Orca 5.0.4 RELEASE 1 2 3 4 15s8p3d2f1g 24s20p10d4f1g 15s8p3d2f1g 7s3p2d1f 7s4p3d2f1g 11s7p4d4f1g 7s4p3d2f1g 4s3p2d1f 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O Se C C C C C C C C C C C C H H H H H H H H H H 1 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 239.08779999999985 AuxInfo=1/0/N:6,12,5,7,11,13,4,8,10,14,3,9,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,14.3/rA:24nO1Se3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s3s7;s2;s9;s10;s11;s12;s9s13;s4;s5;s6;s7;s8;s10;s11;s12;s13;s14;/rC:-.0179,1.6814,-1.6905;.0862,.0912,-1.3413;1.4364,-.0034,.0431;1.9484,-1.2281,.4433;2.9259,-1.2664,1.4268;3.3911,-.086,1.9884;2.8831,1.134,1.5652;1.9028,1.1825,.5848;-1.4099,-.2087,-.1467;-1.6998,-1.4792,.327;-2.7909,-1.6581,1.1638;-3.5869,-.5743,1.5081;-3.2934,.6886,1.0153;-2.2006,.8789,.181;1.602,-2.1534,-.0029;3.3292,-2.2177,1.7477;4.1572,-.1171,2.7518;3.2534,2.054,1.998;1.5067,2.1294,.2393;-1.0882,-2.3321,.0557;-3.022,-2.6448,1.5428;-4.4401,-.7169,2.1579;-3.9181,1.5315,1.2801;-1.9644,1.8594,-.2136; Method DFT(GTOs) Exchange B88 XAlpha 0.666667 XBeta 0.004200 Correlation LYP LDAOpt VWN-5 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.690000 ScalDFX 0.310000 ScalDFC 0.540000 ScalLDAC 0.540000 Perturbative correction 1.000000 Density functional embedding theory OFF NL short-range parameter 12.000000 RI-approximation to the Coulomb term is turned on functions 805 RIJ-COSX (HFX calculated with COS-X)) on IntName C12H10OSe_sp_orca HFTyp RHF Charge 0 Mult 1 NEL 124 Dim 1130 ENuc 1196.0524872019 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 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 5.680e-06 Time for diagonalization 0.147 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.116 sec Total time needed 0.268 sec 8 34 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 239.08779999999985 AuxInfo=1/0/N:6,12,5,7,11,13,4,8,10,14,3,9,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,14.3/rA:24nO1Se3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s3s7;s2;s9;s10;s11;s12;s9s13;s4;s5;s6;s7;s8;s10;s11;s12;s13;s14;/rC:-.0179,1.6814,-1.6905;.0862,.0912,-1.3413;1.4364,-.0034,.0431;1.9484,-1.2281,.4433;2.9259,-1.2664,1.4268;3.3911,-.086,1.9884;2.8831,1.134,1.5652;1.9028,1.1825,.5848;-1.4099,-.2087,-.1467;-1.6998,-1.4792,.327;-2.7909,-1.6581,1.1638;-3.5869,-.5743,1.5081;-3.2934,.6886,1.0153;-2.2006,.8789,.181;1.602,-2.1534,-.0029;3.3292,-2.2177,1.7477;4.1572,-.1171,2.7518;3.2534,2.054,1.998;1.5067,2.1294,.2393;-1.0882,-2.3321,.0557;-3.022,-2.6448,1.5428;-4.4401,-.7169,2.1579;-3.9181,1.5315,1.2801;-1.9644,1.8594,-.2136; 0 1 SP DSD-BLYP D3BJ def2-QZVPP def2-QZVPP/C def2/J TightSCF output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 8 239.08779999999985 AuxInfo=1/0/N:6,12,5,7,11,13,4,8,10,14,3,9,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,14.3/rA:24nO1Se3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s3s7;s2;s9;s10;s11;s12;s9s13;s4;s5;s6;s7;s8;s10;s11;s12;s13;s14;/rC:-.0179,1.6814,-1.6905;.0862,.0912,-1.3413;1.4364,-.0034,.0431;1.9484,-1.2281,.4433;2.9259,-1.2664,1.4268;3.3911,-.086,1.9884;2.8831,1.134,1.5652;1.9028,1.1825,.5848;-1.4099,-.2087,-.1467;-1.6998,-1.4792,.327;-2.7909,-1.6581,1.1638;-3.5869,-.5743,1.5081;-3.2934,.6886,1.0153;-2.2006,.8789,.181;1.602,-2.1534,-.0029;3.3292,-2.2177,1.7477;4.1572,-.1171,2.7518;3.2534,2.054,1.998;1.5067,2.1294,.2393;-1.0882,-2.3321,.0557;-3.022,-2.6448,1.5428;-4.4401,-.7169,2.1579;-3.9181,1.5315,1.2801;-1.9644,1.8594,-.2136; -2937.73682354 