Orca 5.0.4 RELEASE 1 2 3 4 5 24s20p10d4f1g 20s14p4d2f1g 15s8p3d2f1g 15s8p3d2f1g 7s3p2d1f 11s7p4d4f1g 9s6p4d2f1g 7s4p3d2f1g 7s4p3d2f1g 4s3p2d1f 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Se P C C C C O H H H H H H H H H H H 1 2 3 3 3 3 4 5 5 5 5 5 5 5 5 5 5 5 173.97596099999996 AuxInfo=1/0/N:4,6,3,5,7,2,1/E:(1,2)(3,4)/CRV:5.1,7.3/rA:18nSe3PCCCCO1HHHHHHHHHHH/rB:s1;s2;s3;s2;s5;s1;s1;s3;s3;s4;s4;s4;s5;s5;s6;s6;s6;/rC:-.3603,1.0714,-.3997;.3172,-1.1742,-.4015;1.7249,-.975,.787;3.0271,-.5777,.1058;-1.0028,-1.7193,.7869;-2.3606,-1.8934,.1189;-.1561,1.6009,1.1371;.885,1.4154,-1.1526;1.4478,-.2549,1.5619;1.8407,-1.9444,1.2802;3.318,-1.2958,-.661;2.9577,.4026,-.367;3.8367,-.5205,.8332;-1.0583,-1.022,1.6272;-.6643,-2.6747,1.1971;-3.0953,-2.268,.8313;-2.3109,-2.5986,-.7106;-2.749,-.9527,-.274; 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 475 RIJ-COSX (HFX calculated with COS-X)) on IntName C4H11OPSe_sp_orca HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 774 ENuc 680.9195495480 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 5.592e-05 Time for diagonalization 0.165 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.123 sec Total time needed 0.291 sec 34 15 6 6 6 6 8 1 1 1 1 1 1 1 1 1 1 1 173.97596099999996 AuxInfo=1/0/N:4,6,3,5,7,2,1/E:(1,2)(3,4)/CRV:5.1,7.3/rA:18nSe3PCCCCO1HHHHHHHHHHH/rB:s1;s2;s3;s2;s5;s1;s1;s3;s3;s4;s4;s4;s5;s5;s6;s6;s6;/rC:-.3603,1.0714,-.3997;.3172,-1.1742,-.4015;1.7249,-.975,.787;3.0271,-.5777,.1058;-1.0028,-1.7193,.7869;-2.3606,-1.8934,.1189;-.1561,1.6009,1.1371;.885,1.4154,-1.1526;1.4478,-.2549,1.5619;1.8407,-1.9444,1.2802;3.318,-1.2958,-.661;2.9577,.4026,-.367;3.8367,-.5205,.8332;-1.0583,-1.022,1.6272;-.6643,-2.6747,1.1971;-3.0953,-2.268,.8313;-2.3109,-2.5986,-.7106;-2.749,-.9527,-.274; 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 8 173.97596099999996 AuxInfo=1/0/N:4,6,3,5,7,2,1/E:(1,2)(3,4)/CRV:5.1,7.3/rA:18nSe3PCCCCO1HHHHHHHHHHH/rB:s1;s2;s3;s2;s5;s1;s1;s3;s3;s4;s4;s4;s5;s5;s6;s6;s6;/rC:-.3603,1.0714,-.3997;.3172,-1.1742,-.4015;1.7249,-.975,.787;3.0271,-.5777,.1058;-1.0028,-1.7193,.7869;-2.3606,-1.8934,.1189;-.1561,1.6009,1.1371;.885,1.4154,-1.1526;1.4478,-.2549,1.5619;1.8407,-1.9444,1.2802;3.318,-1.2958,-.661;2.9577,.4026,-.367;3.8367,-.5205,.8332;-1.0583,-1.022,1.6272;-.6643,-2.6747,1.1971;-3.0953,-2.268,.8313;-2.3109,-2.5986,-.7106;-2.749,-.9527,-.274; -2975.43303081 680.91954955 -3656.35258036 -5487.63016974 1831.27758938 -5948.35490673 2972.92187592 2.00084468 46.000029325477 46.000029325477 92.000058650953 -43.777320654977 -1.982210759462 -45.759531414439 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 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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 -12469.5722 -2145.7994 -1624.8895 -1455.5078 -1455.4796 -1455.4715 -543.1330 -294.9871 -294.8683 -294.6306 -294.5658 -232.7525 -194.3776 -173.2440 -173.2235 -173.1441 -139.8686 -139.8603 -139.8600 -67.9821 -67.9585 -67.8710 -67.8287 -67.8066 -31.3770 -26.2701 -25.4805 -22.9390 -21.7922 -20.6663 -17.9758 -15.7864 -15.3742 -15.0407 -14.1312 -13.9494 -13.5048 -13.0098 -12.7344 -12.3584 -12.2544 -11.8168 -10.9342 -9.7918 -9.2775 -8.3559 0.8975 1.4279 1.6582 1.8771 2.3384 2.6809 2.9960 3.0244 3.4172 3.6169 3.8551 4.0912 4.1499 4.3401 4.5922 4.7958 5.0811 5.1977 5.5594 5.6670 5.9083 6.4345 6.5765 6.8343 6.8710 7.0724 7.2593 7.5546 7.7548 8.1422 8.8232 8.9829 9.4359 9.5008 9.7734 9.9700 10.0882 10.1235 10.4464 10.6671 10.8042 10.8778 11.0758 11.3081 11.4657 11.5337 12.0302 12.0610 12.1958 12.6232 13.1875 13.4456 13.5844 13.8265 14.1780 14.6073 14.8936 15.3987 15.8828 16.1762 16.8347 16.9587 16.9658 17.2192 17.6432 17.8531 18.1314 18.4723 18.6122 18.7734 19.0360 19.1902 19.4803 19.9433 20.1393 20.2493 20.8017 21.0153 21.3159 21.4188 21.7559 22.0989 22.6748 22.9844 23.1206 23.2648 23.5772 23.8863 23.9776 24.3507 24.4740 24.6800 24.8706 25.0114 25.0291 25.5618 25.6639 25.9489 26.1755 26.2442 26.6834 26.8023 26.9874 27.1861 27.4065 27.7547 28.1157 28.2675 28.5271 29.0068 29.1488 29.5786 29.7068 29.9384 30.3088 30.4744 30.8005 30.9930 31.2413 31.7007 31.8673 32.1843 32.5085 32.6914 33.0466 33.4032 33.4865 33.7603 34.0822 34.1527 34.5552 34.7541 35.2129 35.5744 35.7260 35.9052 36.0684 36.8304 37.3599 37.6543 37.9490 38.3022 38.5739 38.7992 39.2911 39.5338 40.0637 40.2751 40.5290 41.1244 41.4841 41.5290 41.7396 42.2298 42.3442 42.5139 42.8446 43.2229 43.4777 44.0687 44.4612 44.5089 44.8101 45.0251 45.2332 45.7705 46.3198 46.4393 46.8801 47.1927 47.7616 48.1138 48.4392 48.7729 49.2325 49.8059 50.2689 51.8465 52.5868 53.0656 53.2561 53.4785 54.1788 54.3521 54.5977 54.7712 55.1309 55.6364 56.9464 57.0961 57.3757 57.6639 57.7302 58.0730 58.3521 58.8112 59.0804 59.2105 59.5736 60.1031 60.2719 60.5799 60.6304 60.8355 60.8878 61.1960 61.4825 61.5919 61.7700 61.8951 62.0799 62.3562 62.4368 62.7974 62.9591 63.1660 63.4088 63.5612 64.1596 64.2082 64.3419 64.6526 64.8571 64.9967 65.4156 65.9732 66.2907 66.4039 66.5521 67.2116 67.3995 67.6103 67.6570 68.3857 68.5293 68.7143 69.1138 69.4130 69.5701 69.8952 70.1445 70.6050 70.8080 71.5384 72.0520 72.3545 72.4960 72.5957 72.9633 73.0614 73.3497 73.6055 74.0971 74.6797 74.7078 75.1639 75.1799 75.5913 75.7222 76.2209 76.4046 76.5236 76.8642 77.1603 77.6075 77.8196 78.0107 78.4959 78.9893 79.2312 79.5490 80.0012 80.1544 80.4737 80.6222 81.1753 81.2739 81.4305 81.7025 82.3764 82.4722 82.7433 82.8435 82.9697 83.4494 83.5544 83.7097 84.0467 84.5383 84.8437 85.2896 85.6031 85.9486 86.2575 