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 C N Si F F N C C H H H H H H H H H H 1 2 3 4 4 2 1 1 5 5 5 5 5 5 5 5 5 5 130.1278064 AuxInfo=1/0/N:1,7,8,4,5,2,6,3/E:(2,3)(4,5)/rA:18nCNSiFFNCCHHHHHHHHHH/rB:s1;s2;s3;s3;s3;s6;s6;s1;s1;s1;s2;s7;s7;s7;s8;s8;s8;/rC:2.0901,1.5913,.2147;1.5997,.2833,.5884;.2262,-.4608,-.0744;.3215,-.8229,-1.6428;.1404,-1.9011,.6448;-1.1357,.5415,.0919;-1.3346,1.3817,1.2504;-2.296,.4633,-.7653;1.2862,2.1747,-.2329;2.4432,2.1487,1.0848;2.9059,1.5507,-.5125;2.2785,-.2912,1.061;-2.1638,1.031,1.8744;-1.5627,2.4105,.9518;-.4394,1.4067,1.8688;-2.1132,-.1796,-1.6232;-3.1677,.0691,-.2317;-2.5662,1.4527,-1.1483; 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 504 RIJ-COSX (HFX calculated with COS-X)) on IntName C3F2H10N2Si_sp_orca HFTyp RHF Charge 0 Mult 1 NEL 74 Dim 769 ENuc 526.9289107257 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 5.995e-05 Time for diagonalization 0.170 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.126 sec Total time needed 0.299 sec 6 7 14 9 9 7 6 6 1 1 1 1 1 1 1 1 1 1 130.1278064 AuxInfo=1/0/N:1,7,8,4,5,2,6,3/E:(2,3)(4,5)/rA:18nCNSiFFNCCHHHHHHHHHH/rB:s1;s2;s3;s3;s3;s6;s6;s1;s1;s1;s2;s7;s7;s7;s8;s8;s8;/rC:2.0901,1.5913,.2147;1.5997,.2833,.5884;.2262,-.4608,-.0744;.3215,-.8229,-1.6428;.1404,-1.9011,.6448;-1.1357,.5415,.0919;-1.3346,1.3817,1.2504;-2.296,.4633,-.7653;1.2862,2.1747,-.2329;2.4432,2.1487,1.0848;2.9059,1.5507,-.5125;2.2785,-.2912,1.061;-2.1638,1.031,1.8744;-1.5627,2.4105,.9518;-.4394,1.4067,1.8688;-2.1132,-.1796,-1.6232;-3.1677,.0691,-.2317;-2.5662,1.4527,-1.1483; 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 8 130.1278064 AuxInfo=1/0/N:1,7,8,4,5,2,6,3/E:(2,3)(4,5)/rA:18nCNSiFFNCCHHHHHHHHHH/rB:s1;s2;s3;s3;s3;s6;s6;s1;s1;s1;s2;s7;s7;s7;s8;s8;s8;/rC:2.0901,1.5913,.2147;1.5997,.2833,.5884;.2262,-.4608,-.0744;.3215,-.8229,-1.6428;.1404,-1.9011,.6448;-1.1357,.5415,.0919;-1.3346,1.3817,1.2504;-2.296,.4633,-.7653;1.2862,2.1747,-.2329;2.4432,2.1487,1.0848;2.9059,1.5507,-.5125;2.2785,-.2912,1.061;-2.1638,1.031,1.8744;-1.5627,2.4105,.9518;-.4394,1.4067,1.8688;-2.1132,-.1796,-1.6232;-3.1677,.0691,-.2317;-2.5662,1.4527,-1.1483; -718.00204003 526.92891073 -1244.93095076 -2038.79595103 793.86500027 -1434.61798145 716.61594142 2.00193423 37.000009821880 37.000009821880 74.000019643761 -22.710573752475 -1.428347078093 -24.138920830568 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -1845.3255 -698.1524 -698.1475 -410.2216 -410.1444 -295.4063 -295.2649 -295.2199 -159.0591 -110.2868 -110.2407 -110.2041 -38.9776 -38.4547 -29.9399 -29.1240 -23.6853 -22.5377 -21.3356 -18.5895 -17.0868 -16.7946 -16.5996 -15.9326 -15.5804 -15.4465 -15.1639 -14.9277 -14.6618 -14.6303 -14.2872 -13.4067 -12.9877 -12.7590 -12.3603 -9.4648 -8.8609 1.5859 2.0944 2.3459 2.5119 3.0987 3.2319 3.4421 3.4899 3.9855 4.1759 4.2503 4.4890 4.6625 4.9316 5.1631 5.3700 5.7076 5.8800 6.3087 6.6093 6.7043 7.2944 7.4273 7.8679 8.0543 8.6791 8.9040 9.3848 9.6481 9.8590 10.0388 10.3240 10.4057 10.6355 10.7739 11.0130 11.1311 11.3646 11.6017 11.6735 11.8826 12.0219 12.1500 12.2780 12.5119 12.8503 12.9571 13.1359 13.5075 14.4258 14.7675 15.0940 15.3145 15.5072 15.7372 16.0952 16.4521 16.6800 17.0488 17.2254 17.6877 18.0505 18.3530 18.5304 18.7135 19.0245 19.2729 19.7328 20.0229 20.2103 20.5319 20.9543 21.3603 21.5041 21.9790 22.3706 22.5951 22.6783 23.2876 23.4768 23.6086 23.6817 24.2727 24.3430 24.4937 24.6510 24.9533 25.2282 25.5208 25.6868 25.8065 