Orca 5.0.2 RELEASE 1 2 3 4 11s6p2d1f 5s2p1d 11s6p2d1f 11s6p2d1f 5s3p2d1f 3s2p1d 5s3p2d1f 5s3p2d1f 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 N H C H C C H H H O N H C H C C H H H O H H N H C H C C H H H O O H 1 2 3 2 3 3 2 2 2 4 1 2 3 2 3 3 2 2 2 4 2 2 1 2 3 2 3 3 2 2 2 4 4 2 214.11399999999998 AuxInfo=1/0/N:5,15,27,3,13,25,6,16,28,1,11,23,10,20,33,32/CRV:7.3,8.3,9.3,10.4,13.1,14.1,16.1/rA:34N4HCHCC3HHHO1NHCHCC3HHHO1HHNHCHCC3HHHO1OH/rB:s1;s1;s3;s3;s3;s5;s5;s5;s6;s6;s11;s11;s13;s13;s13;s15;s15;s15;s16;s1;s1;s16;s23;s23;s25;s25;s25;s27;s27;s27;s28;s28;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Method DFT(GTOs) Exchange WB97X-V Correlation WB97X-V PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.167000 ScalDFX 0.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.833000 Range separation parameter mu (erf(mu*r12)/r12) 0.300000 RI-approximation to the Coulomb term is turned on functions 982 RIJ-COSX (HFX calculated with COS-X)) on IntName AAA-H_cc_044_OptFreq HFTyp RHF Charge 1 Mult 1 NEL 124 Dim 748 ENuc 1208.7734139745 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) 2.000e-06 Converg. threshold II (energy diff.) 1.000e-09 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 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-12 Eh TCut 1.000e-14 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-09 Eh 1-El. energy change 1.000e-06 Eh TolG 2.000e-06 TolX 2.000e-06 TolErr 1.000e-08 Smallest eigenvalue 6.708e-05 Time for diagonalization 0.103 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.231 sec Total time needed 0.345 sec Method DFT(GTOs) Exchange WB97X-V Correlation WB97X-V PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.167000 ScalDFX 0.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.833000 Range separation parameter mu (erf(mu*r12)/r12) 0.300000 RI-approximation to the Coulomb term is turned on functions 982 RIJ-COSX (HFX calculated with COS-X)) on IntName AAA-H_cc_044_OptFreq HFTyp RHF Charge 1 Mult 1 NEL 124 Dim 748 ENuc 1208.7725026323 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 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 2.000e-06 Converg. threshold II (energy diff.) 1.000e-09 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 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-12 Eh TCut 1.000e-14 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-09 Eh 1-El. energy change 1.000e-06 Eh TolG 2.000e-06 TolX 2.000e-06 TolErr 1.000e-08 Smallest eigenvalue 6.708e-05 Time for diagonalization 0.092 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.072 sec Total time needed 0.170 sec 7 1 6 1 6 6 1 1 1 8 7 1 6 1 6 6 1 1 1 8 1 1 7 1 6 1 6 6 1 1 1 8 8 1 214.11399999999998 AuxInfo=1/0/N:5,15,27,3,13,25,6,16,28,1,11,23,10,20,33,32/CRV:7.3,8.3,9.3,10.4,13.1,14.1,16.1/rA:34N4HCHCC3HHHO1NHCHCC3HHHO1HHNHCHCC3HHHO1OH/rB:s1;s1;s3;s3;s3;s5;s5;s5;s6;s6;s11;s11;s13;s13;s13;s15;s15;s15;s16;s1;s1;s16;s23;s23;s25;s25;s25;s27;s27;s27;s28;s28;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1 1 wB97X-D3BJ Opt Freq def2-TZVPP def2/J RIJCOSX VeryTightSCF PAL8 defgrid3 VeryTightOpt maxcore 4096 geom MaxIter 300 # MaxStep 0.1 Calc_Hess true Recalc_Hess 