Orca 5.0.3 RELEASE 1 2 3 15s8p3d2f1g 15s8p3d2f1g 7s3p2d1f 7s4p3d2f1g 7s4p3d2f1g 4s3p2d1f 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 C C C C O C O O H H H H H H H H 1 1 1 1 2 1 2 2 3 3 3 3 3 3 3 3 108.05169999999998 AuxInfo=1/0/N:1,6,3,2,4,8,7,5/CRV:4.3,5.3,6.1,7.1/rA:16CC3CC3OCO1O1HHHHHHHH/rB:s1;s2;s3;s4;s5;s4;s2;s1;s1;s1;s3;s3;s6;s6;s6;/rC:;;;;;;;;;;;;;;;; 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 480 RIJ-COSX (HFX calculated with COS-X)) on IntName //w0/tmp/slurm_dn062772.37606275/37606275/Me-3-oxobutanoate HFTyp RHF Charge 0 Mult 1 NEL 62 Dim 696 ENuc 379.2274224005 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 4.087e-05 Time for diagonalization 0.097 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.052 sec Total time needed 0.153 sec 6 6 6 6 8 6 8 8 1 1 1 1 1 1 1 1 108.05169999999998 AuxInfo=1/0/N:1,6,3,2,4,8,7,5/CRV:4.3,5.3,6.1,7.1/rA:16CC3CC3OCO1O1HHHHHHHH/rB:s1;s2;s3;s4;s5;s4;s2;s1;s1;s1;s3;s3;s6;s6;s6;/rC:;;;;;;;;;;;;;;;; 0 1 SP DSD-BLYP D3BJ def2-QZVPP def2-QZVPP/C def2/J TightSCF keepdens output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 3000 %pal nprocs 16 108.05169999999998 AuxInfo=1/0/N:1,6,3,2,4,8,7,5/CRV:4.3,5.3,6.1,7.1/rA:16CC3CC3OCO1O1HHHHHHHH/rB:s1;s2;s3;s4;s5;s4;s2;s1;s1;s1;s3;s3;s6;s6;s6;/rC:;;;;;;;;;;;;;;;; -419.97456800 379.22742240 -799.20199040 -1325.00478124 525.80279084 -838.90271284 418.92814485 2.00249786 31.000001965996 31.000001965996 62.000003931993 -16.646590286118 -1.149122685011 -17.795712971129 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 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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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -545.8287 -544.5566 -544.1969 -298.5792 -297.7313 -296.0574 -295.4351 -295.0214 -36.4207 -34.7716 -33.7193 -26.5538 -24.9743 -23.5951 -19.5715 -18.6286 -17.2425 -16.8929 -16.7809 -15.8747 -15.6439 -15.2609 -14.3772 -13.9143 -13.8009 -13.1432 -12.7357 -12.4219 -11.0985 -10.7324 -10.0109 1.5761 1.7506 2.2298 2.5721 2.8072 3.0899 3.3450 3.6114 3.7342 3.9458 4.1053 4.2827 4.6515 5.0199 5.1078 5.5030 5.6389 5.8535 6.6165 6.8211 7.3242 7.8401 8.2536 8.6952 8.8986 9.0985 9.3120 9.6989 10.0251 10.1898 10.3182 10.5426 10.6410 10.8222 11.0609 11.2277 11.4241 11.7099 11.8585 12.1787 12.6139 13.0930 13.4728 13.6983 13.9689 14.0912 14.5418 14.8263 14.9758 15.4482 15.6704 16.0550 16.3532 17.1521 17.4101 17.7383 18.4220 18.6882 18.9912 19.2778 19.5164 19.7346 20.0411 20.1365 20.4894 21.0498 21.1610 21.4369 21.9180 22.2770 22.5927 22.7582 23.0278 23.5270 23.6450 23.9980 24.2005 24.4210 24.6818 24.9373 25.0878 25.2819 25.5479 25.8655 26.1845 26.5928 26.8418 27.0014 27.3211 27.7879 28.0583 28.4181 28.5565 28.6275 29.1136 29.3701 29.7344 30.1823 30.5794 30.6933 30.8283 31.1497 31.4137 31.4752 32.0477 32.2961 32.5758 32.8763 33.6036 33.9687 34.5369 34.7848 35.7765 35.9239 36.9660 37.3930 38.1738 38.7132 39.1524 39.6353 39.9082 40.1543 40.4268 40.6014 40.6841 41.7455 42.1917 42.3493 43.0656 43.4834 43.6370 44.0022 44.2979 44.8435 45.2092 45.7168 