Orca 5.0.4 RELEASE 1 2 3 4 5 15s8p3d2f1g 15s8p3d2f1g 20s14p4d2f1g 15s8p3d2f1g 7s3p2d1f 7s4p3d2f1g 7s4p3d2f1g 9s6p4d2f1g 7s4p3d2f1g 4s3p2d1f 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 C N C Si F N C C H H H H H H H H H H H H 1 2 1 3 4 2 1 1 5 5 5 5 5 5 5 5 5 5 5 5 123.1401032 AuxInfo=1/0/N:1,3,7,8,5,2,6,4/E:(1,2,3,4)(6,7)/CRV:8.3/rA:20nCNCSi3FNCCHHHHHHHHHHHH/rB:s1;s2;s2;s4;s4;s6;s6;s1;s1;s1;s3;s3;s3;s7;s7;s7;s8;s8;s8;/rC:1.6346,1.7017,-.6882;1.4628,.3487,-.1598;2.7163,-.4029,-.0272;.0136,-.2931,.2746;.0756,-1.4634,1.3248;-1.4861,.1175,-.258;-2.7143,-.36,.3887;-1.7331,.9714,-1.4215;1.9639,1.6741,-1.7267;.7154,2.2805,-.6249;2.3879,2.2222,-.0968;2.5491,-1.4124,.3414;3.2021,-.475,-1.0002;3.3849,.1065,.6655;-3.2993,.4866,.7468;-2.5033,-1.0128,1.2319;-3.3096,-.9196,-.3325;-.8203,1.1825,-1.9737;-2.1853,1.9142,-1.1141;-2.4168,.4631,-2.101; 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 526 RIJ-COSX (HFX calculated with COS-X)) on IntName C4FH12N2Si_sp_orca HFTyp RHF Charge 1 Mult 1 NEL 72 Dim 829 ENuc 500.4710227866 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 3.438e-05 Time for diagonalization 0.204 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.155 sec Total time needed 0.362 sec 6 7 6 14 9 7 6 6 1 1 1 1 1 1 1 1 1 1 1 1 123.1401032 AuxInfo=1/0/N:1,3,7,8,5,2,6,4/E:(1,2,3,4)(6,7)/CRV:8.3/rA:20nCNCSi3FNCCHHHHHHHHHHHH/rB:s1;s2;s2;s4;s4;s6;s6;s1;s1;s1;s3;s3;s3;s7;s7;s7;s8;s8;s8;/rC:1.6346,1.7017,-.6882;1.4628,.3487,-.1598;2.7163,-.4029,-.0272;.0136,-.2931,.2746;.0756,-1.4634,1.3248;-1.4861,.1175,-.258;-2.7143,-.36,.3887;-1.7331,.9714,-1.4215;1.9639,1.6741,-1.7267;.7154,2.2805,-.6249;2.3879,2.2222,-.0968;2.5491,-1.4124,.3414;3.2021,-.475,-1.0002;3.3849,.1065,.6655;-3.2993,.4866,.7468;-2.5033,-1.0128,1.2319;-3.3096,-.9196,-.3325;-.8203,1.1825,-1.9737;-2.1853,1.9142,-1.1141;-2.4168,.4631,-2.101; 1 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 8 123.1401032 AuxInfo=1/0/N:1,3,7,8,5,2,6,4/E:(1,2,3,4)(6,7)/CRV:8.3/rA:20nCNCSi3FNCCHHHHHHHHHHHH/rB:s1;s2;s2;s4;s4;s6;s6;s1;s1;s1;s3;s3;s3;s7;s7;s7;s8;s8;s8;/rC:1.6346,1.7017,-.6882;1.4628,.3487,-.1598;2.7163,-.4029,-.0272;.0136,-.2931,.2746;.0756,-1.4634,1.3248;-1.4861,.1175,-.258;-2.7143,-.36,.3887;-1.7331,.9714,-1.4215;1.9639,1.6741,-1.7267;.7154,2.2805,-.6249;2.3879,2.2222,-.0968;2.5491,-1.4124,.3414;3.2021,-.475,-1.0002;3.3849,.1065,.6655;-3.2993,.4866,.7468;-2.5033,-1.0128,1.2319;-3.3096,-.9196,-.3325;-.8203,1.1825,-1.9737;-2.1853,1.9142,-1.1141;-2.4168,.4631,-2.101; -657.14720849 500.47102279 -1157.61823128 -1883.92655956 726.30832828 -1313.00342183 655.85621334 2.00196841 35.999968813148 35.999968813148 71.999937626295 -21.302121363668 -1.363403636347 -22.665525000014 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 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-20.3918 -20.2097 -20.0786 -19.9060 -19.5926 -18.0241 -17.9665 -17.9157 -17.5362 -17.3134 -17.1306 -14.8043 -13.8771 -3.6358 -3.1472 -1.7436 -1.3056 -1.2774 -0.4733 -0.3938 -0.3048 -0.0765 -0.0494 0.2640 0.4396 0.5612 0.7020 0.7554 0.8654 1.1408 1.1957 1.4018 1.6111 1.6234 1.8203 1.8926 2.7822 3.1399 3.2669 3.3864 3.7752 4.2204 4.3523 4.6722 4.9299 5.0416 5.5582 5.7046 5.9666 6.2305 6.5429 6.5648 6.8741 6.9647 7.1850 7.2669 7.4636 7.6850 7.7102 7.8552 8.1300 8.2142 8.2761 8.4333 8.5007 8.7146 9.0424 9.4378 10.1671 10.3092 10.7288 11.0395 11.4238 11.6301 11.6931 11.9887 12.2895 12.3425 12.8890 13.1924 13.3240 13.4166 13.6714 13.8614 14.1389 14.3206 14.7522 14.9575 15.2626 15.3637 15.7453 15.7802 16.4449 16.5997 16.7089 16.9357 17.3299 17.4430 17.6815 17.9109 18.2403 18.5211 19.1386 19.2066 19.3399 20.0720 20.4456 20.5175 20.5945 20.9333 21.0840 21.1640 21.3773 21.4193 21.8363 21.9309 22.1932 22.3286 22.4628 22.6043 22.9044 23.1923 23.4354 23.5309 23.6937 23.9306 24.0796 24.3390 24.4144 24.9337 24.9671 25.5257 25.8082 25.9078 26.3414 26.5755 26.9723 27.0673 27.6007 27.6384 27.8923 28.0327 28.1952 28.4912 28.6656 29.0941 29.1573 29.4135 29.5965 30.6072 30.7075 30.9518 31.0847 31.3051 31.5330 31.9358 32.2889 33.1446 33.5733 33.8091 34.5346 34.7700 34.9668 35.3746 35.4298 35.6321 35.9252 36.1018 36.4281 36.8490 37.1009 37.2937 37.5717 37.9201 38.3482 38.4895 38.6188 39.5016 39.6524 40.7531 41.0580 41.6112 41.9668 42.3374 43.8056 43.9610 44.1358 44.6397 45.0551 45.2334 45.4364 46.2248 46.7539 46.8124 47.3150 47.9466 48.2473 48.8887 49.0008 49.1983 49.4134 49.5665 49.9470 50.1747 50.5962 50.7160 50.7489 51.0834 51.2121 51.6959 51.8301 52.1184 52.4405 52.5931 52.7169 53.0996 53.2130 53.5755 53.7211 53.8376 54.2045 54.2576 54.3122 54.6164 54.8549 55.0601 55.5827 56.0979 56.2771 56.7900 56.8902 57.0327 57.5947 57.6718 58.1145 58.2527 58.6196 58.8815 59.0082 59.1169 59.5017 59.7513 59.7747 60.3980 60.6219 60.7952 61.0118 61.2028 61.6676 61.7549 62.2536 62.5296 62.8907 63.0341 63.0915 63.6800 63.9873 64.1129 64.3725 64.5371 64.7675 65.2425 65.8748 66.1340 66.5621 66.6435 67.0517 67.5100 67.7140 67.8415 68.2320 68.4679 68.6482 68.7697 69.0918 69.3945 69.6153 69.8033 70.3546 70.5648 70.6467 70.9343 71.3207 71.3859 71.5509 71.7416 72.1769 72.2623 72.8863 73.4473 73.8024 73.9648 74.2438 74.5734 74.9022 75.3927 75.7376 75.9866 76.2919 76.6377 76.8715 77.1052 77.1296 77.7295 78.0605 78.4510 78.4674 78.6633 78.8224 79.3502 79.4407 79.4864 80.0820 80.3257 80.5219 81.1071 81.2589 81.5031 81.9539 82.2530 83.0343 83.3583 83.7518 84.0659 84.2060 84.3092 84.7550 84.9894 85.5578 86.2131 86.6057 86.6560 87.3084 87.5627 88.1747 88.6092 88.7875 88.8789 89.0547 89.3888 89.5389 89.9548 90.2976 91.0442 91.1943 91.6042 91.8378 92.0361 92.4648 92.9766 93.0640 93.6154 94.0196 94.6193 94.8083 95.1185 96.0398 96.1801 96.3590 96.9488 97.3798 98.2681 98.4430 98.8319 99.0987 99.4078 100.1443 100.3940 101.0562 102.1354 102.3240 102.7100 103.1239 103.2288 104.1902 104.6271 104.8762 105.3524 105.5132 106.0096 106.1739 106.4202 106.7407 107.1052 107.3135 107.8917 108.2822 108.7469 