1196.05248720 -4133.78931074 -6449.39033665 2315.60102591 -5872.45152357 2934.71470003 2.00102978 62.000037837506 62.000037837506 124.000075675013 -49.563585913006 -2.540316923478 -52.103902836484 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 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152.9579 153.0564 153.9491 154.0286 154.1482 154.8952 155.0996 155.3881 155.6436 155.7864 156.0187 156.0703 156.1391 156.5219 156.5566 156.9776 157.6814 157.8752 158.0186 158.1931 159.1629 159.4988 160.0799 160.1886 160.5722 160.7321 161.3631 161.6527 161.8454 162.0380 162.5667 163.0561 163.2180 163.9833 164.2736 164.6490 164.9455 165.0535 165.6312 166.0308 166.2435 166.2751 166.4158 166.4813 166.6473 166.9692 167.2575 167.5473 168.0588 168.2241 168.3115 168.5017 168.7173 168.8073 169.1215 169.3139 169.4253 169.7343 169.9301 170.0161 170.2850 170.3901 170.7817 170.9552 171.5626 171.8013 172.0860 172.1721 172.4077 172.5733 172.6575 172.7404 172.8048 172.8706 173.2445 173.2825 173.3833 173.6580 173.7819 173.9742 174.1450 174.7506 175.2120 175.3636 175.4769 175.6826 175.8709 176.0444 176.0564 176.2665 176.3662 176.5178 176.6582 177.1359 177.2337 177.4359 177.5487 177.6045 177.9586 178.0805 178.1999 178.5699 179.0084 179.3185 179.5951 180.3258 180.5436 180.6761 180.7330 180.9213 181.1013 181.2828 181.4749 181.5869 182.5203 182.8050 182.8845 183.1441 184.0293 184.1302 184.5540 184.7846 184.9514 185.0936 185.1778 185.3557 185.4842 185.7612 185.8767 186.0203 186.3868 186.4733 186.7103 187.1046 187.4851 187.5824 187.6961 187.7806 187.8891 188.4120 188.5637 188.6314 188.9858 189.0440 189.5616 189.6798 189.8216 189.8848 190.2022 190.3114 190.4649 190.6942 190.9817 191.5740 191.7172 192.5143 192.8222 192.9337 194.1325 194.5333 195.4001 195.4464 196.2263 196.2575 196.5270 196.8528 196.9213 197.4000 197.6044 197.8247 198.4415 198.4728 199.1413 199.2802 199.4784 199.8213 200.0438 200.3387 200.5249 200.6369 201.6583 202.1427 202.2620 202.5141 203.9575 204.3055 205.0895 205.2156 205.3790 206.1703 206.9312 207.1731 207.2152 207.5358 207.5641 207.7957 208.3906 208.9010 208.9624 209.2600 209.3813 209.7700 209.9500 210.3128 210.4237 210.8916 211.1018 211.1446 211.4231 211.6057 212.0288 212.0970 212.9308 213.3036 213.9850 214.3429 214.5650 214.7708 215.5156 215.6632 215.8285 216.1437 216.6562 216.9799 217.9982 218.2388 218.4044 218.6061 219.6210 219.6933 219.8819 220.4923 220.5949 221.4811 221.7467 221.8932 222.2180 222.6058 222.7379 223.1101 223.7323 223.8017 224.0463 225.5472 225.7557 226.8406 226.9851 227.0361 227.1697 227.2275 227.2686 227.3591 227.4370 227.9157 228.2161 228.5259 228.7209 229.0095 229.2870 229.4489 229.5426 229.7756 229.9771 230.9675 231.3587 231.7323 231.7865 232.1314 232.3010 233.2159 233.4002 233.4653 233.6236 233.8039 233.8376 233.8626 233.9879 234.1467 234.2178 234.9258 235.0145 235.1356 235.3639 235.5992 235.6806 235.8576 236.0846 236.9902 237.4098 237.9001 237.9229 238.2910 238.6265 238.9241 239.1227 239.4312 240.0971 240.1843 240.3287 240.5578 241.4957 241.5340 241.7639 241.9619 242.1500 242.8411 243.6894 243.7738 244.1524 244.4012 244.6219 244.9746 245.1326 245.1679 245.2616 245.8017 248.2525 249.1647 249.2362 249.3529 