25.8870 26.4307 26.5355 26.6492 26.9345 27.2094 27.6731 28.0604 28.2270 28.3729 28.6503 28.9174 29.2389 29.4841 29.7065 30.2511 30.5120 30.6630 31.0791 31.5900 31.9380 32.1317 32.4246 32.5144 32.8091 32.9079 33.2105 33.4537 34.1354 34.3368 35.2055 35.2596 35.4988 35.7026 35.8331 36.0563 36.2984 36.8707 37.1389 37.3134 38.0297 38.6034 39.0555 39.6324 39.7024 40.4074 40.5325 40.7649 41.0602 41.5868 41.9485 42.2655 42.4054 42.7879 43.4660 43.8638 44.1193 44.6835 45.2796 46.3272 46.8571 47.4217 47.7384 48.4787 49.7409 50.1762 50.3675 51.1204 51.3989 51.7434 51.8140 52.3789 52.4952 52.7414 53.1666 53.2294 53.5565 54.0254 54.2471 54.4800 54.6829 54.8709 55.0478 55.5017 55.6190 55.7488 55.9798 56.2944 56.4930 56.7710 57.0264 57.3218 57.3835 58.0251 58.3474 58.6641 58.7598 59.1458 59.1978 59.4304 59.8855 60.6564 60.8564 61.3109 61.4412 61.8085 62.3306 62.5674 62.6738 62.9524 63.3876 63.6805 63.9073 63.9899 64.5580 64.6968 64.9203 65.3636 65.4392 66.0392 66.1097 66.3695 66.8241 67.0401 67.1600 67.5911 68.1113 68.6180 69.0511 69.4765 69.6860 70.1776 70.4090 70.7517 70.8951 71.2418 71.7466 71.9920 72.1123 72.5780 72.7246 73.0721 73.3398 73.7052 74.0958 74.1806 74.6176 75.0601 75.3041 75.5642 75.8771 76.2385 76.3096 76.4960 76.7659 77.0992 77.7526 77.9716 78.5786 78.9928 79.1236 79.4890 79.8649 80.3558 80.8530 81.0620 81.5938 81.8171 82.0321 82.5672 82.8504 82.9597 83.0798 83.4744 83.6919 83.8259 84.0496 84.5202 84.8194 85.3501 85.5040 85.8575 86.1084 87.1486 87.3175 87.3673 87.9812 88.1129 88.4561 88.7932 88.9710 89.2864 90.0367 90.8016 91.1049 91.1284 91.5893 92.3677 93.0150 93.1244 93.7872 94.3723 94.4933 94.7779 95.3351 95.8359 95.9349 96.2298 96.9831 97.6895 98.0427 98.2915 99.0817 99.1715 99.4601 100.4557 100.5665 101.0397 101.6885 102.1135 102.7419 103.6722 104.2135 104.4204 104.7918 105.2816 106.5675 106.6277 107.1336 108.0085 108.7195 109.0976 109.5075 109.6030 109.9913 110.3345 110.5580 110.6000 111.2303 111.9491 112.2459 112.6203 113.0280 113.7229 114.3703 115.3654 115.8474 116.5630 117.0649 117.8339 118.4339 118.7609 120.0739 120.4376 121.2031 121.4329 121.8105 122.4832 123.1944 123.6721 124.3671 124.4281 125.7360 126.1151 126.8677 127.8624 129.0494 129.7636 130.8399 131.8314 133.8248 134.3670 135.1123 136.4984 137.3344 137.8517 140.7463 141.1693 141.7513 143.0645 145.1168 146.6491 147.6344 147.9424 148.4861 149.5628 150.5584 150.9342 152.1298 152.4186 152.6119 152.9994 153.5680 154.2083 154.7304 155.3461 155.6283 156.1340 157.5281 157.8870 158.9672 159.5315 160.0135 160.4387 160.6842 161.4169 161.6372 162.0858 162.4609 163.0347 163.4527 163.7753 163.9525 164.1633 164.5536 164.7842 165.2799 165.4479 165.9091 166.0064 166.4496 167.0277 167.2792 167.4393 167.7702 168.0076 168.7571 168.8652 168.9263 169.3424 169.8882 170.0917 170.5721 171.4624 172.5280 172.7409 172.8426 173.1649 173.4509 173.6980 173.9481 174.1671 174.6442 174.7186 175.6495 176.3185 176.6084 176.7183 177.2170 177.8750 178.6095 178.7742 178.8076 178.8913 179.1404 179.5680 179.9423 180.7383 180.9046 181.3964 181.9814 182.2692 183.3901 183.7377 184.3482 184.8930 185.0888 185.2342 185.7807 186.6014 186.8483 187.6844 188.3321 188.7965 190.1945 190.3650 190.8213 191.7434 191.8533 191.8983 192.4949 192.9595 193.3089 194.0009 194.4453 195.6307 195.9632 196.7097 196.9217 197.2278 198.6798 201.4460 201.9794 202.5672 203.1697 203.8442 204.2531 205.2950 205.6757 206.1662 206.3851 206.7776 206.8287 207.0799 207.2734 207.3074 207.5851 