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 O C N C C C C N C C C C H H H H H H H H 1 2 3 2 2 2 2 3 2 2 2 2 4 4 4 4 4 4 4 4 152.10909999999996 AuxInfo=1/0/N:5,6,10,11,4,7,9,12,2,3,8,1/E:(1,2,3,4)(5,6,7,8)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:20nO1C3NC3C3C3C3NC3C3C3C3HHHHHHHH/rB:s1;s2;s3;s4;s5;s3s6;s2;s8;s9;s10;s8s11;s4;s5;s6;s7;s9;s10;s11;s12;/rC:-.3118,-1.5604,-1.7843;-.1533,-.7887,-.8817;-1.202,-.3639,-.0692;-2.5196,-.4161,-.4757;-3.2971,-.0162,.5624;-2.4348,.2637,1.6625;-1.159,.0421,1.2538;1.0891,-.2297,-.588;2.2773,-.842,-.9289;3.2932,-.0084,-.588;2.7146,1.1754,-.0453;1.3657,1.0195,-.06;-2.7749,-.7208,-1.4743;-4.3701,.0672,.5452;-2.726,.5795,2.6496;-.2338,.0801,1.8021;2.2848,-1.8221,-1.3699;4.3421,-.2163,-.7115;3.2366,2.0512,.3001;.5792,1.706,.2012; 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 676 RIJ-ON(X) (HFX calculated with O(N)) on functions 676 RIJ-COSX (HFX calculated with COS-X)) on IntName C9H8N2O_opt_orca HFTyp RHF Charge 0 Mult 1 NEL 84 Dim 196 ENuc 657.8751034339 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 7.472e-04 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.003 sec Total time needed 0.007 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 676 RIJ-ON(X) (HFX calculated with O(N)) on functions 676 RIJ-COSX (HFX calculated with COS-X)) on IntName C9H8N2O_opt_orca HFTyp RHF Charge 0 Mult 1 NEL 84 Dim 196 ENuc 657.7163764770 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 7.461e-04 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.003 sec Total time needed 0.007 sec 8 6 7 6 6 6 6 7 6 6 6 6 1 1 1 1 1 1 1 1 152.10909999999996 AuxInfo=1/0/N:5,6,10,11,4,7,9,12,2,3,8,1/E:(1,2,3,4)(5,6,7,8)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:20nO1C3NC3C3C3C3NC3C3C3C3HHHHHHHH/rB:s1;s2;s3;s4;s5;s3s6;s2;s8;s9;s10;s8s11;s4;s5;s6;s7;s9;s10;s11;s12;/rC:-.3118,-1.5604,-1.7843;-.1533,-.7887,-.8817;-1.202,-.3639,-.0692;-2.5196,-.4161,-.4757;-3.2971,-.0162,.5624;-2.4348,.2637,1.6625;-1.159,.0421,1.2538;1.0891,-.2297,-.588;2.2773,-.842,-.9289;3.2932,-.0084,-.588;2.7146,1.1754,-.0453;1.3657,1.0195,-.06;-2.7749,-.7208,-1.4743;-4.3701,.0672,.5452;-2.726,.5795,2.6496;-.2338,.0801,1.8021;2.2848,-1.8221,-1.3699;4.3421,-.2163,-.7115;3.2366,2.0512,.3001;.5792,1.706,.2012; 0 1 Opt RIJCOSX PBEh-3c output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 8 152.10909999999996 AuxInfo=1/0/N:5,6,10,11,4,7,9,12,2,3,8,1/E:(1,2,3,4)(5,6,7,8)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:20nO1C3NC3C3C3C3NC3C3C3C3HHHHHHHH/rB:s1;s2;s3;s4;s5;s3s6;s2;s8;s9;s10;s8s11;s4;s5;s6;s7;s9;s10;s11;s12;/rC:-.31,-1.5529,-1.7836;-.1581,-.7608,-.8985;-1.2059,-.3467,-.08;-2.5254,-.4171,-.4779;-3.3012,-.0358,.5682;-2.4352,.2539,1.6636;-1.1593,.0552,1.2446;1.0874,-.2178,-.5902;2.2711,-.8452,-.9203;3.2934,-.0201,-.5786;2.724,1.1742,-.0478;1.3741,1.0292,-.0614;-2.7835,-.7228,-1.4768;-4.3765,.0302,.56;-2.7252,.5612,2.6549;-.2309,.1108,1.7857;2.2705,-1.8281,-1.3582;4.3418,-.2387,-.6963;3.2542,2.0481,.2932;.5944,1.7233,.1998; 152.10909999999996 