Orca 5.0.4 RELEASE 1 2 3 4 15s8p3d2f1g 20s14p4d2f1g 15s8p3d2f1g 7s3p2d1f 7s4p3d2f1g 9s6p4d2f1g 7s4p3d2f1g 4s3p2d1f 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 C P C C C C O H H H H H H H H H H H 1 2 1 1 1 1 3 4 4 4 4 4 4 4 4 4 4 4 107.02666099999999 AuxInfo=1/0/N:4,6,3,5,1,7,2/E:(1,2)(3,4)/CRV:5.3,6.1/rA:18nC3PCCCCO1HHHHHHHHHHH/rB:s1;s2;s3;s2;s5;s1;s1;s3;s3;s4;s4;s4;s5;s5;s6;s6;s6;/rC:-.0055,1.5341,-.1497;-.0751,-.0115,.8538;-.8366,-1.1844,-.3584;-2.3578,-1.0811,-.3495;1.7383,-.4163,.8119;2.3659,-.6378,-.5571;-.7394,1.8104,-1.0597;.7635,2.2564,.2057;-.5255,-2.1902,-.0639;-.4496,-1.0093,-1.3637;-2.686,-.0934,-.6679;-2.7963,-1.8099,-1.0316;-2.7653,-1.2674,.6442;1.879,-1.2955,1.4442;2.243,.3984,1.3391;2.2461,.2296,-1.2073;3.4353,-.8329,-.4651;1.9252,-1.4924,-1.0695; 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 466 RIJ-COSX (HFX calculated with COS-X)) on IntName C5H11OP_sp_orca HFTyp RHF Charge 0 Mult 1 NEL 64 Dim 742 ENuc 382.7791096903 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 4.972e-05 Time for diagonalization 0.143 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.106 sec Total time needed 0.252 sec 6 15 6 6 6 6 8 1 1 1 1 1 1 1 1 1 1 1 107.02666099999999 AuxInfo=1/0/N:4,6,3,5,1,7,2/E:(1,2)(3,4)/CRV:5.3,6.1/rA:18nC3PCCCCO1HHHHHHHHHHH/rB:s1;s2;s3;s2;s5;s1;s1;s3;s3;s4;s4;s4;s5;s5;s6;s6;s6;/rC:-.0055,1.5341,-.1497;-.0751,-.0115,.8538;-.8366,-1.1844,-.3584;-2.3578,-1.0811,-.3495;1.7383,-.4163,.8119;2.3659,-.6378,-.5571;-.7394,1.8104,-1.0597;.7635,2.2564,.2057;-.5255,-2.1902,-.0639;-.4496,-1.0093,-1.3637;-2.686,-.0934,-.6679;-2.7963,-1.8099,-1.0316;-2.7653,-1.2674,.6442;1.879,-1.2955,1.4442;2.243,.3984,1.3391;2.2461,.2296,-1.2073;3.4353,-.8329,-.4651;1.9252,-1.4924,-1.0695; 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 8 107.02666099999999 AuxInfo=1/0/N:4,6,3,5,1,7,2/E:(1,2)(3,4)/CRV:5.3,6.1/rA:18nC3PCCCCO1HHHHHHHHHHH/rB:s1;s2;s3;s2;s5;s1;s1;s3;s3;s4;s4;s4;s5;s5;s6;s6;s6;/rC:-.0055,1.5341,-.1497;-.0751,-.0115,.8538;-.8366,-1.1844,-.3584;-2.3578,-1.0811,-.3495;1.7383,-.4163,.8119;2.3659,-.6378,-.5571;-.7394,1.8104,-1.0597;.7635,2.2564,.2057;-.5255,-2.1902,-.0639;-.4496,-1.0093,-1.3637;-2.686,-.0934,-.6679;-2.7963,-1.8099,-1.0316;-2.7653,-1.2674,.6442;1.879,-1.2955,1.4442;2.243,.3984,1.3391;2.2461,.2296,-1.2073;3.4353,-.8329,-.4651;1.9252,-1.4924,-1.0695; -612.66409588 382.77910969 -995.44320557 -1599.64031407 604.19710851 -1224.33093786 611.66684199 2.00163039 32.000019032340 32.000019032340 64.000038064681 -18.848001393968 -1.197131956579 -20.045133350547 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 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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 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 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 -2145.1975 -544.6572 -297.2233 -295.0341 -294.7701 -294.6254 -294.2636 -193.8238 -139.3347 -139.3182 -139.3168 -34.5635 -26.2178 -25.3140 -22.5661 -20.9174 -20.6463 -17.9239 -15.9649 -15.6923 -15.1355 -14.8296 -14.3157 -13.6424 -13.2666 -12.9890 -12.6907 -12.4429 -12.0939 -10.8525 -9.5595 -8.3043 1.0574 1.8937 1.9668 2.3806 2.5164 2.9760 3.2422 3.3519 3.5202 3.6746 3.9729 4.1890 4.4509 4.5349 4.7149 5.0054 5.1054 5.6423 5.7489 5.8459 6.1610 6.2828 6.5558 7.3318 7.3765 7.5896 7.9214 8.3606 8.6528 8.7838 9.0860 9.3353 9.6165 9.9373 9.9914 10.1692 10.3148 10.6720 10.7865 11.0200 11.1284 11.2750 11.6852 11.7283 11.9556 11.9951 12.1401 12.2832 12.6268 13.1824 13.6478 13.9521 13.9988 15.0226 15.4195 15.6811 16.1770 16.5595 16.9053 17.0358 17.2578 17.4774 17.7735 17.9257 18.2068 18.4156 18.7941 19.0924 19.4740 19.5492 19.9595 20.1593 20.6175 20.8718 21.3217 21.4508 21.8421 21.9947 22.2676 22.4044 22.7065 23.2907 23.5977 23.7848 23.9005 23.9730 24.2710 24.6155 24.7556 25.0331 25.2417 25.4560 25.5890 25.7769 26.1576 26.3361 26.4278 26.6401 27.1274 27.1517 27.2756 27.6583 27.8060 28.0162 28.3443 28.5860 29.0028 29.2027 29.4798 29.6779 29.9186 30.2774 30.4813 30.7644 31.0378 31.4524 31.9546 32.0559 32.3363 32.4645 32.8837 33.4475 33.6574 34.0928 34.3631 35.0743 35.2596 35.7757 36.1171 36.4046 36.4758 36.9097 37.0655 37.3343 37.7992 38.3465 38.5026 38.8452 39.3932 39.9052 40.2306 40.5668 40.9373 41.0050 41.1743 41.9516 42.1143 42.4864 42.9600 42.9750 43.2738 43.4377 43.8271 44.0039 44.5677 44.9985 45.4062 45.7009 46.0550 46.2601 46.8744 47.5571 47.6914 48.2694 49.0389 50.3910 50.6710 51.5208 52.5293 52.8943 53.1412 53.3806 53.9910 54.2970 54.4351 54.7982 54.9878 55.2165 55.3665 56.3795 56.8437 57.2041 57.5205 57.6187 57.7993 58.0900 58.5193 59.2042 59.2942 59.5719 59.5999 60.2074 60.3659 60.4956 60.8160 60.8477 61.0462 61.3605 61.5327 61.7483 61.9267 62.1328 62.3838 62.5206 62.8855 62.9980 63.1856 63.4865 63.6229 63.8505 64.1434 64.6011 64.7163 65.0002 65.1827 65.3879 65.8058 65.9409 66.0449 66.3063 66.8519 66.9701 67.4960 68.4234 68.6486 68.8140 69.0181 69.5137 69.9332 70.1557 70.5375 70.7851 71.3048 71.4160 71.7535 72.1509 72.5412 73.1064 73.2679 73.4555 73.8848 74.2451 74.6888 75.0281 75.2563 75.7504 75.9827 76.3424 76.4513 76.6058 76.9179 77.4323 77.8154 77.9869 78.4334 78.7733 79.0943 79.2516 79.6578 79.9398 80.1410 80.5596 80.8264 81.2739 81.8190 82.2672 82.6309 82.6845 82.8191 83.0013 83.1537 83.5799 83.6167 83.9042 84.5274 85.0871 85.1968 85.4366 85.9502 86.4488 86.7429 87.4483 87.9129 87.9932 88.5031 88.6682 89.0007 89.3498 89.5730 89.7435 89.9840 90.3931 90.8384 91.0935 91.7124 91.9625 92.1261 92.5237 92.6810 93.3109 94.0622 94.3668 94.7299 95.1364 95.2607 95.5325 95.8390 96.0426 96.7151 96.8295 97.2186 97.5045 97.7170 98.0823 99.0386 99.5676 99.9072 100.5222 101.0703 101.8345 102.4293 102.4867 103.4655 103.7227 104.3338 104.5586 104.8880 105.7926 106.0305 106.3573 107.1546 107.4285 107.9523 108.5167 108.8548 108.9869 109.2912 109.9301 110.4549 110.8767 110.9749 111.4561 111.6896 111.9126 112.2221 112.5847 112.8766 113.1969 113.3414 114.0725 114.5230 114.6306 115.7410 116.5542 117.6288 117.8273 118.9098 120.0414 121.0294 121.5147 124.4873 124.6504 124.9247 125.2958 125.4433 128.7860 