Orca 5.0.4 RELEASE 1 2 3 4 5 35s16p2d 5s2p 18s5p2d 18s5p2d 18s5p2d 5s4p2d 3s2p 4s3p2d 4s3p2d 4s3p2d 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 S S H N N O O C C C C C C C C C C N N C N C C N C C H H H H H H H H H H H H H 1 1 2 3 3 4 4 5 5 5 5 5 5 5 5 5 5 3 3 5 3 5 5 3 5 5 2 2 2 2 2 2 2 2 2 2 2 2 2 360.3294999999999 AuxInfo=1/0/N:11,9,13,10,14,12,8,15,25,17,23,16,26,20,22,5,4,19,21,18,24,7,6,2,1/E:(2,3)(4,5)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,22.1,23.1,24.1,25.1/rA:39nS1S1HNNO1O1CC3C3C3C3C3C3C3C3C3NNC3NC3C3NC3C3HHHHHHHHHHHHH/rB:;;;;;;;;s9;s3s9;s8s10;s11;s12s13;s8;s7s15;s5s15;s16;s17;s2s18s19;;s1s21;s4s21;s22;s8s23;s6s24s25;s21;s19;s4;s4;s5;s5;s24;s18;s8;s9;s10;s13;s14;/rC:4.2281,-4.0104,-2.1411;-5.7907,-1.5528,-1.2508;1.1838,3.879,2.4841;1.194,-.1458,-1.8355;-1.9735,-3.1639,1.4183;.7948,-3.6594,1.3315;-1.4043,.5994,-1.4302;-.1393,-1.045,.6945;1.9032,2.016,1.6939;1.5608,.7637,1.2073;.9183,2.8982,2.1072;.2306,.3705,1.1192;-.4112,2.51,2.0375;-.7486,1.258,1.5514;-1.5307,-1.1862,.1257;-2.031,-.2966,-.8659;-2.3506,-2.21,.5515;-3.3708,-.4583,-1.22;-3.6435,-2.2827,.0997;-4.2181,-1.4122,-.7782;2.5223,-2.0222,-1.8284;2.9942,-3.2211,-1.3852;1.5117,-1.2989,-1.2442;2.3464,-3.6877,-.2953;.9197,-1.7746,-.0915;1.3046,-3.0591,.3813;2.9807,-1.6778,-2.6577;-4.2538,-3.0219,.4119;1.6093,.0921,-2.7186;.2962,.301,-1.6035;-.9723,-3.3624,1.5303;-2.6027,-3.9225,1.6131;2.6347,-4.5886,.0569;-3.7326,.1933,-1.901;-.1606,-1.5893,1.6444;2.9479,2.3004,1.7503;2.3435,.081,.8984;-1.1933,3.1863,2.3631;-1.7923,.9685,1.5081; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 0.804000 XMuePBE 0.219520 Correlation PBE PBE beta parameter CBetaPBE 0.066725 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.250000 ScalDFX 0.750000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF NL short-range parameter 6.900000 RI-approximation to the Coulomb term is turned on functions 4315 RIJ-COSX (HFX calculated with COS-X)) on IntName 3b-f__TDDFT HFTyp RHF Charge 0 Mult 1 NEL 194 Dim 709 ENuc 2508.6895543182 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 1 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 4.468e-07 Time for diagonalization 0.063 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.057 sec Total time needed 0.124 sec PBE0 aug-cc-pVDZ AutoAux D4 VeryTightSCF pal nproc 22 end %basis PCDTrimAuxJ Coulomb PCDTrimAuxJK Coulomb PCDTrimAuxC Coulomb PCDThresh -1 end 0 1 maxcore 10000 %tddft nroots 200 maxdim 100 DoNTO true NTOStates 1,2,3,4,5,6,7,8,9,10 360.3294999999999 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45.0298 45.3931 45.4632 45.6013 45.7613 46.0389 46.1796 46.3354 46.4026 46.6775 46.8579 47.1349 47.2412 47.5417 47.6129 47.8081 47.8881 47.9145 48.1700 48.2539 48.6887 48.7717 49.1032 49.1515 49.3157 49.4356 49.6662 49.7655 50.0138 50.2955 50.3891 50.6604 50.8429 50.9622 51.1987 51.4322 51.5232 51.9408 52.0809 52.1114 52.3325 52.6135 52.7658 53.0422 53.0648 53.3784 53.6168 53.7264 53.9611 54.1814 54.4203 54.7543 54.9304 54.9837 55.0760 55.3048 55.3661 55.4874 55.9058 55.9447 56.1765 56.3993 56.7218 56.7640 56.8779 57.0578 57.1233 57.4774 57.5870 57.8296 58.0504 58.2518 58.5748 58.8160 58.8519 58.8843 59.2332 59.5801 59.7191 59.8800 60.1012 60.2093 60.7143 60.7501 61.0975 61.2077 61.3742 61.5921 61.7578 62.0689 62.2535 62.3521 62.6253 62.8748 62.9810 63.2431 63.7448 63.9169 64.2584 64.5962 64.7347 65.1285 65.3639 65.5967 65.7519 66.1195 66.3480 66.3935 66.7294 66.7644 67.0753 67.5167 67.7499 68.0131 68.2358 68.5122 68.6254 68.7893 68.8764 69.0893 69.3253 69.4725 69.6274 69.7130 69.7642 69.8706 70.3576 70.4404 70.6093 71.2749 71.4348 72.1287 72.2962 72.4717 73.1745 73.2738 73.5385 