Orca 5.0.4 RELEASE 1 2 3 4 5 15s8p3d2f1g 20s14p4d2f1g 15s8p3d2f1g 15s8p3d2f1g 7s3p2d1f 7s4p3d2f1g 9s6p4d2f1g 7s4p3d2f1g 7s4p3d2f1g 4s3p2d1f 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 N S F F N C C C C H H H H H H 1 2 3 3 1 4 4 4 4 5 5 5 5 5 5 146.1180064 AuxInfo=1/0/N:7,8,6,9,3,4,1,5,2/E:(1,2)(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3/rA:15nNSFFNC3C3C3C3HHHHHH/rB:s1;s2;s2;s2;s5;s6;s7;s5s8;s1;s1;s6;s7;s8;s9;/rC:-1.9509,-.8117,-.4907;-1.1004,.4685,.1485;-1.0008,1.0962,-1.4373;-1.1931,-.3421,1.6397;.5321,.0083,.0238;1.5128,.8064,-.5289;2.6999,.164,-.3675;2.4384,-1.0667,.296;1.1021,-1.134,.5391;-2.3664,-.601,-1.3847;-2.5671,-1.2497,.1759;1.2861,1.7514,-.9877;3.6568,.5317,-.6988;3.1577,-1.8235,.5626;.5178,-1.9015,1.0116; 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 509 RIJ-COSX (HFX calculated with COS-X)) on IntName C4F2H6N2S_sp_orca HFTyp RHF Charge 0 Mult 1 NEL 78 Dim 706 ENuc 594.9814183575 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 1.409e-05 Time for diagonalization 0.119 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.089 sec Total time needed 0.210 sec 7 16 9 9 7 6 6 6 6 1 1 1 1 1 1 146.1180064 AuxInfo=1/0/N:7,8,6,9,3,4,1,5,2/E:(1,2)(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3/rA:15nNSFFNC3C3C3C3HHHHHH/rB:s1;s2;s2;s2;s5;s6;s7;s5s8;s1;s1;s6;s7;s8;s9;/rC:-1.9509,-.8117,-.4907;-1.1004,.4685,.1485;-1.0008,1.0962,-1.4373;-1.1931,-.3421,1.6397;.5321,.0083,.0238;1.5128,.8064,-.5289;2.6999,.164,-.3675;2.4384,-1.0667,.296;1.1021,-1.134,.5391;-2.3664,-.601,-1.3847;-2.5671,-1.2497,.1759;1.2861,1.7514,-.9877;3.6568,.5317,-.6988;3.1577,-1.8235,.5626;.5178,-1.9015,1.0116; 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 8 146.1180064 AuxInfo=1/0/N:7,8,6,9,3,4,1,5,2/E:(1,2)(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3/rA:15nNSFFNC3C3C3C3HHHHHH/rB:s1;s2;s2;s2;s5;s6;s7;s5s8;s1;s1;s6;s7;s8;s9;/rC:-1.9509,-.8117,-.4907;-1.1004,.4685,.1485;-1.0008,1.0962,-1.4373;-1.1931,-.3421,1.6397;.5321,.0083,.0238;1.5128,.8064,-.5289;2.6999,.164,-.3675;2.4384,-1.0667,.296;1.1021,-1.134,.5391;-2.3664,-.601,-1.3847;-2.5671,-1.2497,.1759;1.2861,1.7514,-.9877;3.6568,.5317,-.6988;3.1577,-1.8235,.5626;.5178,-1.9015,1.0116; -861.99826278 594.98141836 -1456.97968114 -2369.40640027 912.42671913 -1722.56299631 860.56473353 2.00166580 39.000006622532 39.000006622532 78.000013245065 -25.291524567561 -1.544839080897 -26.836363648458 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 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611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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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 -2476.0607 -698.1428 -698.0300 -412.5046 -411.9061 -295.4920 -295.4614 -294.3786 -294.3538 -238.4279 -178.4178 -178.2562 -178.1364 -39.1756 -38.6101 -32.7855 -30.8374 -26.8462 -24.4870 -23.6668 -19.6054 -19.2533 -19.0231 -18.5422 -17.6445 -17.3455 -15.6539 -15.5464 -14.8064 -14.6839 -14.3434 -14.2078 -14.0455 -13.5163 -13.1263 -12.4722 -10.5342 -8.9225 -7.7273 1.4956 2.1214 2.3537 2.7406 2.8430 2.9835 3.1275 3.3594 3.6196 4.0396 4.3324 4.6103 5.0320 5.3343 5.6043 5.7966 