10 chelpg grid 0.1 rmax 3.0 -819.412220854907 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 N H C H C C H H H O N H C H C C H H H O H H N H C H C C H H H O O H 0.612735 0.044056 -0.064390 0.025593 0.039927 -0.387166 0.029769 0.036263 0.021844 0.111821 0.335143 -0.002776 -0.114384 0.038377 0.029409 -0.343358 0.030019 0.016373 0.024015 0.066268 -0.007279 0.051233 0.368078 0.002961 -0.111898 0.031670 0.033923 -0.428302 0.027413 0.029511 0.006479 0.133493 0.385963 -0.072779 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 N H C H C C H H H O N H C H C C H H H O H H N H C H C C H H H O O H 7.0541 0.7758 6.0089 0.8678 6.2685 5.8173 0.8689 0.8793 0.8909 8.3256 7.1681 0.8145 5.9665 0.8832 6.3121 5.7171 0.8658 0.8987 0.8857 8.4794 0.7493 0.7679 7.1244 0.8052 5.9665 0.8874 6.2937 5.6869 0.8762 0.8650 0.9179 8.3004 8.2582 0.7530 7.0000 1.0000 6.0000 1.0000 6.0000 6.0000 1.0000 1.0000 1.0000 8.0000 7.0000 1.0000 6.0000 1.0000 6.0000 6.0000 1.0000 1.0000 1.0000 8.0000 1.0000 1.0000 7.0000 1.0000 6.0000 1.0000 6.0000 6.0000 1.0000 1.0000 1.0000 8.0000 8.0000 1.0000 -0.0541 0.2242 -0.0089 0.1322 -0.2685 0.1827 0.1311 0.1207 0.1091 -0.3256 -0.1681 0.1855 0.0335 0.1168 -0.3121 0.2829 0.1342 0.1013 0.1143 -0.4794 0.2507 0.2321 -0.1244 0.1948 0.0335 0.1126 -0.2937 0.3131 0.1238 0.1350 0.0821 -0.3004 -0.2582 0.2470 3.5906 0.9766 3.9616 1.0067 3.9430 4.3176 1.0103 1.0041 1.0020 2.1975 3.1048 1.0191 3.8283 0.9990 3.9608 4.1781 1.0059 1.0015 0.9962 2.0228 1.0290 0.9954 3.2322 1.0411 3.8526 1.0154 3.9131 4.3243 1.0033 1.0113 1.0063 2.1958 2.2453 1.0119 3.5906 0.9766 3.9616 1.0067 3.9430 4.3176 1.0103 1.0041 1.0020 2.1975 3.1048 1.0191 3.8283 0.9990 3.9608 4.1781 1.0059 1.0015 0.9962 2.0228 1.0290 0.9954 3.2322 1.0411 3.8526 1.0154 3.9131 4.3243 1.0033 1.0113 1.0063 2.1958 2.2453 1.0119 -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 0.9410 0.8712 0.8678 0.9195 0.9901 1.0017 0.9266 0.9669 0.9773 0.9837 2.0508 1.2271 0.9446 0.9110 0.9937 0.9458 0.9267 0.9810 0.9866 1.0011 1.7781 1.3909 0.1224 0.9091 0.9312 0.9930 0.9495 0.9366 0.9738 0.9796 0.9851 2.0618 1.2817 0.9487 0 1 0 2 0 20 0 21 2 3 2 4 2 5 4 6 4 7 4 8 5 9 5 10 10 11 10 12 12 13 12 14 12 15 14 16 14 17 14 18 15 19 15 22 19 20 22 23 22 24 24 25 24 26 24 27 26 28 26 29 26 30 27 31 27 32 32 33 1.0000000 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 N H C H C C H H H O N H C H C C H H H O H H N H C H C C H H H O O H -0.054140 0.224228 -0.008876 0.132180 -0.268476 0.182724 0.131090 0.120745 0.109145 -0.325575 -0.168069 0.185540 0.033509 0.116824 -0.312139 0.282944 0.134164 0.101337 0.114322 -0.479420 0.250744 0.232090 -0.124386 0.194769 0.033479 0.112552 -0.293736 0.313095 0.123758 0.135034 0.082122 -0.300372 -0.258245 0.247041 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 18.83 52.28 68.24 74.19 77.78 88.45 112.40 166.29 179.83 232.19 235.59 239.95 258.14 266.46 290.09 291.15 311.22 341.07 368.41 381.89 397.61 417.81 447.60 504.32 529.67 601.23 618.31 641.55 656.57 683.09 729.81 761.88 774.91 789.07 800.09 832.85 862.19 907.19 957.29 978.87 992.64 1003.03 1085.04 1107.24 1121.18 1123.67 1135.23 1161.43 1181.82 1207.16 1224.24 1237.75 1304.28 1318.68 