249.5907 249.7123 249.8786 249.9436 250.7529 250.8934 251.1870 251.4169 251.5997 251.8405 252.3579 253.0188 253.2267 253.8931 254.6823 254.8289 254.9889 257.9362 262.1524 262.3554 263.6882 264.2102 265.0923 265.5172 266.7913 267.1606 267.6117 267.6699 269.9619 270.1462 270.3009 271.0686 271.2189 272.0577 272.2388 272.3022 272.3890 274.4088 274.4453 274.5905 274.9476 275.3194 275.4851 275.8365 275.9565 279.3383 279.4134 281.3514 281.5369 281.9212 282.0446 283.2921 283.6610 283.7966 284.2058 286.4757 286.5523 288.8895 288.9055 289.0663 289.4290 290.4981 290.9173 295.5168 295.7139 299.7995 299.8911 301.3036 301.8343 302.1699 302.2544 305.1126 305.1567 310.6616 311.3840 313.9328 316.2309 325.7791 325.9197 326.8184 327.0626 332.3343 336.2096 336.9855 339.8361 343.7015 347.9262 349.5658 350.9059 351.5453 353.9698 354.3311 354.6396 358.4613 359.6910 366.6599 367.0323 377.3557 384.6297 387.3964 392.1133 709.5786 773.9526 774.8614 788.5214 789.2488 792.1815 792.6239 801.8986 802.5090 805.6943 805.9328 814.3584 814.6313 852.0714 853.7467 854.2814 855.4613 856.6660 856.7132 861.5729 1325.0561 2256.5067 4037.1193 4038.1065 4051.2559 4052.0652 4054.5686 4055.1087 4063.3918 4064.2195 4067.2820 4067.4878 4076.6117 4076.9701 6932.7786 7640.3197 43739.2133 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O Se C C C C C C C C C C C C H H H H H H H H H H -0.733543 0.650985 -0.005465 -0.079774 -0.090429 -0.102928 -0.098881 -0.077843 -0.008423 -0.075021 -0.092415 -0.102666 -0.094643 -0.083801 0.069619 0.096575 0.095452 0.102659 0.134092 0.062189 0.096627 0.093208 0.099803 0.144624 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O Se C C C C C C C C C C C C H H H H H H H H H H -0.353145 0.940437 -0.285895 0.020931 0.067817 0.073159 0.073719 0.046728 -0.284224 0.023049 0.067727 0.072474 0.072914 0.044196 -0.062319 -0.058926 -0.057661 -0.057437 -0.053074 -0.061498 -0.058951 -0.057927 -0.057672 -0.054423 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O Se C C C C C C C C C C C C H H H H H H H H H H 8.7335 33.3490 6.0055 6.0798 6.0904 6.1029 6.0989 6.0778 6.0084 6.0750 6.0924 6.1027 6.0946 6.0838 0.9304 0.9034 0.9045 0.8973 0.8659 0.9378 0.9034 0.9068 0.9002 0.8554 8.0000 34.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 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 1.0000 1.0000 -0.7335 0.6510 -0.0055 -0.0798 -0.0904 -0.1029 -0.0989 -0.0778 -0.0084 -0.0750 -0.0924 -0.1027 -0.0946 -0.0838 0.0696 0.0966 0.0955 0.1027 0.1341 0.0622 0.0966 0.0932 0.0998 0.1446 1.6798 3.4630 3.6248 3.7354 3.8063 3.8433 3.7929 3.7270 3.6157 3.7503 3.8145 3.8491 3.7947 3.7203 0.9975 0.9843 0.9852 0.9839 0.9947 0.9983 0.9831 0.9860 0.9845 0.9888 1.6798 3.4630 3.6248 3.7354 3.8063 3.8433 3.7929 3.7270 3.6157 3.7503 3.8145 3.8491 3.7947 3.7203 0.9975 0.9843 0.9852 0.9839 0.9947 0.9983 0.9831 0.9860 0.9845 0.9888 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 1.5556 0.9398 0.9470 1.2690 1.3001 1.3541 0.9833 1.3592 0.9791 1.3565 0.9816 1.3379 0.9824 0.9569 1.2628 1.2967 1.3650 0.9871 1.3570 0.9792 1.3641 0.9804 1.3362 0.9820 0.9551 0 1 1 2 1 8 2 3 2 7 3 4 3 14 4 5 4 15 5 6 5 16 6 7 6 17 7 18 8 9 8 13 9 10 9 19 10 11 10 20 11 12 11 21 12 13 12 22 13 23 -2939.127495223 -0.023888595 -2939.151383817712 -1.43528 1.46868 0.03339 -3.35957 2.06100 -1.29857 24.61584 -23.34470 1.27114 1.81747 4.61964