207.7937 208.3607 208.8930 209.3372 209.7382 209.9863 210.6952 211.2598 211.5256 211.6988 212.1326 212.3344 212.8962 213.0525 213.6907 214.0533 214.1276 214.4506 214.8006 215.1996 215.4714 215.9558 216.3789 216.6727 216.9456 217.1329 217.2856 217.8344 218.0005 218.4558 218.8822 219.3575 219.7498 220.0113 220.6349 221.0304 221.7598 222.3320 222.7039 223.5153 224.5666 224.9877 225.5046 226.5964 227.5064 227.9637 228.0490 228.5412 228.7136 228.8852 229.6346 229.7659 230.5179 230.9703 231.5603 232.3847 232.6044 233.0112 233.1438 233.4348 233.5108 233.7693 234.4364 234.6859 235.1340 235.3203 235.5109 235.8439 235.9624 236.4407 237.0279 237.2087 237.6942 237.8316 237.9257 238.7718 238.9796 239.4322 239.9987 240.9230 241.4797 241.6763 242.2244 245.8707 246.0777 246.1397 246.5904 247.0918 247.5363 248.0900 248.3880 248.5682 248.9782 249.7842 250.1670 250.6127 250.7876 251.4019 252.8519 253.5717 253.6250 254.5521 255.8102 257.9652 259.8116 261.1895 261.4417 262.0285 264.0323 264.9022 267.1811 268.0999 268.5796 268.7872 269.7794 270.5548 270.7690 271.1882 271.7120 272.1465 272.5615 273.1773 273.7783 274.9792 275.3524 275.4748 275.7368 275.8827 276.1463 276.7212 277.0072 278.3572 279.8340 280.4041 281.1840 281.3459 282.2641 284.0200 284.4035 286.6119 286.9743 288.0456 288.8208 289.1950 289.5562 290.0676 292.3196 292.6513 293.1644 294.3574 294.7077 296.7274 302.0917 311.9294 313.0724 318.3622 319.0781 319.4787 319.7722 319.7840 319.8072 319.8579 319.8821 320.1353 320.6302 321.2293 321.4793 321.7257 322.1955 322.3765 323.1017 323.7675 324.1797 324.3927 325.8030 329.0131 330.5184 331.0116 332.0200 333.0293 334.8097 336.4641 338.9720 341.3577 356.4543 367.2331 368.9888 369.5355 371.1899 372.6665 408.0358 408.9994 409.1223 409.5682 411.0229 412.5191 414.0849 414.9911 416.2463 417.6607 420.5952 420.8625 421.1811 422.8119 424.0346 439.7549 441.6156 445.5162 445.8316 446.4964 448.2980 454.6706 456.0312 456.4573 458.0790 462.0282 464.6390 487.7093 804.0337 804.8377 806.3909 1048.8694 1054.2579 1502.7262 1505.5672 1618.4417 4066.9438 4067.6806 4068.7592 5410.8787 5415.8407 7819.2042 7822.2236 8691.5950 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 C N Si F F N C C H H H H H H H H H H -0.006652 -0.538958 1.192031 -0.442224 -0.446374 -0.420657 -0.019660 -0.037389 0.059828 0.066842 0.064907 0.169818 0.053156 0.055486 0.067726 0.079218 0.051432 0.051469 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 C N Si F F N C C H H H H H H H H H H 0.119293 0.473418 -0.861005 0.245185 0.240876 0.314323 0.116471 0.118860 -0.058460 -0.070547 -0.070824 -0.198221 -0.064272 -0.064318 -0.056347 -0.056407 -0.063957 -0.064068 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 C N Si F F N C C H H H H H H H H H H 6.0067 7.5390 12.8080 9.4422 9.4464 7.4207 6.0197 6.0374 0.9402 0.9332 0.9351 0.8302 0.9468 0.9445 0.9323 0.9208 0.9486 0.9485 6.0000 7.0000 14.0000 9.0000 9.0000 7.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.0067 -0.5390 1.1920 -0.4422 -0.4464 -0.4207 -0.0197 -0.0374 0.0598 0.0668 0.0649 0.1698 0.0532 0.0555 0.0677 0.0792 0.0514 0.0515 3.8518 2.9615 4.3193 0.9330 0.9228 2.9026 3.8744 3.9009 0.9950 0.9868 0.9882 1.0326 0.9930 0.9830 0.9938 0.9938 0.9881 0.9871 3.8518 2.9615 4.3193 0.9330 0.9228 2.9026 3.8744 3.9009 0.9950 0.9868 0.9882 1.0326 0.9930 0.9830 0.9938 0.9938 0.9881 0.9871 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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