86.9850 87.3456 87.5911 87.7878 87.9773 88.6160 88.7024 88.8854 89.1558 89.5066 89.7125 90.2608 90.5767 91.3620 91.5702 91.7057 92.0388 92.1699 92.6173 92.9167 93.1821 93.7786 94.0109 94.0536 94.5813 94.9928 95.2885 95.4960 95.8343 96.4797 96.8585 97.3788 97.8719 98.0873 98.6073 99.0203 99.2192 99.6046 100.2649 100.6750 101.1863 101.5963 102.0502 102.4312 102.9782 104.1206 104.6264 104.8141 105.6355 106.0003 106.2994 106.4346 106.6944 107.0392 107.1512 108.0004 108.3426 108.7697 109.2804 110.1540 110.7006 110.7627 110.9842 111.1742 111.3033 111.5772 111.9161 112.0964 112.5321 112.8633 113.2582 114.1443 114.3108 114.4558 114.9456 116.1014 116.9845 117.4875 119.7094 120.3443 121.2393 121.5524 122.3402 123.0694 124.1892 124.6651 125.2538 127.2957 127.5386 128.7628 129.4015 132.7586 133.4031 134.9063 135.2934 136.7247 137.3522 140.6440 141.5555 142.9118 144.7655 145.4118 146.0344 146.2855 146.8202 148.0518 148.5424 149.3119 151.4186 152.0377 152.5766 152.6850 154.4012 155.2674 156.5099 156.7904 157.2072 157.6103 157.8013 158.7372 159.6950 161.9475 162.3360 162.3592 162.7871 162.9159 163.3481 163.5176 163.8134 164.1511 164.4443 164.6699 164.8120 164.9495 166.1474 166.2727 166.8019 166.8801 167.1307 167.2707 167.3365 167.5695 167.7939 167.8609 168.0796 168.9440 170.0917 170.3445 170.5933 171.1706 171.4957 171.6336 171.8476 173.1656 173.3205 173.4020 173.6448 173.9519 174.2200 174.9582 175.1655 175.5064 176.0544 176.2559 176.4742 176.5617 177.1801 177.4078 177.6977 178.5368 178.5629 178.8382 179.0744 179.3431 179.4206 180.4838 181.0328 181.3329 182.4208 182.7741 183.0412 183.2757 183.5236 183.8237 184.5037 184.7466 185.0429 185.8510 186.2042 186.4300 187.3659 187.8395 188.0049 188.2391 188.9974 189.2117 189.4215 189.6429 189.8716 190.1434 190.3099 191.5677 192.0636 192.2964 193.6940 193.8014 195.1467 195.7766 195.9219 196.7671 197.3724 199.3110 199.6308 200.2571 201.2818 202.0457 203.1559 203.8315 204.1000 204.8592 205.1326 205.7088 207.5404 207.7617 207.8947 208.2602 208.7786 209.0154 209.4374 209.4911 210.0031 210.5146 210.9179 211.2467 211.4676 211.7299 212.1268 212.5901 212.8839 213.1578 213.2062 213.5714 213.9311 214.1434 214.4107 215.2462 215.6198 215.9284 216.1183 216.2552 216.8713 217.1352 217.1750 217.7880 218.1122 218.4480 218.8674 219.1352 219.3448 219.9327 220.2675 220.3827 220.5772 221.5262 221.7579 222.4499 222.8901 223.3800 223.8412 224.9489 225.2713 226.1637 226.4456 227.0128 228.0586 228.4766 228.8064 230.2888 231.5181 232.0002 232.3659 232.5398 233.4646 233.6171 233.9142 233.9702 234.3394 234.4429 234.5386 234.9439 235.3170 235.3984 235.9155 236.0654 236.6115 236.7100 236.8769 237.2283 237.4413 237.9030 238.3306 238.6600 238.8062 239.0058 239.2077 239.4861 239.7404 239.8064 240.2839 