130.7030 130.7671 132.8754 134.0055 134.8441 135.9029 136.8026 138.0588 139.2666 143.8897 144.9378 145.7130 146.2432 146.8166 147.1040 147.6310 148.3955 148.7854 148.8434 149.2819 150.2493 152.6949 153.8365 154.9459 155.1361 155.7427 156.1958 156.9938 157.1153 157.3237 158.2701 158.9178 159.1443 159.6190 160.3019 160.8377 161.8625 162.0534 162.5969 163.0237 163.4856 164.0933 164.2917 164.4378 164.5351 164.9700 165.3825 165.7558 165.9454 166.3712 166.5627 166.8192 167.0172 167.1780 167.2602 167.6253 167.8424 168.0139 168.2323 168.6812 168.9491 169.5029 170.0180 170.5821 171.2939 171.5575 172.0817 172.3625 172.6970 172.8969 173.3840 173.7237 173.8247 174.3560 174.4663 174.8141 175.1749 175.4762 175.5403 176.0174 176.3683 176.4413 176.9900 177.4603 177.6716 178.0151 178.2882 178.5029 178.8761 179.2402 179.6699 179.9116 180.2962 180.9765 181.4752 181.8550 182.2221 182.6495 182.9478 183.3826 183.7471 184.5789 184.9002 185.1684 185.5955 186.2488 186.6753 186.8562 186.9607 187.8972 188.4284 188.8756 189.1903 189.5723 189.8878 190.0013 190.1757 190.3456 190.5441 191.6702 191.7077 192.9464 193.0742 193.9266 194.7607 194.7837 195.6537 196.2435 196.8803 197.7734 198.4182 198.8316 199.9470 200.6647 200.8726 202.5732 203.0234 203.5401 204.0411 204.3040 204.6652 204.9489 206.0233 206.8671 207.9391 208.1314 208.3802 208.5564 208.6830 209.2369 209.7098 209.7912 210.3040 210.4085 210.4958 211.0491 211.3773 211.4966 211.9113 212.1442 212.8847 212.9824 213.3396 213.4808 213.7555 213.8685 214.4827 214.6154 214.9478 215.8436 216.0306 216.3972 216.7876 216.8575 217.2649 217.6766 218.1299 218.1737 218.4716 219.2327 219.5794 219.6255 220.2417 220.4681 220.5844 220.9400 221.2561 221.9890 222.4431 222.6139 223.0555 223.3585 224.0034 225.4894 225.6937 226.1822 226.9372 227.3629 227.6099 228.7428 229.1024 230.0990 230.6491 231.8985 232.4788 233.0022 233.7076 233.9795 234.0591 234.3061 234.5070 234.8507 235.0416 235.2909 235.3972 235.5541 235.8023 236.3991 236.5703 236.7977 237.1571 237.4583 237.9415 238.3093 238.9127 239.2464 239.3974 239.4222 239.8344 240.2651 240.6150 241.1121 241.8143 243.1709 243.8278 244.4143 244.7976 246.4296 246.6135 246.7103 247.0187 247.1025 248.6832 249.0431 249.2758 249.5155 249.8580 251.8476 251.9250 252.1609 252.2802 252.6567 253.0121 253.0663 253.4277 254.2883 254.3924 255.3611 255.6322 256.2070 256.6132 263.6448 264.2731 266.6122 267.8022 268.1676 269.4626 270.6667 271.1528 271.7256 272.0762 272.4148 272.7473 273.0865 273.4296 275.7236 275.8822 276.5708 276.7843 276.9531 277.4680 278.3266 279.0902 279.4671 279.5276 281.2221 281.4869 281.9604 282.1700 284.7454 285.5558 288.3583 288.7200 289.4192 289.6256 289.7157 291.2342 291.4245 295.8455 296.3691 297.8244 298.5225 309.8052 310.0125 320.0057 322.9325 330.3292 331.1128 332.0156 333.0279 335.4108 336.7044 337.6103 338.9707 340.5916 341.1473 342.5660 345.7202 357.9611 360.5907 369.0416 369.9540 370.5145 375.1510 394.7235 404.1537 514.6468 521.1927 528.0045 583.5862 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