3760 -15.3555 -14.4935 -12.4066 -12.2266 -4.2713 -4.0039 -3.6400 -1.5569 -1.3516 -0.4581 0.1021 0.9938 1.4356 1.6575 2.0242 2.3749 2.7416 3.3766 3.6414 4.6261 5.0363 5.7959 5.9487 7.2202 7.3362 8.8658 9.5004 9.9662 10.3696 10.4683 11.5607 11.7631 11.8582 12.3346 12.7431 12.7855 13.2112 13.5144 13.5513 13.8440 14.2139 15.0492 16.2997 16.6391 16.7592 18.1936 19.9763 20.4503 21.2437 21.5860 21.7107 21.8815 22.0562 22.5147 22.7312 22.7606 23.4613 24.5366 24.6142 25.1170 25.8122 25.9268 26.1284 27.0205 27.4480 28.0329 29.0858 29.2590 29.8668 30.3186 31.1155 31.6610 31.9063 34.0222 34.2628 36.1495 37.2941 37.7660 38.3767 38.5127 39.0655 39.6160 40.1099 41.3655 43.4183 44.8432 44.8661 46.3279 47.0501 47.9146 48.6746 50.6220 51.3574 51.8162 53.5772 54.4218 54.9536 55.6615 55.9259 56.1981 56.9816 57.8920 58.5318 59.6741 60.1047 60.5493 61.6765 63.5495 64.8965 66.1926 67.0064 67.2213 68.3025 70.5209 70.9307 71.3075 72.7418 73.3330 74.3731 74.7599 79.1518 81.2296 81.6695 90.7021 355.9860 367.6666 368.0066 375.3910 380.5363 381.2384 392.5504 517.7001 522.8612 887.2060 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 N C F N C C C C C C H H H H H H H H -0.764460 0.872769 -0.209359 -0.675092 0.176072 -0.219772 -0.224475 -0.197177 -0.224387 -0.222771 0.446777 0.451654 0.435939 0.265451 0.273938 0.274952 0.273901 0.266041 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 N C F N C C C C C C H H H H H H H H -0.268266 0.305624 -0.044932 -0.125266 -0.046706 -0.125308 -0.105828 -0.091477 -0.106077 -0.126248 0.310389 0.309204 0.312578 0.158003 0.161876 0.162353 0.161843 0.158240 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 N C F N C C C C C C H H H H H H H H 7.7645 5.1272 9.2094 7.6751 5.8239 6.2198 6.2245 6.1972 6.2244 6.2228 0.5532 0.5483 0.5641 0.7345 0.7261 0.7250 0.7261 0.7340 7.0000 6.0000 9.0000 7.0000 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 -0.7645 0.8728 -0.2094 -0.6751 0.1761 -0.2198 -0.2245 -0.1972 -0.2244 -0.2228 0.4468 0.4517 0.4359 0.2655 0.2739 0.2750 0.2739 0.2660 3.0336 3.8881 1.2281 3.0903 3.5645 3.7729 3.8029 3.7697 3.8025 3.7736 0.7896 0.7872 0.7938 0.8943 0.8915 0.8905 0.8916 0.8940 3.0336 3.8881 1.2281 3.0903 3.5645 3.7729 3.8029 3.7697 3.8025 3.7736 0.7896 0.7872 0.7938 0.8943 0.8915 0.8905 0.8916 0.8940 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 1.3571 0.7750 0.7618 1.1327 1.3905 0.7716 0.7764 1.3780 1.3790 1.4239 0.9033 1.4151 0.8986 1.4161 0.8994 1.4226 0.8986 0.9032 0 1 0 10 0 11 1 2 1 3 3 4 3 12 4 5 4 9 5 6 5 13 6 7 6 14 7 8 7 15 8 9 8 16 9 17 -0.010384456 -479.649913598854 -7.90004 9.23145 1.33141 1.30057 -1.34393 -0.04335 3.53179 -2.96469 0.56710 1.44780 3.68003