6.2139 6.4110 6.7953 7.2771 7.3532 7.5704 7.9513 8.3015 8.7708 8.9754 9.1584 9.5443 9.6730 10.1268 10.3764 10.6257 10.8832 10.9361 11.1332 11.3438 11.4212 11.8609 11.8735 12.4117 12.4527 12.6715 12.8817 13.3020 13.8860 14.2601 14.4442 14.6231 14.8765 15.5457 15.6495 16.1296 16.4607 16.5617 16.7280 17.3278 17.6128 17.8312 18.2137 18.5670 18.8995 19.4017 19.4744 20.3721 20.4969 20.8898 21.2766 21.3559 21.7550 22.2959 22.4067 22.7117 23.0391 23.3377 23.6538 23.9808 24.0985 24.1697 24.6014 24.8069 24.9005 25.2993 25.8764 26.2118 26.3823 26.6044 26.7956 27.0907 27.2061 27.5866 28.2498 28.3343 28.6457 28.9812 29.0823 29.3819 29.5665 30.1047 30.2440 30.5954 31.1887 31.3596 31.8266 32.0353 32.2022 32.6882 32.8794 33.2671 33.6100 33.8315 34.4467 34.5786 34.7076 35.1596 35.7482 35.9180 36.5939 36.8851 37.2663 37.5757 38.1148 38.1765 38.9707 39.5584 39.9314 40.1083 40.7365 40.9944 41.6082 42.1408 42.3561 42.6775 43.8255 44.4282 44.6668 45.3827 45.8478 46.0525 46.1983 46.5988 46.9252 47.9332 48.3453 48.5975 48.6938 49.2755 49.5319 50.5011 50.5560 51.0105 51.8551 51.9610 52.2550 52.2775 52.8291 53.0499 53.2898 53.6357 53.8685 53.9863 54.5008 54.7209 54.9932 55.1227 55.4153 55.9559 56.0999 56.1917 56.6329 57.1060 58.0395 58.4401 58.8621 58.9010 59.2545 59.5144 60.2123 60.7930 61.0097 61.4606 61.8110 62.0259 62.1755 62.5380 62.6327 62.8109 63.4405 63.7032 64.7423 65.0258 65.4582 65.9331 66.5823 67.0892 67.3375 67.5853 67.8528 68.3128 68.4448 68.7245 69.1047 69.2152 70.0531 70.1486 70.6458 70.7136 70.8107 71.2721 71.6824 71.8669 72.0710 72.5615 72.8421 73.1699 73.7254 74.4004 74.6301 74.7419 75.0034 75.1631 75.3102 75.4435 75.8130 76.3250 76.8327 77.2950 77.6418 78.0193 78.0663 78.4634 78.7769 78.8986 79.1697 79.4734 79.6838 79.7695 80.3131 80.6634 81.0018 81.5178 82.1077 82.4543 82.7883 83.2833 83.9155 84.4050 84.7445 85.1311 85.4582 86.0598 86.5748 87.8116 88.2388 89.5039 89.8281 90.5325 90.8495 91.5129 91.7188 92.5683 93.1010 93.6584 93.7634 94.5549 94.9640 95.2776 95.5067 96.0686 96.5143 97.0066 97.1387 97.3604 97.8898 98.5930 99.3946 99.6277 99.8121 100.1656 100.4241 100.9608 101.5185 101.7103 102.3991 103.1659 103.4243 103.7815 104.4526 104.8299 104.8990 106.0812 106.7883 107.0791 107.4925 107.9359 108.6248 108.9149 109.3780 109.5520 110.4160 111.2045 111.4020 112.4090 113.0754 113.4060 113.7965 114.4847 115.2239 115.6776 117.3766 117.8237 118.5906 118.8901 119.5063 120.1436 121.4114 121.5141 122.8345 122.9854 123.2447 123.8811 124.3506 125.1724 125.7185 126.9327 127.3554 128.1237 128.5738 129.0841 129.8810 130.5673 131.7101 132.3439 133.0338 134.0550 134.3871 134.9435 135.8235 137.2480 138.0359 138.5901 138.7561 140.5478 141.6272 141.9761 142.2921 143.3837 144.2490 145.1644 145.9051 146.2014 146.3802 146.5606 146.8886 148.8278 148.9464 149.4996 149.8525 150.5122 150.7158 151.3663 151.8922 152.7665 153.2862 153.6461 154.9591 155.1060 155.6346 156.1886 156.4797 156.5754 157.1210 157.8872 158.5275 159.3344 159.5607 159.8710 161.0028 161.6503 161.9769 163.0676 163.2395 164.1434 164.3428 164.6367 165.1150 165.2254 166.8048 167.1004 167.3315 168.0540 168.1548 168.6359 169.0891 170.0088 170.0605 170.4489 