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_dn062772.37606335/37606335/Me-3-oxobutanoate+2e_stat HFTyp RHF Charge -2 Mult 1 NEL 64 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 0.096 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.048 sec Total time needed 0.147 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:;;;;;;;;;;;;;;;; -2 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:;;;;;;;;;;;;;;;; -419.69218974 379.22742240 -798.91961214 -1341.81536451 542.89575237 -838.99999643 419.30780669 2.00091671 32.000812037766 32.000812037766 64.001624075531 -16.713848408627 -1.169930419905 -17.883778828532 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 -538.5455 -537.0802 -537.0458 -291.3291 -290.1704 -288.7958 -287.5410 -286.8386 -29.1881 -27.3037 -26.5723 -18.8828 -17.3053 -16.1317 -12.2161 -11.1454 -9.8009 -9.6107 -9.4883 -8.3499 -8.0443 -7.6722 -6.8923 -6.2786 -6.0120 -5.7364 -5.4799 -4.8639 -3.9366 -3.5357 -2.4764 5.9770 7.6113 8.7695 8.9227 9.3201 9.5647 9.7590 9.9030 10.1964 10.2171 10.4414 10.8758 11.2307 11.5685 11.8751 12.1067 12.3364 12.5370 13.2036 13.5963 13.8181 14.5448 14.9982 15.4874 15.7136 15.8620 16.1898 16.5610 16.8853 17.0037 17.3454 17.4814 17.6526 17.7902 17.8466 18.2536 18.4470 18.5177 18.8272 19.3641 19.4538 19.8757 20.6794 20.7028 20.8736 21.2301 21.5434 21.7544 22.0787 22.3198 22.7792 23.1536 23.5845 24.4720 24.4970 25.0149 25.4731 25.8611 26.2276 26.6954 26.7277 27.0051 27.2304 27.3880 27.9056 27.9992 28.5236 28.8139 29.2101 29.4900 29.7376 29.9375 30.4477 30.6168 30.9155 30.9680 31.4621 31.7257 31.8394 32.1844 32.2354 32.4327 32.7197 33.1917 33.5687 33.8564 34.1648 34.3849 34.6675 34.9254 35.4160 35.5975 35.7527 35.8852 36.3939 36.7208 36.9555 37.5960 37.7805 37.9715 38.1534 38.4803 38.7046 39.0002 39.4489 39.5290 39.8343 40.2607 40.9967 41.4333 41.9956 42.1010 43.2018 43.3753 44.3359 44.8361 45.7039 46.2072 46.5616 46.7030 47.1866 47.3446 47.5990 48.0886 48.2918 49.0781 49.3979 49.5869 50.2374 50.5905 50.7650 51.2855 51.6148 52.1571 52.4038 53.0627 54.2738 54.3085 54.9853 55.6971 56.0489 56.3254 57.6409 58.0862 58.7660 58.9866 59.4941 59.5380 60.0751 60.2692 60.4626 60.6553 60.7204 61.0708 61.5060 62.2040 62.6497 62.6674 62.9380 63.3898 63.8027 64.0944 64.4267 64.7516 64.8136 65.4434 65.8036 65.9830 66.2375 66.2739 66.8959 67.0311 67.3794 67.5355 67.7139 67.9764 68.3824 68.6380 69.4627 69.5109 69.8542 69.9977 70.6264 70.7084 70.9259 71.2044 71.4190 71.9963 72.3060 72.7056 72.9258 73.2237 73.6035 74.2845 74.5800 74.6791 75.2295 75.7013 75.8776 76.2509 77.0437 77.4111 77.4948 77.7051 78.1743 78.7748 78.9142 79.3147 79.7626 79.9946 80.1853 80.8887 81.3499 81.7525 81.9490 82.6056 83.0406 83.3093 84.3858 84.5122 84.6230 84.9377 85.7103 85.9351 86.3147 86.3928 87.0872 87.5121 88.0189 88.2923 88.6724 89.1124 89.4633 89.7970 90.0748 90.3185 90.5665 90.8598 91.1320 91.3576 92.3465 92.9431 93.0372 93.4348 93.4994 93.8560 