Orca 5.0.4 RELEASE 1 2 3 4 20s14p4d2f1g 20s14p4d2f1g 15s8p3d2f1g 7s3p2d1f 9s6p4d2f1g 9s6p4d2f1g 7s4p3d2f1g 4s3p2d1f 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S P C C C C H H H H H H H H H H H 1 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 111.081561 AuxInfo=1/0/N:4,6,3,5,2,1/E:(1,2)(3,4)/rA:17nSPCCCCHHHHHHHHHHH/rB:s1;s2;s3;s2;s5;s1;s3;s3;s4;s4;s4;s5;s5;s6;s6;s6;/rC:-.2781,1.0221,1.2253;.0579,-.2247,-.2545;-1.4292,-.9389,-.9388;-2.7323,-.4692,-.2952;1.7146,-.5792,-.8439;2.862,.1453,-.1507;1.019,1.334,1.4671;-1.3798,-.7206,-2.0195;-1.2824,-2.0306,-.8643;-2.9027,.5989,-.4198;-2.8074,-.7441,.7557;-3.5451,-.98,-.8119;1.6639,-.3651,-1.9257;1.7958,-1.678,-.7741;2.8161,1.2261,-.2763;2.9572,-.1219,.9009;3.7842,-.1803,-.6337; 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 419 RIJ-COSX (HFX calculated with COS-X)) on IntName C4H11PS_sp_orca HFTyp RHF Charge 2 Mult 1 NEL 64 Dim 698 ENuc 386.0716821388 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 5.277e-05 Time for diagonalization 0.115 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.087 sec Total time needed 0.203 sec 16 15 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 111.081561 AuxInfo=1/0/N:4,6,3,5,2,1/E:(1,2)(3,4)/rA:17nSPCCCCHHHHHHHHHHH/rB:s1;s2;s3;s2;s5;s1;s3;s3;s4;s4;s4;s5;s5;s6;s6;s6;/rC:-.2781,1.0221,1.2253;.0579,-.2247,-.2545;-1.4292,-.9389,-.9388;-2.7323,-.4692,-.2952;1.7146,-.5792,-.8439;2.862,.1453,-.1507;1.019,1.334,1.4671;-1.3798,-.7206,-2.0195;-1.2824,-2.0306,-.8643;-2.9027,.5989,-.4198;-2.8074,-.7441,.7557;-3.5451,-.98,-.8119;1.6638,-.3651,-1.9257;1.7958,-1.678,-.7741;2.8161,1.2261,-.2763;2.9572,-.1219,.9009;3.7842,-.1803,-.6337; 2 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 8 111.081561 AuxInfo=1/0/N:4,6,3,5,2,1/E:(1,2)(3,4)/rA:17nSPCCCCHHHHHHHHHHH/rB:s1;s2;s3;s2;s5;s1;s3;s3;s4;s4;s4;s5;s5;s6;s6;s6;/rC:-.2781,1.0221,1.2253;.0579,-.2247,-.2545;-1.4292,-.9389,-.9388;-2.7323,-.4692,-.2952;1.7146,-.5792,-.8439;2.862,.1453,-.1507;1.019,1.334,1.4671;-1.3798,-.7206,-2.0195;-1.2824,-2.0306,-.8643;-2.9027,.5989,-.4198;-2.8074,-.7441,.7557;-3.5451,-.98,-.8119;1.6639,-.3651,-1.9257;1.7958,-1.678,-.7741;2.8161,1.2261,-.2763;2.9572,-.1219,.9009;3.7842,-.1803,-.6337; -896.79801767 386.07168214 -1282.86969981 -1975.00716671 692.13746690 -1792.54579806 895.74778039 2.00117247 31.999992884871 31.999992884871 63.999985769742 -22.265837026884 -1.254294628156 -23.520131655040 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 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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 -2482.6092 -2159.5834 -305.7653 -305.5856 -303.4785 -303.2753 -245.6824 -208.0275 -185.5376 -185.4966 -185.4633 -153.5844 -153.5167 -153.4919 -37.9534 -35.5945 -35.4168 -31.9498 -30.5249 -28.5720 -25.9059 -25.5395 -24.8190 -24.4824 -23.4048 -23.0496 -22.4757 -21.9244 -21.6351 -21.5029 -21.3838 -21.0222 -12.2195 -8.8727 -7.8372 -7.0877 -6.4806 -5.7455 -5.2723 -5.2335 -5.1602 -4.8199 -4.1679 -3.9456 -3.7717 -3.7495 -3.6526 -3.1948 -3.1830 -3.1064 -2.3952 -2.2077 -1.9882 -1.9008 -1.7866 -1.7321 -1.4023 -1.3752 -0.9601 -0.9214 -0.5334 0.0023 