170.6833 171.0050 171.2288 171.8583 172.1166 172.4253 172.6270 172.9088 172.9729 174.5558 174.9231 175.4709 176.3201 176.5855 177.2959 177.7215 178.2538 178.4175 178.7362 179.1086 180.2663 180.5425 180.7206 180.8900 180.9736 181.1575 182.5828 182.9303 183.3029 183.6609 184.5966 185.2818 185.4946 186.0352 186.1945 187.0904 187.7832 188.0501 189.5218 189.8369 190.0833 190.4335 191.1276 191.7718 193.0800 193.8013 194.3083 195.2204 195.8157 195.9864 196.3119 196.9283 197.5012 198.1505 198.9411 199.2146 199.6446 200.3160 200.9208 201.0869 201.6570 202.4804 204.1836 204.5220 206.0303 206.3267 207.0928 207.3116 207.8261 208.8987 209.4602 209.9806 210.2379 210.6777 211.2948 211.9218 212.3287 212.8647 213.7972 214.6940 215.4512 215.7435 216.2982 217.5221 217.9038 218.2789 218.7793 218.8765 219.1858 219.5677 220.4328 220.5582 220.9897 221.4077 222.2921 222.6042 222.8740 223.0994 223.5787 223.8630 224.0861 225.5714 225.9113 226.6123 227.4669 227.9679 228.3207 228.9699 229.1065 229.2830 229.4278 230.6881 231.0055 231.1603 231.3342 232.5223 232.8271 233.6779 234.1306 234.9365 235.0304 236.2290 236.3708 236.7034 236.8540 237.1583 237.8921 238.9017 239.2395 240.7437 241.3769 241.4534 241.8255 241.9793 244.0757 246.0692 246.9178 247.2597 248.1051 248.2639 250.2128 250.8864 251.2602 252.4921 253.0276 253.8925 254.7292 255.2000 256.6491 257.2825 257.9282 259.2769 259.8349 261.3589 263.0733 264.2390 264.9963 265.4757 267.0746 268.1395 268.4433 269.7890 271.0382 272.1539 272.2707 272.9552 273.9659 275.0607 275.8979 276.0026 277.0950 277.7012 278.3441 279.6263 282.0496 282.2910 283.5019 284.3995 287.9557 290.5048 291.1104 292.7348 292.8297 294.0589 297.6777 299.0409 303.8278 306.4266 310.0348 312.2787 316.0743 319.6461 319.7565 319.9275 319.9856 320.0666 320.1272 320.1652 320.2488 320.4749 320.7287 320.7918 321.2380 321.5059 321.6695 323.0944 323.4861 324.1652 325.9631 326.2738 326.5134 327.9458 328.3834 329.7095 329.9611 332.7810 333.1909 347.6346 354.9862 360.3413 367.1509 401.1037 408.9102 409.2811 409.3745 410.1904 410.9229 411.1198 411.8886 412.7155 414.4930 414.5868 417.0650 420.1312 420.9208 421.6416 422.0420 433.7022 445.1808 446.0275 446.4920 447.2731 450.1639 451.6697 453.0625 453.7701 454.7843 465.4311 468.1602 687.7540 784.3842 797.8629 807.8513 810.0643 811.8032 813.9419 818.5357 1045.3499 1054.4660 1502.2697 1503.7875 2318.5086 4046.4850 4059.8737 4069.9849 4073.6198 5407.2715 5415.6659 7817.9102 7819.7659 12355.3886 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 N S F F N C C C C H H H H H H -0.455208 1.079218 -0.494617 -0.485854 -0.205813 0.003325 -0.122607 -0.122724 0.007824 0.206086 0.206988 0.112092 0.086271 0.085651 0.099367 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 N S F F N C C C C H H H H H H 0.473016 0.296193 -0.093242 -0.080940 0.240470 -0.072320 0.027387 0.028196 -0.068547 -0.217305 -0.216685 -0.082025 -0.075984 -0.075875 -0.082339 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 N S F F N C C C C H H H H H H 7.4552 14.9208 9.4946 9.4859 7.2058 5.9967 6.1226 6.1227 5.9922 0.7939 0.7930 0.8879 0.9137 0.9143 0.9006 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