94.1256 94.7815 95.8408 96.3979 96.9807 97.7712 98.2989 98.8779 99.4172 99.8912 100.0449 100.6816 100.9119 101.2562 101.6407 102.3841 102.8476 103.1930 103.3730 104.0249 104.1987 104.7473 105.2207 106.1746 107.1929 107.4859 107.8798 108.4489 108.7318 109.3477 109.6563 110.2368 111.0794 111.3247 112.0634 113.1513 113.2551 114.0313 114.4121 115.4263 115.8335 116.5233 117.1119 117.3907 117.5845 117.7603 118.5434 118.6164 119.0032 119.6025 120.5447 120.9123 122.4088 123.2591 123.9546 123.9834 124.6681 125.2727 126.2038 127.0117 127.3363 128.2896 128.4491 128.6630 128.9284 130.1327 131.0530 131.6324 132.4029 132.4305 133.3116 133.5608 135.1676 136.0714 136.7205 137.8654 138.3196 139.1622 139.8422 140.8581 142.0519 143.0634 144.0983 144.9572 145.3310 147.3566 147.9354 148.5819 149.1458 150.1758 150.9543 152.2894 152.8408 154.2714 154.5717 156.1213 156.4866 156.7721 157.3423 158.2851 158.7232 159.5725 159.7697 160.5317 161.0398 161.4164 161.9285 162.6830 163.0181 163.9975 164.2278 164.7966 165.4579 166.0922 166.5004 167.7277 168.2011 169.0406 169.5574 169.6092 169.8476 170.5215 170.7402 171.3935 171.4996 172.1288 172.4548 172.6498 172.8014 173.0752 173.6429 173.8855 174.3813 174.5387 175.4049 175.7051 176.4084 176.7692 177.3728 177.5326 177.9194 178.1970 178.5279 179.0826 179.4232 179.9152 180.1042 180.4412 180.9197 181.2551 181.7908 182.2613 182.5931 182.8373 182.8726 182.9789 183.4399 183.6103 183.7861 184.6984 185.2355 185.5546 186.1079 186.3751 186.5458 186.7513 187.4101 187.5898 187.8950 189.0422 189.2515 189.6224 190.3613 191.3741 191.6542 191.8211 192.3944 193.0023 193.3668 194.0421 194.3112 195.2731 195.6508 196.0577 196.5678 196.9877 197.2980 197.9697 198.5521 198.9408 199.4129 199.7379 200.3131 201.0605 201.5115 202.5506 202.8901 203.8815 204.5063 205.9082 206.1493 207.1164 207.5123 208.9326 209.3636 209.8735 210.4236 211.6992 213.0470 213.1181 213.9402 213.9731 214.6268 214.8815 215.2266 215.4071 215.9375 216.1187 217.1653 217.5643 218.5600 218.9187 219.1878 220.2575 220.4119 220.8305 221.0294 221.4799 221.7624 221.8966 222.2280 222.8508 222.9237 223.1892 223.2258 224.3959 224.8283 225.0316 225.3680 225.8849 226.4307 227.1110 227.6485 227.9357 228.1226 228.9654 229.3797 229.7446 230.1289 230.8707 232.1418 232.5471 233.9016 234.4609 235.5319 236.1511 236.8122 238.8171 239.0307 239.6684 239.9233 239.9885 240.4371 240.9803 240.9904 241.3900 241.9461 241.9934 242.1979 242.5307 242.9052 243.6968 243.9028 244.4976 245.2047 245.4896 245.9558 246.2305 247.4125 247.7686 248.4491 249.7528 250.5413 250.7601 251.0329 252.4281 252.9665 253.8970 255.3939 256.0204 256.1983 256.6202 256.7966 257.0089 257.2295 257.2438 257.3440 257.5449 257.9115 258.5539 258.8429 259.2723 260.3552 261.0809 261.6422 263.1880 263.6519 265.3087 265.9090 266.4474 268.1883 270.4133 272.0998 272.9824 275.8637 276.7214 277.3251 277.6660 279.3420 279.6353 279.8192 280.7880 281.3269 281.6364 281.9002 283.0218 