1341.48 1351.15 1367.52 1387.17 1407.51 1434.49 1435.18 1438.68 1460.89 1467.41 1476.65 1494.50 1498.55 1500.12 1504.52 1516.72 1517.26 1522.13 1546.28 1624.19 1686.60 1709.28 1799.48 1859.64 3076.40 3079.34 3088.15 3118.58 3153.97 3155.88 3163.20 3168.54 3171.10 3175.89 3181.29 3187.34 3193.50 3454.71 3544.14 3553.88 3600.23 3795.76 0.002334 0.005539 0.000966 0.009898 0.002773 0.000976 0.001381 0.003286 0.007599 0.000054 0.000977 0.000370 0.001655 0.000608 0.001888 0.000950 0.007540 0.000045 0.000820 0.001023 0.001320 0.001397 0.002304 0.002807 0.001864 0.004683 0.007602 0.003715 0.009860 0.005781 0.000381 0.000473 0.006000 0.000863 0.003130 0.001834 0.000484 0.000294 0.001479 0.001011 0.002990 0.001337 0.000924 0.001161 0.000520 0.000313 0.001331 0.001035 0.008297 0.005369 0.001770 0.002698 0.000003 0.004514 0.000746 0.000671 0.000037 0.000482 0.001913 0.001316 0.001070 0.001076 0.002200 0.014826 0.001590 0.000202 0.000400 0.000466 0.004512 0.001388 0.001705 0.000637 0.001593 0.001357 0.004244 0.023206 0.014350 0.009269 0.000082 0.000137 0.000084 0.000092 0.000335 0.000052 0.000154 0.000005 0.000038 0.000122 0.000509 0.006329 0.004936 0.001585 0.002482 0.001671 0.000645 0.002482 0.026498 -0.012582 -0.038389 0.008412 0.071259 0.019751 0.013911 -0.027468 -0.004209 0.098866 0.009907 -0.005018 0.000120 0.049871 0.016914 0.001549 -0.026958 -0.015719 -0.006249 -0.019275 -0.031151 -0.053209 0.021252 0.001848 0.083965 -0.015770 -0.017321 0.003270 0.003864 0.005350 -0.019931 0.011305 -0.021265 0.006174 -0.013614 0.012124 -0.007958 -0.009766 0.038679 0.017324 -0.011669 -0.013111 0.038215 0.009200 0.018515 0.019236 -0.023068 0.006938 0.061959 -0.006632 0.060477 -0.000222 0.001392 -0.006532 0.028524 -0.002514 -0.000049 0.022256 -0.022605 0.004054 0.034648 0.007093 -0.008335 -0.029639 -0.008681 0.021044 -0.041477 -0.016809 0.017363 0.039414 -0.029839 0.019053 -0.038410 -0.015662 0.011959 -0.014733 -0.030548 -0.059438 -0.021109 0.080788 0.025084 0.059303 0.013090 0.005185 -0.098892 0.000734 -0.008958 0.015552 0.045744 -0.058710 -0.004543 -0.009341 -0.016525 -0.021347 0.003789 0.001829 0.028996 -0.060438 -0.038814 -0.021066 0.004845 0.019900 0.027729 0.047327 -0.011030 -0.006430 -0.020410 -0.037099 -0.018495 -0.001373 0.011828 -0.016895 0.001273 -0.002608 0.037744 0.005298 -0.005110 0.031516 0.003562 -0.002291 -0.054189 -0.006536 -0.003356 -0.034312 0.005485 -0.011388 0.017065 0.024501 -0.005686 -0.031633 -0.000809 0.012657 -0.010672 0.001106 0.020117 0.014495 -0.008277 0.005850 0.032189 0.011066 0.013115 -0.013511 0.027156 0.010744 -0.075791 0.028056 -0.042015 0.070523 -0.019526 -0.003776 -0.041201 0.006776 -0.005188 0.051794 -0.003319 0.002152 0.001386 0.000046 -0.001015 -0.064590 0.015078 -0.010718 -0.019158 0.016323 -0.010612 0.023380 -0.004509 0.010194 -0.001169 -0.000534 0.005904 0.011483 -0.007880 0.016981 -0.043637 -0.001820 -0.002281 0.006976 -0.024999 0.025348 0.026464 -0.011595 -0.015336 0.023969 -0.018545 0.012555 0.015462 0.034025 -0.028348 -0.092999 0.064010 -0.045604 -0.034451 -0.016041 0.012090 -0.010898 -0.006843 -0.006061 -0.008613 0.017110 0.005788 -0.000387 0.017436 -0.012705 0.064951 0.016303 -0.005278 0.032970 -0.016377 -0.005700 -0.037939 -0.000560 -0.016292 -0.012687 -0.005309 0.021162 -0.026767 -0.026981 0.012199 -0.010767 -0.027469 -0.022047 0.052025 0.003519 0.039055 -0.143181 0.013309 -0.050285 0.087689 -0.072617 -0.037253 0.016581 -0.053813 0.078088 0.006258 0.001234 0.006454 -0.007951 0.002574 0.008174 0.006672 -0.002796 0.005627 -0.005902 -0.001526 -0.007429 0.014907 0.008718 -0.006039 0.000100 -0.000196 0.007199 0.009430 0.007930 -0.001590 -0.000076 -0.001579 0.001431 0.005441 0.001284 0.002551 -0.002748 -0.002695 -0.010362 0.021623 -0.006210 -0.001719 -0.079255 -0.006868 0.000244 0.069960 -0.003527 -0.005446 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134.3250 134.7814 135.0750 135.5446 135.9300 136.5868 137.0368 137.4254 137.5235 138.2382 138.7129 139.2816 139.6426 139.8381 140.0472 140.0590 140.4273 140.6348 140.9115 141.2217 141.3105 141.6824 142.1993 142.2393 142.8142 143.0455 143.4036 143.8588 144.2357 144.7146 144.9197 145.2687 145.4134 145.6560 145.7990 146.2285 146.3861 146.5770 146.8666 147.1571 147.2525 148.1679 148.2624 148.5927 148.8712 149.1702 149.3645 149.5685 149.7004 150.1041 150.9519 151.5249 151.7706 152.0742 152.2440 152.5914 152.7105 153.2249 153.3621 153.5604 153.9173 154.1808 154.6210 154.7482 155.3791 155.6132 155.9107 156.5888 156.9707 157.1645 157.6418 157.9534 158.3250 159.0523 159.6783 161.2252 162.1695 162.7718 163.1666 163.7399 163.7990 164.2849 167.1473 167.5369 168.3281 170.1334 170.6721 172.3139 172.8813 173.1148 173.2146 173.6417 174.6900 175.8304 175.9463 176.0284 177.1671 177.5212 177.8657 178.8892 179.0392 179.9799 180.6006 182.4626 182.9302 183.0738 185.0767 185.7173 186.3578 186.7733 186.8686 187.8896 189.8186 192.9536 193.3907 193.8418 195.1032 198.1666 200.5700 202.5126 204.9514 625.5786 629.4752 630.2385 636.1700 636.8467 638.2753 643.0063 643.2052 645.9940 895.2042 898.1054 902.7190 1193.6075 1196.0035 1196.3100 1197.3087 1.0000000 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 N H C H C C H H H O N H C H C C H H H O H H N H C H C C H H H O O H -0.054141 0.224228 -0.008875 0.132179 -0.268476 0.182727 0.131090 0.120744 0.109144 -0.325578 -0.168068 0.185540 0.033511 0.116822 -0.312141 0.282948 0.134164 0.101338 0.114322 -0.479424 0.250745 0.232090 -0.124386 0.194769 0.033479 0.112551 -0.293736 0.313095 0.123758 0.135033 0.082123 -0.300372 -0.258244 0.247040 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 N H C H C C H H H O N H C H C C H H H O H H N H C H C C H H H O O H 0.612735 0.044056 -0.064390 0.025593 0.039927 -0.387166 0.029769 0.036263 0.021844 0.111819 0.335143 -0.002776 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0.9930 0.9495 0.9366 0.9738 0.9796 0.9851 2.0618 1.2817 0.9487 0 1 0 2 0 20 0 21 2 3 2 4 2 5 4 6 4 7 4 8 5 9 5 10 10 11 10 12 12 13 12 14 12 15 14 16 14 17 14 18 15 19 15 22 19 20 22 23 22 24 24 25 24 26 24 27 26 28 26 29 26 30 27 31 27 32 32 33 -0.062850485 -819.412220851286 9.94752 -7.83888 2.10864 6.30761 -5.48753 0.82009 -4.00564 4.70703 0.70139 2.36873 6.02082 298.15 1.00 232.26 -819.41222085 0.29470167 0.01465927 0.00141627 0.00141627 -819.10002737 0.01749181 0.29470167 0.31219348 -819.10002737 0.00094421 -819.09908316