Orca 5.0.4 RELEASE 1 2 3 4 5 15s8p3d2f1g 20s14p4d2f1g 20s14p4d2f1g 15s8p3d2f1g 7s3p2d1f 7s4p3d2f1g 9s6p4d2f1g 9s6p4d2f1g 7s4p3d2f1g 4s3p2d1f 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O Si P C C P C C H H H H H H H H H H H H 1 2 3 4 4 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 154.075222 AuxInfo=1/0/N:4,5,3;7,8,6;1,2/E:2*(1,2);/CRV:2*3.2;1.1,2.1/rA:20nO1Si1P2CCP2CCHHHHHHHHHHHH/rB:s1;;s3;s3;;s6;s6;s4;s4;s4;s5;s5;s5;s7;s7;s7;s8;s8;s8;/rC:.3895,-2.2761,-.0585;.1275,-.7699,-.0077;-1.6279,.2273,-.966;-2.8637,-1.1511,-.9143;-2.1997,1.3286,.4206;1.4807,.7006,1.0008;1.63,1.9722,-.3514;3.0871,-.2127,.8527;-3.7867,-.8216,-1.3903;-2.4782,-1.9986,-1.4784;-3.0902,-1.4894,.0953;-3.0855,1.8696,.0888;-1.438,2.0714,.6557;-2.4491,.7914,1.3344;2.3367,2.7367,-.0292;1.9732,1.5679,-1.3024;.674,2.4685,-.5157;3.0122,-1.1575,1.3882;3.8766,.377,1.3176;3.3685,-.4281,-.1767; 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 530 RIJ-COSX (HFX calculated with COS-X)) on IntName C4H12OP2Si_sp_orca HFTyp RHF Charge 0 Mult 1 NEL 88 Dim 855 ENuc 632.3726070397 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 6.821e-05 Time for diagonalization 0.206 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.153 sec Total time needed 0.363 sec 8 14 15 6 6 15 6 6 1 1 1 1 1 1 1 1 1 1 1 1 154.075222 AuxInfo=1/0/N:4,5,3;7,8,6;1,2/E:2*(1,2);/CRV:2*3.2;1.1,2.1/rA:20nO1Si1P2CCP2CCHHHHHHHHHHHH/rB:s1;;s3;s3;;s6;s6;s4;s4;s4;s5;s5;s5;s7;s7;s7;s8;s8;s8;/rC:.3895,-2.2761,-.0585;.1275,-.7699,-.0077;-1.6279,.2273,-.966;-2.8637,-1.1511,-.9143;-2.1997,1.3286,.4206;1.4807,.7006,1.0008;1.63,1.9722,-.3514;3.0871,-.2127,.8527;-3.7867,-.8216,-1.3903;-2.4782,-1.9986,-1.4784;-3.0902,-1.4894,.0953;-3.0855,1.8695,.0888;-1.438,2.0714,.6557;-2.4491,.7914,1.3344;2.3367,2.7367,-.0292;1.9732,1.5679,-1.3024;.674,2.4685,-.5157;3.0122,-1.1575,1.3882;3.8766,.377,1.3176;3.3685,-.4281,-.1767; 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 8 154.075222 AuxInfo=1/0/N:4,5,3;7,8,6;1,2/E:2*(1,2);/CRV:2*3.2;1.1,2.1/rA:20nO1Si1P2CCP2CCHHHHHHHHHHHH/rB:s1;;s3;s3;;s6;s6;s4;s4;s4;s5;s5;s5;s7;s7;s7;s8;s8;s8;/rC:.3895,-2.2761,-.0585;.1275,-.7699,-.0077;-1.6279,.2273,-.966;-2.8637,-1.1511,-.9143;-2.1997,1.3286,.4206;1.4807,.7006,1.0008;1.63,1.9722,-.3514;3.0871,-.2127,.8527;-3.7867,-.8216,-1.3903;-2.4782,-1.9986,-1.4784;-3.0902,-1.4894,.0953;-3.0855,1.8696,.0888;-1.438,2.0714,.6557;-2.4491,.7914,1.3344;2.3367,2.7367,-.0292;1.9732,1.5679,-1.3024;.674,2.4685,-.5157;3.0122,-1.1575,1.3882;3.8766,.377,1.3176;3.3685,-.4281,-.1767; -1205.64670567 632.37260704 -1838.01931271 -2921.84934688 1083.83003417 -2409.82882103 1204.18211536 2.00121625 44.000022059836 44.000022059836 88.000044119673 -30.697456777549 -1.737794545769 -32.435251323318 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 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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 -2145.3123 -2145.3092 -1844.1919 -542.7112 -295.0399 -295.0277 -294.7773 -294.7594 -193.9360 -193.9301 -158.2355 -139.4506 -139.4432 -139.4343 -139.4281 -139.4250 -139.4190 -109.5024 -109.2979 -109.2506 -29.9498 -25.1179 -24.9397 -23.4575 -23.3955 -19.3324 -18.4866 -15.3815 -14.8904 -14.8321 -14.5418 -14.1444 -13.9708 -13.9512 -13.8899 -13.5951 -11.9702 -11.8935 -11.3110 -11.2180 -10.6362 -9.8176 -8.6463 -7.9832 0.0937 1.1418 1.3852 2.0369 2.3131 2.4220 2.7378 2.7608 3.0684 3.1887 3.2339 3.5900 3.6831 3.8431 3.8637 4.2479 4.2581 4.3594 4.5875 4.6487 5.1454 5.1726 5.2708 5.3948 5.4562 5.7790 5.9847 6.3076 6.4645 6.6175 6.8816 7.1580 7.2020 7.3046 7.7996 7.8635 8.1969 8.3805 8.5632 8.9195 9.1363 9.4414 9.6022 9.7938 10.1505 10.2295 10.4454 10.4584 10.6029 10.9304 10.9819 11.3510 11.6399 11.7688 11.8643 11.8903 11.9260 12.5961 12.6514 12.8975 12.9114 13.1321 13.4371 13.5443 13.6590 14.2530 14.3337 14.6101 14.9394 14.9989 15.2586 15.7520 15.9960 16.0251 16.5656 16.9077 16.9496 17.5109 17.7926 17.8578 18.2995 18.3846 18.6606 18.8162 19.1219 19.1788 19.4175 19.7598 19.9743 20.0306 20.1672 20.2515 20.4180 20.5992 20.7723 20.8670 21.1850 21.7766 21.8615 21.8848 22.2419 22.4010 22.4350 22.6245 22.9022 23.1048 23.3618 23.4925 24.0633 24.1863 24.2719 24.6589 24.7816 24.8887 24.9889 25.2980 25.3600 25.4193 25.5813 25.8000 25.8619 26.0032 26.2947 26.4592 26.8028 26.9590 27.1301 27.1923 27.5570 27.5862 27.7945 28.0500 28.1595 28.3012 29.0781 29.1396 29.3728 29.4664 30.0752 30.1322 30.2992 31.1005 31.3414 31.4286 31.5239 31.7338 32.0111 32.2064 32.2574 32.3676 32.4599 32.6603 32.7729 33.1972 33.3408 33.6717 33.7279 34.0298 34.0761 34.6920 35.0195 35.2384 35.4279 35.6528 36.0080 36.2089 36.5648 36.6083 37.1092 37.9954 38.1626 38.2682 38.4141 38.5579 38.7882 39.5074 40.0450 40.2021 40.2293 40.6153 40.7796 41.0849 41.2396 41.5946 41.7679 41.8861 42.1041 42.2049 42.5245 42.7131 42.8253 43.2224 43.8904 43.9435 44.5518 44.6825 44.7338 45.1676 45.6256 45.7561 46.3758 46.8773 47.2777 47.5036 48.2358 48.7132 49.1848 49.4131 49.9637 50.3472 52.0255 52.6567 53.2775 53.3016 53.4682 53.5794 53.8392 54.3933 54.5897 54.6542 55.0465 55.1040 55.6614 55.7853 55.9600 56.0304 56.2723 56.6442 56.8877 57.1059 57.1397 57.3745 57.6409 57.7311 58.0236 58.0848 58.5603 58.8598 58.8797 59.1265 59.5703 59.6189 59.9840 60.3521 60.4707 60.6024 60.6838 60.8144 61.1702 61.4038 61.5018 61.7309 61.9708 62.2470 62.3261 62.4371 62.5988 62.7761 62.9799 63.3410 63.3772 63.6496 63.8015 64.1535 64.4720 64.6240 64.8368 65.0113 65.1838 65.2404 65.6657 65.8433 66.0630 66.5149 66.6686 66.8069 66.8970 67.2149 67.2864 67.6737 68.1058 68.1361 68.3734 68.5841 68.9065 69.2256 69.5051 69.5482 69.9666 70.3350 70.3878 70.7980 71.0509 71.2329 71.4188 71.6996 72.0255 72.2479 72.5467 73.2306 73.5268 73.7714 73.8562 74.3277 74.6545 74.9925 75.5067 75.7798 75.9215 76.1366 76.1797 76.2964 76.5408 77.0067 77.2251 77.5772 77.6339 77.8805 77.9430 78.2650 78.6685 79.0304 79.2782 79.3125 79.5104 79.7594 79.9251 80.4265 80.5440 81.0424 81.0972 81.3425 81.6761 81.9725 82.1859 82.4307 82.8538 