AuxInfo=1/0/N:5,6,10,11,4,7,9,12,2,3,8,1/E:(1,2,3,4)(5,6,7,8)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:20nO1C3NC3C3C3C3NC3C3C3C3HHHHHHHH/rB:s1;s2;s3;s4;s5;s3s6;s2;s8;s9;s10;s8s11;s4;s5;s6;s7;s9;s10;s11;s12;/rC:-.3099,-1.554,-1.7795;-.1546,-.7733,-.885;-1.2041,-.3501,-.0734;-2.5218,-.4128,-.4791;-3.3015,-.0289,.563;-2.4402,.2549,1.6639;-1.163,.0505,1.2519;1.09,-.2254,-.5823;2.2745,-.8459,-.9226;3.2948,-.0154,-.5884;2.723,1.1757,-.0523;1.3738,1.0247,-.0587;-2.7758,-.7169,-1.4797;-4.3766,.0425,.5492;-2.7348,.5621,2.654;-.2377,.1028,1.7983;2.2757,-1.8288,-1.3609;4.3437,-.2282,-.7134;3.2516,2.0519,.2858;.593,1.7147,.2094; 152.10909999999996 AuxInfo=1/0/N:5,6,10,11,4,7,9,12,2,3,8,1/E:(1,2,3,4)(5,6,7,8)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:20nO1C3NC3C3C3C3NC3C3C3C3HHHHHHHH/rB:s1;s2;s3;s4;s5;s3s6;s2;s8;s9;s10;s8s11;s4;s5;s6;s7;s9;s10;s11;s12;/rC:-.3096,-1.5536,-1.7781;-.154,-.774,-.8827;-1.204,-.3475,-.0735;-2.5215,-.4121,-.4797;-3.3021,-.0286,.5618;-2.4418,.2544,1.6637;-1.1644,.0496,1.2529;1.0907,-.2277,-.578;2.2751,-.8467,-.9219;3.2953,-.0147,-.5916;2.7237,1.1757,-.0535;1.3747,1.0239,-.0581;-2.7746,-.7162,-1.4803;-4.377,.0429,.5474;-2.7379,.5609,2.6535;-.2396,.1042,1.8001;2.2759,-1.8295,-1.36;4.3441,-.226,-.7193;3.2527,2.052,.2832;.5945,1.7131,.2142; 152.10909999999996 AuxInfo=1/0/N:5,6,10,11,4,7,9,12,2,3,8,1/E:(1,2,3,4)(5,6,7,8)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:20nO1C3NC3C3C3C3NC3C3C3C3HHHHHHHH/rB:s1;s2;s3;s4;s5;s3s6;s2;s8;s9;s10;s8s11;s4;s5;s6;s7;s9;s10;s11;s12;/rC:-.3091,-1.5525,-1.7764;-.1535,-.7734,-.8805;-1.2042,-.3424,-.0745;-2.5214,-.4074,-.4818;-3.3032,-.0299,.5608;-2.4441,.2504,1.6644;-1.1661,.0496,1.2535;1.0917,-.2305,-.5719;2.2758,-.849,-.9183;3.2961,-.0152,-.5936;2.7249,1.177,-.0587;1.3762,1.0235,-.0576;-2.7732,-.7089,-1.4833;-4.3782,.04,.5468;-2.742,.5524,2.6549;-.2418,.1076,1.8013;2.2757,-1.8327,-1.354;4.3447,-.2255,-.7232;3.2547,2.0546,.2729;.5971,1.7121,.2192; -531.323347519863 -531.323359007601 -531.323431166251 -531.323442114841 -531.323446635445 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O C N C C C C N C C C C H H H H H H H H -0.192290 0.177159 -0.034108 -0.082412 -0.177617 -0.176336 -0.108895 -0.034015 -0.082694 -0.178051 -0.176752 -0.108934 0.153380 0.141927 0.141737 0.150883 0.152854 0.141784 0.141647 0.150731 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O C N C C C C N C C C C H H H H H H H H 8.3656 5.2615 7.5338 5.9919 6.3160 6.2989 6.0460 7.5326 5.9906 6.3169 6.2984 6.0465 0.7276 0.7767 0.7755 0.7196 0.7291 0.7768 0.7760 0.7199 8.0000 6.0000 7.0000 6.0000 6.0000 6.0000 6.0000 7.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.3656 0.7385 -0.5338 0.0081 -0.3160 -0.2989 -0.0460 -0.5326 0.0094 -0.3169 -0.2984 -0.0465 0.2724 0.2233 0.2245 0.2804 0.2709 0.2232 0.2240 0.2801 2.2518 4.0271 3.3185 3.6593 3.8628 3.8630 3.6635 3.3186 3.6589 3.8634 3.8632 3.6642 0.8943 0.9209 0.9203 0.8855 0.8947 0.9209 0.9205 0.8855 2.2518 4.0271 3.3185 3.6593 3.8628 3.8630 3.6635 3.3186 3.6589 3.8634 3.8632 3.6642 0.8943 0.9209 0.9203 0.8855 0.8947 0.9209 0.9205 0.8855 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 