109.2579 109.8232 110.3522 110.7493 111.6782 112.5122 112.9712 113.5087 113.9581 114.5962 114.9563 115.0558 115.4376 116.3738 116.7171 117.1066 118.4194 119.6799 120.5734 121.1518 121.6399 121.9543 123.0350 125.7509 126.5844 127.2936 129.1845 131.4897 131.9001 133.5501 135.0673 135.6028 136.4055 139.4730 141.7628 142.0639 143.4256 143.8059 144.0785 145.0685 145.5025 147.4110 147.9311 148.0601 148.8391 149.0829 149.3731 150.0275 150.2641 150.7926 151.4928 152.0152 152.2356 153.2368 153.4187 153.9554 154.8367 155.6974 156.1071 156.4980 157.0959 157.9012 158.1213 158.4420 158.6171 158.8599 159.0678 159.2226 159.5487 159.7258 159.8459 160.0266 160.1786 160.5835 161.1621 161.4579 161.8571 162.0499 162.1831 162.7729 162.9139 163.3472 163.5248 163.7644 163.9221 164.0256 164.1845 164.5234 164.6335 164.9085 166.7518 167.2143 167.4004 167.9535 168.4581 168.6154 168.7513 168.9670 169.0288 169.1804 169.2794 169.3802 169.5445 169.9879 170.6785 170.8815 171.2486 171.5330 171.7579 171.9828 172.2138 172.6269 174.1702 174.6243 174.7310 175.1195 175.1862 175.2255 175.3522 175.4557 175.6628 175.8463 175.8954 176.5419 177.1838 177.3159 177.3825 177.4993 179.1463 179.4594 179.8420 180.4562 180.5643 181.3528 181.4664 181.6405 181.8972 182.4661 182.5905 183.1743 183.5886 185.9227 186.2710 186.6593 186.9875 188.0347 188.2632 188.8880 189.0650 189.8605 190.1623 190.4102 190.8456 191.2707 192.0172 192.4983 192.7118 192.9916 193.2462 194.1237 195.7830 196.7830 200.2244 200.3340 200.5802 200.7103 200.9219 201.3381 201.4362 201.6564 202.0117 202.2887 202.3229 202.3906 202.4977 202.8218 202.8621 202.9929 203.5762 203.7175 203.8490 204.0802 204.8050 205.3687 205.9382 206.5053 206.6726 207.0284 207.1286 207.2963 207.8821 208.0332 208.4091 209.5220 209.8083 210.0072 210.0949 210.5480 210.6307 210.9813 211.2766 211.3504 211.7042 211.7505 211.8649 212.2506 212.4694 212.6627 213.0365 213.4401 213.9340 214.0617 214.5262 214.6379 214.9235 215.8719 216.0070 216.1936 216.2929 217.3718 217.6423 218.1254 219.9392 220.4805 220.5289 220.7357 221.8562 222.0013 222.9524 223.4126 223.5287 223.9119 224.0876 224.1465 224.6421 225.1744 225.2332 225.6696 225.7116 226.2395 227.9982 228.0955 228.2793 228.5609 228.7971 228.8654 229.1816 229.2320 229.5943 229.7169 229.9349 230.5498 230.6387 231.1532 231.2709 231.3764 231.6016 231.7373 232.0852 232.1261 232.2349 232.7732 232.9202 233.3755 233.7580 234.0356 234.3736 234.6531 235.4269 235.9729 236.7375 237.1994 237.9846 238.2057 240.1605 240.4683 240.7919 241.1980 242.0049 242.2973 243.2405 243.7075 243.9922 244.1829 244.2489 244.3111 245.3287 245.3781 245.9174 246.1955 246.6915 247.1838 247.4708 247.9653 249.3851 249.5979 249.8852 250.5586 251.7951 252.0191 255.2770 255.9500 256.1746 256.9769 261.7571 261.8317 262.0814 262.7069 263.0184 263.7087 266.0743 266.4760 266.7468 267.0390 267.1288 267.6090 268.6281 269.0882 269.3580 269.6390 270.1969 270.4682 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