83.0471 83.2214 83.4451 83.7268 83.8449 83.8984 83.9635 84.3072 84.3672 84.7220 84.9358 85.0448 85.9489 86.0849 86.3685 86.6406 86.7728 87.0777 87.2261 87.5205 87.7631 88.1424 88.2919 88.5488 89.1466 89.3331 89.5475 90.2281 90.5357 90.8412 91.4774 92.2822 92.6489 93.0131 93.4235 93.5361 94.0268 94.1591 94.2287 94.3333 94.5239 95.1716 95.3258 95.4784 95.8768 96.0608 96.1108 96.5113 96.5658 96.7687 97.4828 97.7987 97.8146 98.0686 98.1228 98.7421 98.8831 98.9353 99.1561 99.5997 99.7872 100.4438 100.7050 100.9041 101.1551 101.4281 102.0289 102.1323 102.7142 103.8991 104.4781 105.1486 105.7301 105.8700 105.9816 106.3520 107.0243 107.1758 107.3197 107.7802 108.3655 108.5155 108.7100 109.0458 109.1769 109.4755 110.2384 110.5558 110.8000 110.8716 111.1065 111.3696 111.5390 111.7919 112.1334 112.1952 113.1360 113.6637 114.1727 115.1510 117.7825 118.7964 119.4497 120.2277 120.3169 120.5287 120.6623 121.3566 121.5047 122.5998 122.8760 124.7790 125.3466 126.2638 128.9884 130.0296 131.8995 132.1716 133.0881 133.2483 133.6235 137.3683 138.4251 147.2932 148.4576 148.7858 148.9427 149.1500 150.3074 150.4188 150.5856 150.7981 152.2354 152.7753 153.0892 153.2717 153.8312 156.8539 156.9647 158.4855 159.3126 159.6705 159.7683 160.6064 161.3550 161.7131 161.9442 162.6416 162.8536 163.0755 163.1210 163.2181 163.3243 163.3962 163.7425 163.9388 164.4587 164.5254 164.7544 164.8540 165.0115 165.2618 165.5689 165.7143 165.8203 165.9092 165.9814 166.3522 166.6477 166.8753 166.9126 166.9879 167.6808 167.8230 167.9248 168.1448 168.6755 169.0877 169.3770 170.0764 170.1159 170.4906 170.6799 170.9702 171.0341 171.9381 172.4746 172.5384 172.6059 173.2060 173.8378 174.0898 174.3255 174.6768 175.4689 175.5572 175.9459 176.3952 176.5274 176.7326 177.4179 178.0879 178.5237 178.5726 178.8192 179.0515 179.1441 179.1975 179.2348 179.5653 179.6412 181.6748 181.8291 182.5720 182.9802 183.3192 183.4164 183.8294 184.2002 184.5560 184.8109 184.9490 185.1265 185.4054 185.6051 185.7636 186.1384 188.1338 188.5184 189.9250 189.9521 190.4215 190.8540 191.0971 191.1422 191.7444 192.3032 195.1440 195.2283 195.7854 195.9070 196.4447 196.4701 196.5613 196.5748 199.2398 199.4497 199.6868 199.7241 203.6621 203.7689 204.6194 204.8323 205.1750 205.3368 206.3430 206.6312 206.8019 206.8166 207.0321 207.5015 207.6965 208.1122 208.2158 208.3290 208.4575 209.0252 209.4084 209.4449 210.0365 210.2224 210.5322 211.4679 211.5672 211.9626 212.2842 212.5663 212.6331 212.7611 213.3139 213.8590 214.0451 214.2403 214.5602 215.0072 215.1326 216.0676 216.2503 216.3303 216.3892 216.5670 216.5872 216.6578 216.7385 216.8644 217.1641 217.4069 217.9360 218.0464 218.0719 218.5839 218.9992 219.3876 219.7025 219.9380 220.2285 220.7509 221.0640 223.7559 224.1803 224.5575 224.7150 228.8822 229.1405 229.8331 230.4062 231.6802 231.7067 231.9814 232.0982 232.2821 232.3938 232.5114 232.5816 232.9762 232.9810 233.1924 233.3701 233.4316 233.5838 233.7626 233.8165 233.9173 233.9700 234.1425 234.2685 234.4205 