283.2942 284.7553 284.8343 285.1697 285.7431 286.2647 286.6302 287.0169 288.0716 289.1017 289.4192 289.9945 290.8847 292.5369 292.8982 294.2544 294.7609 296.2338 297.0180 298.3642 299.0460 299.5125 299.9868 300.8036 301.7173 303.6228 307.2878 311.0103 314.8696 316.1493 317.0435 317.6155 319.0359 319.1987 326.1606 327.2989 329.4688 329.8928 330.3315 331.8103 334.2379 334.8562 337.6110 337.9938 339.3100 340.0623 340.3218 340.9125 342.9320 343.8985 345.0608 346.0636 347.7885 348.8725 349.9443 350.1414 352.0871 353.2205 353.9391 357.4030 358.8954 363.9101 364.3517 369.8497 376.0304 376.4351 377.8084 378.0901 384.7621 385.7698 389.8500 393.6130 403.7817 403.8857 414.3450 415.6798 417.5045 795.3526 797.0021 809.2872 812.0875 814.9629 1339.5481 1340.8177 1345.0117 4057.0795 4058.7779 4071.6759 4075.7697 4078.1103 6949.0130 6950.3884 6955.0698 -2.0000000 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 1.349220 -0.497069 0.461145 0.408876 -0.517831 0.978693 -0.501756 -0.333495 -0.092220 -0.670348 -0.667694 -0.526127 -0.396020 -0.418584 -0.136296 -0.440494 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 0.189483 -0.508680 0.087892 -0.800114 0.517451 0.017852 0.285047 0.311484 -0.202640 -0.326531 -0.352506 -0.265269 -0.206286 -0.240254 -0.245770 -0.261159 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 4.6508 6.4971 5.5389 5.5911 8.5178 5.0213 8.5018 8.3335 1.0922 1.6703 1.6677 1.5261 1.3960 1.4186 1.1363 1.4405 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 1.3492 -0.4971 0.4611 0.4089 -0.5178 0.9787 -0.5018 -0.3335 -0.0922 -0.6703 -0.6677 -0.5261 -0.3960 -0.4186 -0.1363 -0.4405 -3.0199 4.3875 1.9252 4.0570 2.2079 0.0736 2.0243 1.7406 1.0399 1.5904 1.5673 1.6761 1.5553 1.4521 1.2401 1.5430 -3.0199 4.3875 1.9252 4.0570 2.2079 0.0736 2.0243 1.7406 1.0399 1.5904 1.5673 1.6761 1.5553 1.4521 1.2401 1.5430 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.6414 0.9571 -0.2164 1.5597 0.1828 0.4297 -0.5986 -0.6600 -1.0965 -0.8242 -0.8032 -0.3755 -0.8668 0.4217 0.1089 -0.7780 1.8484 0.1843 0.6348 0.6296 0.5092 0.4407 0.3922 0.1881 0.4445 0.8623 0.5590 -0.4967 -0.4590 0.4387 0.4597 -0.2840 -0.1270 -0.3117 1.1950 -0.1052 1.9234 0.5829 0.1106 0.1045 0.1063 -0.1672 -0.7807 -0.7766 -0.6405 -0.4994 0.1700 0.6329 0.2077 0.1104 0.1284 0.1046 0.6233 0.5532 0.4297 0.4041 0.1858 0.4297 0.5646 0.4051 0.4057 0.1882 0.4300 0.3510 0.3415 0.1555 0.3550 0.2646 0.1176 0.2863 0.1002 0.2733 0.1048 0 1 0 2 0 4 0 5 0 7 0 8 0 9 0 10 0 11 0 12 0 13 0 14 0 15 1 2 1 4 1 5 1 7 1 8 1 9 1 10 1 11 1 12 1 13 1 14 1 15 2 3 2 5 2 9 2 10 2 11 2 12 2 13 2 14 2 15 3 4 3 5 3 6 4 5 4 9 4 10 5 7 5 8 5 9 5 10 5 11 5 12 5 13 5 14 5 15 8 9 8 10 8 11 9 10 9 11 9 12 9 13 9 14 9 15 10 11 10 12 10 13 10 14 10 15 11 12 11 13 11 14 11 15 12 13 12 14 12 15 13 14 13 15 14 15 -420.528663079 -0.007475279 -420.536138357728 -2.76566 4.55607 1.79042 -1.71409 2.35131 0.63722 -3.32719 4.59362 1.26642 2.28374 5.80480