46.8106 47.0011 47.7007 48.3019 48.7643 49.0811 50.3131 50.6840 51.3179 51.6184 52.0707 52.1210 52.6091 52.8827 52.9495 53.0900 53.3786 53.6987 54.0757 54.7534 55.2216 55.2424 55.5730 55.8824 56.3232 56.6775 56.9288 57.2784 57.4386 58.0636 58.3648 58.6623 58.7255 58.8838 59.4040 59.4412 59.9026 60.0829 60.1549 60.4569 60.8171 61.2590 61.9013 62.0277 62.3628 62.5390 63.1355 63.1995 63.4908 63.7242 63.8371 64.4395 64.9599 65.2661 65.4870 65.9943 66.1777 66.8114 67.1905 67.2587 67.8040 68.1617 68.3086 68.7789 69.5934 69.8554 70.0436 70.2228 70.8242 71.4292 71.4780 71.7125 72.2311 72.4610 72.8210 73.2875 73.7788 74.3242 74.6161 75.1893 75.4703 75.8670 76.8240 76.9478 77.0971 77.5853 78.0251 78.4205 78.7852 78.9269 79.6761 80.1504 80.4705 80.8815 81.1509 81.5796 82.1987 82.4274 82.5783 82.8140 82.8694 83.1856 83.4852 83.7996 84.6960 85.3210 85.4957 85.9852 86.1240 86.3577 86.9133 87.1692 88.1545 88.8713 89.5377 90.3832 90.9122 91.2625 91.8229 92.2795 92.5728 93.2119 93.4699 93.9230 94.1395 94.7697 95.3138 95.7012 95.8572 96.4598 96.5681 97.3043 97.8022 98.4293 99.7698 99.9821 100.1969 101.0844 101.2657 101.7531 102.0507 102.7362 103.5359 103.7893 104.6935 105.4105 105.5436 106.4022 106.9421 108.1938 108.2747 109.2255 109.5991 109.9329 109.9986 110.1492 110.5867 111.1873 111.6590 112.2875 113.0855 113.6280 115.1128 115.9587 116.5547 116.6700 117.3141 118.0567 118.7424 119.5794 119.9208 120.9004 121.1345 121.2833 121.3209 122.8832 123.7846 124.0157 124.9553 125.1017 126.0042 126.2124 127.8435 128.6873 129.2514 130.5383 131.0225 131.9023 132.5639 133.5763 134.4368 135.7472 136.9061 137.6331 138.0657 140.0075 140.4908 141.0022 141.7431 142.6245 143.5303 144.7934 145.2274 146.9663 147.0130 148.5358 149.0724 149.3858 149.9382 150.9159 151.5639 152.1598 152.3165 152.6704 153.6924 153.8976 154.3299 154.9265 155.3028 156.5308 156.7310 157.1890 158.0378 158.4174 159.0821 160.1192 160.8003 161.7177 161.9388 162.1805 162.3523 162.9003 163.2399 163.7565 163.8836 164.2660 164.8477 165.0443 165.1421 165.5616 166.0660 166.3902 166.6302 166.7421 167.7508 168.1160 168.8879 169.2907 169.8062 170.0613 170.3353 170.6814 170.9901 171.5653 172.1543 172.1580 172.3355 172.9267 173.2973 173.5235 174.2805 174.6721 175.0061 175.3356 175.4020 175.4417 175.9032 176.0879 176.2890 177.0288 177.6214 177.8569 178.6126 178.8715 179.1800 179.4092 179.8725 180.0372 180.4597 181.2360 181.5229 181.9184 182.9579 183.6449 183.9884 184.1907 184.6688 185.3838 185.9956 186.5224 186.6508 187.4207 188.3463 188.7073 188.8354 189.4407 189.6269 190.2799 190.9987 191.6084 191.8374 192.1757 192.7661 193.4998 194.1253 194.9212 195.2276 196.1938 196.7780 198.0596 198.5053 199.7196 200.0252 201.2943 201.5961 202.4355 202.7106 203.9977 205.5249 205.8630 206.1933 206.6907 207.1389 207.2393 207.4837 208.0921 208.2485 208.5351 209.4249 209.9588 210.7743 211.2004 211.4839 212.3943 212.9693 213.2283 213.7164 213.8257 214.0868 214.5608 214.7211 215.1986 215.3977 215.6709 215.9360 216.6186 217.1347 217.5974 217.7263 218.2797 218.6637 219.2552 219.9274 220.1646 