0.0955 0.6885 0.9578 1.0312 1.4513 1.7082 1.9037 1.9330 2.3470 2.4590 2.5987 2.9571 3.1726 3.2679 3.5931 3.7358 3.7530 4.0041 4.2760 4.8105 4.9285 5.0625 5.2956 5.5055 5.8569 6.9279 7.6828 7.8187 7.8473 8.0260 8.3641 8.5685 8.9192 9.1239 9.1462 9.3901 10.2288 10.3062 10.4849 10.5586 11.5200 12.0436 12.1126 12.3436 12.5316 12.6388 12.9512 13.3409 13.3938 13.7632 13.9790 14.1997 15.1495 15.3776 15.4041 15.6310 15.8455 16.2661 16.3766 16.4547 16.5675 16.6054 16.6749 16.8550 17.0950 17.1288 17.7722 17.9774 18.3211 18.4158 18.5920 19.0249 19.2083 19.3973 19.6199 19.9657 20.0770 20.1515 20.9088 20.9199 21.1428 21.3293 21.4675 21.5011 21.5902 22.1049 22.2542 22.5606 22.9846 23.3659 23.4548 23.5951 23.8282 24.0769 24.4573 24.8383 25.0288 25.3231 25.6794 26.2361 26.3833 26.7378 26.9094 27.1337 27.4357 28.0500 28.2974 28.6293 29.2196 29.3258 29.4887 30.2086 30.6288 30.7011 31.3679 31.7097 32.4716 32.7668 32.8810 32.9940 33.5591 34.0636 34.3842 34.3918 35.1124 35.2347 35.6276 36.1079 36.3179 37.2869 38.3444 38.6968 40.0757 40.3899 41.0838 41.9506 42.5408 43.1610 43.6453 43.9279 44.1133 44.9093 45.1823 45.2741 46.1256 46.2004 46.8771 47.0828 47.4195 47.9768 48.4129 48.7706 49.0019 49.2643 50.1470 50.1663 50.1879 50.4937 50.6199 50.8262 51.1772 51.2958 51.6409 51.8419 52.1109 52.2133 52.8790 52.9340 52.9945 53.0827 53.3712 53.4900 53.6402 53.7335 54.0599 54.5242 54.8808 55.1746 55.3640 55.3964 55.8180 56.1849 56.4019 57.4185 57.8512 57.9226 58.0957 58.5409 58.6495 59.3288 59.3849 60.0320 60.1081 60.4477 61.1271 61.1807 61.7784 62.0823 62.6530 62.7830 63.1386 63.6456 63.6498 64.2299 64.4825 64.5773 65.1994 65.4566 65.5468 65.9115 66.0093 66.4560 66.9631 66.9825 67.2320 67.5437 67.7085 67.9305 68.3983 68.6199 68.9941 69.4784 69.7438 69.8502 69.8688 70.2251 70.2688 70.7559 71.3335 71.4027 71.5921 72.0578 72.1073 72.8078 73.0199 73.1295 73.3827 73.8021 73.8304 74.0208 75.1025 75.4466 75.4714 75.7657 76.0038 76.0390 76.6387 76.9206 77.0881 77.4449 77.5274 78.0558 78.3086 78.5131 78.8074 79.1159 79.5649 79.6334 80.3761 80.5543 81.0650 81.1108 81.3208 81.9851 82.2250 82.3824 82.4552 82.9763 83.4098 83.6157 84.4831 84.6205 85.2733 85.4161 85.7203 85.9688 86.4486 87.0588 87.3928 87.8935 87.9440 88.2028 88.3894 88.8515 88.9766 89.1740 89.8428 90.0203 91.3162 92.0398 92.2760 92.9558 93.9590 94.5546 94.6577 95.0694 95.6609 95.7194 96.2603 96.9028 97.1438 97.4400 97.6136 98.8906 98.9767 99.9396 100.0809 100.6364 101.3704 101.6735 101.9195 102.1998 102.4613 103.0769 103.3407 103.8806 103.9167 104.7478 104.9475 105.3198 105.4331 105.8266 107.1720 107.7031 108.3682 109.1363 109.2043 110.8292 111.2088 112.1569 113.2154 114.5889 115.0870 116.6594 119.1085 125.3005 125.6784 127.0370 130.4087 134.2717 134.8941 135.5975 137.0956 137.8434 137.9770 138.0159 139.8292 142.3721 143.4400 144.1844 145.0178 145.5755 147.5964 147.8148 148.4182 148.5310 149.5787 151.3495 151.5189 152.3266 152.3478 152.9082 153.3314 153.8241 153.8552 153.9648 154.0805 154.6351 155.1792 155.8382 156.2769 157.0970 157.4153 157.7102 157.9357 158.2972 158.4062 158.5979 158.6883 159.1297 159.4831 159.6770 160.5272 160.9826 161.1334 