234.7058 234.7947 235.0332 235.1427 235.3014 235.4107 235.6224 235.7051 235.8225 236.0522 237.2521 237.3829 238.0822 238.5276 239.1992 241.7479 242.1278 242.1656 242.3285 246.6588 246.7246 246.8390 246.8706 246.9609 247.1017 247.1394 247.4040 247.4914 247.6011 247.8619 247.9593 248.3777 248.4116 248.7137 248.7948 249.0362 249.2361 250.2191 250.3806 251.2405 251.2417 252.1217 252.1454 255.1047 255.3089 258.3172 258.6436 261.3355 270.3324 270.4114 270.5762 271.0141 272.1099 272.3133 272.6135 272.6445 273.9054 274.1551 274.1729 274.6388 274.7874 274.8677 274.9748 275.2529 275.2691 275.5431 275.7319 276.2618 280.2782 280.6395 280.8224 280.8950 285.1005 285.1948 285.8533 285.8814 286.1573 286.2917 288.0561 288.1534 292.1693 292.7324 294.7050 294.7279 310.1261 310.4924 316.4976 317.1884 320.4021 327.7874 328.4626 328.8190 329.2768 329.5288 329.6700 331.2331 333.5107 334.0342 334.2754 335.0039 340.9628 342.5700 347.7192 350.6661 352.0526 354.5312 363.0078 363.2862 364.5199 364.7584 367.4265 390.1754 465.0467 507.5850 508.2773 514.7785 516.0868 521.6007 522.3845 580.1888 580.6710 803.0743 803.4439 803.6863 803.8546 1327.7778 1602.3610 1958.1621 1958.6676 4065.9589 4066.1995 4066.5353 4066.7559 6936.1945 8664.7582 10472.5213 10473.3456 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O Si P C C P C C H H H H H H H H H H H H -0.635736 0.658072 0.003080 -0.254394 -0.257056 0.003724 -0.259234 -0.257142 0.080186 0.109408 0.068317 0.086041 0.075945 0.078555 0.084706 0.079338 0.077344 0.110505 0.080265 0.068077 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O Si P C C P C C H H H H H H H H H H H H -0.000344 -0.363478 0.476783 0.098418 0.088534 0.474295 0.087340 0.098181 -0.084133 -0.069408 -0.079923 -0.081219 -0.082811 -0.082164 -0.081172 -0.082240 -0.083039 -0.069742 -0.084352 -0.079526 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O Si P C C P C C H H H H H H H H H H H H 8.6357 13.3419 14.9969 6.2544 6.2571 14.9963 6.2592 6.2571 0.9198 0.8906 0.9317 0.9140 0.9241 0.9214 0.9153 0.9207 0.9227 0.8895 0.9197 0.9319 8.0000 14.0000 15.0000 6.0000 6.0000 15.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.6357 0.6581 0.0031 -0.2544 -0.2571 0.0037 -0.2592 -0.2571 0.0802 0.1094 0.0683 0.0860 0.0759 0.0786 0.0847 0.0793 0.0773 0.1105 0.0803 0.0681 2.0509 4.1320 3.0567 3.8770 3.8778 3.0520 3.8760 3.8796 0.9962 0.9997 0.9937 0.9963 1.0052 0.9916 0.9961 0.9910 1.0057 0.9987 0.9964 0.9944 2.0509 4.1320 3.0567 3.8770 3.8778 3.0520 3.8760 3.8796 0.9962 0.9997 0.9937 0.9963 1.0052 0.9916 0.9961 0.9910 1.0057 0.9987 0.9964 0.9944 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 2.0231 1.0127 1.0078 0.9726 0.9544 0.9648 0.9598 0.9621 0.9642 0.9670 0.9652 0.9527 0.9738 0.9634 0.9647 0.9682 0.9597 0.9652 0.9631 0 1 1 2 1 5 2 3 2 4 3 8 3 9 3 10 4 11 4 12 4 13 5 6 5 7 6 14 6 15 6 16 7 17 7 18 7 19 -1206.377909520 -0.021117756 -1206.399027275419 -0.88922 0.58737 -0.30185 4.79812 -3.17631 1.62181 -0.04346 0.08613 0.04267 1.65021 4.19451