220.6833 221.2132 221.6615 222.0992 222.6377 223.5013 224.3716 224.6349 226.2559 226.6713 227.8858 228.6843 229.1931 231.2907 231.7136 231.8544 232.7433 232.8391 233.0340 233.2876 233.3439 233.7768 234.0221 234.4819 234.6684 235.0129 235.3403 235.9320 236.3167 236.7549 237.2660 237.6710 238.1203 238.7965 239.6357 239.8335 240.7181 242.0578 242.6081 243.4462 243.8379 244.5960 245.7285 246.7831 247.9647 248.2900 248.6612 248.8355 249.1346 249.3096 249.7865 249.8737 249.9738 250.1559 250.4355 250.7935 251.1099 251.6277 252.6155 253.3796 253.9439 255.8734 256.3574 258.0018 258.7176 258.9882 260.4812 263.0434 264.6719 265.5906 268.5588 269.0402 270.0145 270.4848 271.3339 271.7382 272.4274 273.5492 273.7336 273.9110 274.4576 275.2727 275.3020 277.1049 277.3608 277.5554 278.2192 278.7785 279.0867 279.7717 280.3326 281.2392 281.8663 282.4870 283.3250 285.3182 285.5969 286.3346 287.4897 288.3730 289.2867 291.1458 291.7883 292.1167 292.6484 293.5569 293.7538 296.1376 300.1001 303.5212 307.6643 308.8609 309.9158 310.3120 311.6346 312.0424 318.9727 320.1029 322.0196 322.7504 322.8923 324.6469 326.6635 327.1955 330.4425 330.8242 332.0449 332.7643 332.9015 333.6853 335.1811 336.6363 337.5586 338.6278 340.5296 341.5683 342.6433 342.8635 344.8500 345.9266 346.6517 350.1122 351.6229 356.6030 357.0542 362.0690 368.4590 368.8654 370.2805 370.9803 377.5626 378.2646 382.6172 386.3627 396.4675 396.7514 406.8729 408.5762 410.2208 787.7941 789.7287 802.0202 804.2008 806.8781 1332.3732 1333.3454 1337.7876 4049.5553 4051.5045 4064.3893 4067.7830 4069.9617 6941.8353 6942.9104 6947.8452 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 C C C C O C O O H H H H H H H H -0.164919 0.220467 -0.050498 0.419028 -0.404070 0.044072 -0.425431 -0.378619 0.112939 0.074555 0.079131 0.091734 0.111981 0.099055 0.083059 0.087516 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 C C C C O C O O H H H H H H H H 0.247073 -0.468419 0.106849 -0.767270 0.522409 0.079103 0.327062 0.360391 -0.050829 -0.051692 -0.048763 -0.031497 -0.028322 -0.060863 -0.070310 -0.064922 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 C C C C O C O O H H H H H H H H 6.1649 5.7795 6.0505 5.5810 8.4041 5.9559 8.4254 8.3786 0.8871 0.9254 0.9209 0.9083 0.8880 0.9009 0.9169 0.9125 6.0000 6.0000 6.0000 6.0000 8.0000 6.0000 8.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.1649 0.2205 -0.0505 0.4190 -0.4041 0.0441 -0.4254 -0.3786 0.1129 0.0746 0.0791 0.0917 0.1120 0.0991 0.0831 0.0875 3.8222 3.9770 3.7352 4.1003 2.0180 3.7924 2.0685 2.0765 1.0008 0.9899 0.9876 0.9825 0.9855 0.9953 0.9828 0.9900 3.8222 3.9770 3.7352 4.1003 2.0180 3.7924 2.0685 2.0765 1.0008 0.9899 0.9876 0.9825 0.9855 0.9953 0.9828 0.9900 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.9671 0.9736 0.9584 0.9512 0.9155 2.0413 0.9552 0.9383 0.9442 1.1546 1.9708 0.8338 0.9802 0.9785 0.9778 0 1 0 8 0 9 0 10 1 2 1 7 2 3 2 11 2 12 3 4 3 6 4 5 5 13 5 14 5 15 -420.773081538 -0.007475279 -420.780556817301 -2.76566 2.02107 -0.74459 -1.71409 1.49786 -0.21623 -3.32719 2.08943 -1.23776 1.46056 3.71244