161.5411 161.8082 162.0685 163.5298 163.8439 164.0661 164.1129 164.4615 164.5180 165.4120 165.9465 166.0932 166.3302 166.4197 166.6495 166.6817 167.0944 167.5870 168.1202 168.4688 169.0206 169.2226 169.3525 169.9447 170.2201 170.7535 171.2113 171.6002 172.0307 172.7773 172.8881 173.4033 173.6385 174.0712 174.3659 175.2519 175.4157 177.3136 177.4145 177.9357 178.7026 178.7672 178.9236 179.0359 179.5795 179.9308 180.1148 180.3367 180.4927 180.6901 182.4180 182.7106 183.0933 183.2737 184.1903 184.7059 186.5360 186.5472 187.0209 187.2863 187.6226 188.1704 190.3953 190.4527 190.9837 191.6624 192.3515 192.5350 192.8173 193.3569 195.1452 195.8218 196.5905 196.9198 197.1745 198.0275 198.7388 198.8884 199.2405 200.1440 200.4247 200.5279 200.7758 200.8832 201.6420 202.0023 202.0481 202.4186 202.6806 203.3393 203.6135 204.1370 204.5562 204.7965 204.9825 205.4128 205.7414 206.1220 206.2058 207.2207 207.4265 208.3114 208.6226 208.6778 208.7781 208.9878 209.7340 210.0913 210.4938 210.8486 211.0939 211.1774 211.6220 211.9917 212.2344 213.0527 213.4269 213.8678 214.4365 214.6602 215.0385 216.7113 217.2403 217.2556 217.5458 219.9120 219.9691 220.9186 221.8816 222.2235 222.8491 223.3837 223.5004 223.7088 223.9710 224.0461 224.4177 224.8080 225.2832 225.8840 225.9901 226.1582 226.6982 226.8088 227.2805 227.5320 227.8185 228.0659 228.3753 228.8480 229.1791 229.5726 229.9740 230.1977 230.4942 230.8101 231.7882 232.2450 233.2329 233.7703 233.9674 234.5545 234.8452 235.2315 235.9601 236.5703 237.3167 237.4155 237.4245 237.9711 238.6788 239.1470 239.2564 239.7764 240.4556 240.8003 243.4612 243.8938 243.9126 244.2323 245.0453 245.0588 245.3399 245.8491 246.2214 247.1041 247.8178 249.5239 253.3492 253.9452 255.4827 256.5994 262.1441 262.6309 262.7514 263.0510 264.2524 264.4867 264.9580 265.6769 266.8524 267.3211 267.4962 268.1478 268.5712 268.7205 268.8559 269.3782 271.6703 271.8263 274.7918 274.9310 275.7308 276.0294 280.5548 280.8224 282.7992 283.4731 284.0210 286.5379 286.8785 320.8519 321.2284 324.7610 327.0811 328.4811 330.5351 348.9055 350.4601 361.2052 361.5703 482.1260 513.1767 521.1120 567.2440 674.7679 790.5227 791.8485 793.4601 798.6614 799.9487 801.3458 803.9906 1944.8183 2306.0863 4055.0271 4056.7741 4061.8403 4063.5532 10459.8636 12339.3954 2.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S P C C C C H H H H H H H H H H H 0.260181 0.663231 -0.079323 -0.100737 -0.076278 -0.105942 0.219547 0.146246 0.146810 0.088824 0.087965 0.140111 0.151234 0.152536 0.080653 0.081010 0.143932 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S P C C C C H H H H H H H H H H H 0.935544 0.766721 0.049140 0.274044 0.053424 0.274678 -0.138452 -0.003228 -0.002763 -0.043466 -0.043314 -0.016209 -0.001743 -0.001696 -0.044616 -0.044582 -0.013480 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S P C C C C H H H H H H H H H H H 15.7398 14.3368 6.0793 6.1007 6.0763 6.1059 0.7805 0.8538 0.8532 0.9112 0.9120 0.8599 0.8488 0.8475 0.9193 0.9190 0.8561 16.0000 15.0000 6.0000 6.0000 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 0.2602 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