2.0419 0.9659 0.9645 1.0920 1.0792 1.6047 0.8951 1.2946 0.9268 1.6103 0.9262 0.8873 1.0926 1.0811 1.6030 0.8958 1.2965 0.9268 1.6087 0.9263 0.8875 0 1 1 2 1 7 2 3 2 6 3 4 3 12 4 5 4 13 5 6 5 14 6 15 7 8 7 11 8 9 8 16 9 10 9 17 10 11 10 18 11 19 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O C N C C C C N C C C C H H H H H H H H -0.365641 0.738517 -0.533838 0.008147 -0.316026 -0.298949 -0.045974 -0.532569 0.009422 -0.316947 -0.298354 -0.046510 0.272352 0.223314 0.224485 0.280375 0.270918 0.223224 0.223984 0.280071 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.7384 -400.5335 -400.5214 -288.9221 -285.2769 -285.2682 -285.1665 -285.1624 -284.2937 -284.2818 -284.2396 -284.2290 -33.0565 -30.3403 -30.0971 -25.3101 -24.2285 -22.7592 -22.5386 -20.4776 -18.9362 -18.1991 -17.7859 -17.3450 -17.0871 -15.1770 -14.9600 -14.3588 -14.2042 -13.5633 -13.4322 -13.2575 -12.7862 -12.6135 -12.3230 -12.2762 -11.7938 -10.0432 -8.5906 -8.4638 -7.6109 -7.4112 -0.5427 1.0025 2.5077 2.7086 2.8094 4.1681 4.4770 5.2454 5.5599 5.7290 5.7927 5.9148 6.0705 6.0915 6.2598 6.8089 7.2346 7.3528 8.9167 8.9473 9.3744 10.4630 11.1268 11.5260 12.7068 12.9361 13.8909 14.6481 14.7385 14.9413 15.1337 15.3005 15.8142 15.9703 16.3864 16.4148 16.4447 16.7804 17.5167 17.7195 17.8617 18.2844 18.4348 18.4935 19.0791 19.5297 19.8902 20.6899 22.0304 23.2658 23.2983 23.8324 24.3513 24.6431 24.7113 25.0739 25.5183 25.6577 25.8557 26.5233 26.9336 27.1827 27.5788 28.3512 28.6045 28.9680 29.7035 30.5657 30.7033 31.1485 31.3835 31.7144 33.4020 33.7284 35.7243 36.6312 36.8171 37.4303 38.3078 38.6697 38.8444 39.1864 40.0956 40.3224 41.2249 41.5288 43.1027 43.2108 43.3925 43.9387 45.8376 47.2075 49.3416 50.0426 51.3406 51.7373 51.7796 53.3562 54.1747 54.6096 55.9969 56.0492 56.5121 56.6225 57.5969 59.0084 59.0394 60.1050 60.8130 61.6344 61.7831 61.8925 62.4783 62.9528 63.5020 63.5843 64.2390 64.5563 64.5850 65.2088 65.3049 66.4148 69.2813 70.6623 71.2797 72.2926 72.5067 74.1620 74.7907 74.9835 75.4079 75.5856 76.4754 79.0469 79.4682 80.8335 83.6438 84.5687 84.9681 85.4360 91.5326 92.1457 363.9267 364.1250 372.7162 372.8162 380.4608 381.4320 381.8894 389.7511 390.2939 524.8158 528.5631 700.8432 152.10909999999996 AuxInfo=1/0/N:5,6,10,11,4,7,9,12,2,3,8,1/E:(1,2,3,4)(5,6,7,8)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:20nO1C3NC3C3C3C3NC3C3C3C3HHHHHHHH/rB:s1;s2;s3;s4;s5;s3s6;s2;s8;s9;s10;s8s11;s4;s5;s6;s7;s9;s10;s11;s12;/rC:-.309,-1.5522,-1.7765;-.1537,-.7722,-.8813;-1.2044,-.3412,-.0752;-2.5217,-.4061,-.4821;-3.3033,-.03,.5613;-2.4438,.2486,1.6651;-1.166,.0482,1.2536;1.0917,-.2302,-.5716;2.2758,-.8496,-.9162;3.2962,-.0153,-.593;2.725,1.1775,-.0596;1.3763,1.0247,-.0597;-2.7738,-.7061,-1.484;-4.3783,.0401,.5477;-2.7416,.5493,2.6561;-.2416,.1052,1.8013;2.2756,-1.8343,-1.35;4.3448,-.226,-.7219;3.255,2.0554,.2711;.5973,1.7143,.2152; -531.34606345 657.87510343 -1189.22116689 -2024.44365357 835.22248669 -1058.81051597 527.46445252 2.00735900 41.999902233030 41.999902233030 83.999804466060 -39.653667207970 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