240.3451 240.7948 241.8861 242.4016 243.3495 243.7798 244.8200 244.9859 245.9940 246.5551 246.7106 247.3649 247.9085 248.5594 248.6819 248.9356 249.7398 250.9609 251.1428 251.3383 251.3785 251.4361 251.6051 251.6467 251.8101 252.1656 252.4787 252.8253 252.9384 253.4829 254.0385 254.4536 254.7399 254.7651 255.9949 256.2474 263.2713 263.4279 263.7738 264.1969 266.4180 268.7937 269.7167 270.8935 271.5751 271.6873 271.8660 272.8969 273.0646 275.4500 275.6867 276.3752 276.4469 276.8815 277.2771 278.1924 279.4175 280.4284 280.8959 281.4558 281.6620 282.9699 284.6024 285.0601 287.8501 288.3008 289.2654 289.3555 290.9242 291.5881 295.5276 296.1488 309.7597 310.6924 313.5710 314.7083 325.5148 326.0714 329.9801 330.8563 331.6264 334.4674 335.4892 338.9105 339.7361 340.3922 342.5568 347.1052 347.5421 353.2388 358.2823 359.0419 368.8787 369.5686 374.9250 378.7370 380.1896 390.4017 507.3076 516.9495 524.2558 579.9035 701.8412 803.0191 803.8430 807.9375 808.2239 851.9725 852.7139 854.2295 854.2932 854.9942 857.5012 862.0253 1323.3050 1957.9720 2249.0133 4066.3165 4067.1573 4071.0772 4071.3979 6930.7755 7633.2112 10472.5435 43725.7161 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Se P C C C C O H H H H H H H H H H H 0.560378 0.160104 -0.160885 -0.167829 -0.181265 -0.160997 -0.715246 0.004711 0.109570 0.048143 0.065710 0.051577 0.060874 0.096115 0.051166 0.063288 0.067885 0.046700 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Se P C C C C O H H H H H H H H H H H 0.687995 0.373456 -0.066417 0.190143 -0.072853 0.188304 -0.412531 -0.207161 -0.071803 -0.070437 -0.066583 -0.069711 -0.063022 -0.069439 -0.070771 -0.063756 -0.065442 -0.069971 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Se P C C C C O H H H H H H H H H H H 33.4396 14.8399 6.1609 6.1678 6.1813 6.1610 8.7152 0.9953 0.8904 0.9519 0.9343 0.9484 0.9391 0.9039 0.9488 0.9367 0.9321 0.9533 34.0000 15.0000 6.0000 6.0000 6.0000 6.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5604 0.1601 -0.1609 -0.1678 -0.1813 -0.1610 -0.7152 0.0047 0.1096 0.0481 0.0657 0.0516 0.0609 0.0961 0.0512 0.0633 0.0679 0.0467 3.3872 3.0409 3.8290 3.9252 3.8339 3.9076 1.6596 0.9849 0.9913 1.0018 0.9954 0.9964 1.0008 0.9924 1.0044 0.9991 0.9981 1.0075 3.3872 3.0409 3.8290 3.9252 3.8339 3.9076 1.6596 0.9849 0.9913 1.0018 0.9954 0.9964 1.0008 0.9924 1.0044 0.9991 0.9981 1.0075 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.9293 1.5000 0.9225 0.9712 0.9616 0.9592 0.9425 0.9539 0.9769 0.9779 0.9806 0.9568 0.9456 0.9591 0.9794 0.9784 0.9777 0 1 0 6 0 7 1 2 1 4 2 3 2 8 2 9 3 10 3 11 3 12 4 5 4 13 4 14 5 15 5 16 5 17 -2976.295066896 -0.015519117 -2976.310586012761 7.55651 -7.35461 0.20190 -20.93896 19.87640 -1.06256 8.39556 -9.07684 -0.68128 1.27826 3.24908