73.7278 74.0129 74.2967 74.8027 74.8887 75.8707 76.1918 76.6560 77.4234 78.5271 78.6610 78.8861 79.1365 79.8279 80.0579 80.3694 80.8874 80.9417 82.0249 82.1826 83.6171 83.9874 84.4908 85.2207 85.3306 85.6780 86.6071 86.8643 88.0143 88.5732 90.2746 90.4331 91.2499 93.4011 94.8295 95.2278 95.4213 95.7694 96.5093 97.2289 97.4590 97.7220 98.2176 98.5422 99.1056 99.5013 100.0333 102.2921 103.8349 104.1268 105.0994 106.2586 107.2509 110.5883 121.9105 128.6912 130.2043 133.5636 -0.0000000 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 34 35 36 37 38 S S H N N O O C C C C C C C C C C N N C N C C N C C H H H H H H H H H H H H H -0.203550 -0.199275 -0.615973 -0.024066 -0.056081 -0.895628 -0.940931 1.178396 -0.454315 1.169464 0.589113 1.381176 -0.496410 1.122761 1.407383 0.135445 0.309265 -0.355915 -0.416995 0.448429 -0.268365 0.440745 -0.617533 -0.446483 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7.3559 7.4170 5.5516 7.2684 5.5593 6.6175 7.4465 4.6726 5.2645 1.1009 1.0629 1.1280 0.9343 1.0190 1.0924 1.0285 1.0558 1.5361 1.7173 1.9183 1.7048 1.9552 16.0000 16.0000 1.0000 7.0000 7.0000 8.0000 8.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 7.0000 7.0000 6.0000 7.0000 6.0000 6.0000 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 1.0000 1.0000 1.0000 -0.2036 -0.1993 -0.6160 -0.0241 -0.0561 -0.8956 -0.9409 1.1784 -0.4543 1.1695 0.5891 1.3812 -0.4964 1.1228 1.4074 0.1354 0.3093 -0.3559 -0.4170 0.4484 -0.2684 0.4407 -0.6175 -0.4465 1.3274 0.7355 -0.1009 -0.0629 -0.1280 0.0657 -0.0190 -0.0924 -0.0285 -0.0558 -0.5361 -0.7173 -0.9183 -0.7048 -0.9552 1.8083 1.8132 0.4538 2.9757 3.0041 1.3914 1.4760 -0.1203 3.0574 -3.2316 3.0576 4.5833 3.2048 -3.9503 1.3680 2.3926 -1.8303 2.6825 2.6943 3.0741 2.5583 3.0625 0.9352 2.7670 1.6902 -0.4064 0.8807 0.8741 0.8734 0.8570 0.9956 0.8566 0.8857 0.8898 0.6814 0.4526 -0.1917 0.4620 -0.2227 1.8083 1.8132 0.4538 2.9757 3.0041 1.3914 1.4760 -0.1203 3.0574 -3.2316 3.0576 4.5833 3.2048 -3.9503 1.3680 2.3926 -1.8303 2.6825 2.6943 3.0741 2.5583 3.0625 0.9352 2.7670 1.6902 -0.4064 0.8807 0.8741 0.8734 0.8570 0.9956 0.8566 0.8857 0.8898 0.6814 0.4526 -0.1917 0.4620 -0.2227 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 1.8310 1.8617 0.2187 0.2542 -0.1203 0.1432 1.1460 -0.2415 1.0763 0.9452 0.1097 -0.4477 1.2163 0.1180 1.0005 1.0455 -0.1143 0.1331 1.2172 0.1696 0.3513 -0.1062 -0.1575 1.3554 -0.1696 0.2989 -0.3157 0.1759 0.5901 -1.6167 -0.2848 2.4266 0.6750 -1.9646 1.4175 -0.5801 -0.2994 0.1611 0.1125 -0.4590 0.8635 0.4632 -0.3688 -0.7789 -0.9056 0.9603 1.7771 -1.6475 0.2697 0.3080 -0.2854 0.9708 0.1103 -0.6459 1.0245 -0.1422 -1.5971 0.2027 -0.1917 0.2249 -0.2007 0.5030 -1.5099 -0.3600 0.9602 1.7407 -0.5868 -0.1737 0.2298 -0.1080 0.2053 -0.1037 -1.5053 0.8084 -0.1943 0.1729 -0.3288 0.4309 1.1269 0.1077 1.3624 0.9224 -0.1406 0.3048 -0.1489 0.1064 0.1097 -0.2250 1.0055 0.1138 -0.1682 0.3535 -0.1352 -0.3813 0.4105 -1.6854 0.4318 -1.5785 0.4811 0.1762 -0.1729 0.7637 0.1702 0.1142 -0.1834 0.4670 -0.1069 -0.5716 0.9420 -0.2464 0.1826 -0.2397 0.8570 -0.1281 0.2472 -0.2914 0.1166 0.3395 -0.1453 -0.2886 -0.3292 0.8890 1.1043 0.9503 1.1292 -0.1342 -0.1295 0.9294 0.5486 0.1684 1.0842 -0.1747 0.8486 0.1109 -0.2250 -0.1432 -0.1403 -0.5856 -0.6810 0.4785 0.3361 0.4710 1.1220 -0.6150 -0.1142 -0.1006 0.1447 0.3797 -0.1453 -0.1045 -0.1632 -0.1235 -0.1031 0.1376 0 21 1 19 2 8 2 12 3 9 3 11 3 22 3 24 3 28 3 29 4 7 4 14 4 16 4 24 4 30 4 31 5 7 5 16 5 25 5 30 6 7 6 11 6 14 6 15 6 17 6 22 6 24 6 29 7 8 7 9 7 10 7 11 7 12 7 13 7 14 7 15 7 16 7 17 7 21 7 22 7 24 7 29 7 34 7 36 7 38 8 9 8 10 8 11 8 12 8 22 8 35 8 36 8 38 9 10 9 11 9 12 9 13 9 15 9 22 9 24 9 25 9 35 9 36 9 38 10 11 10 12 10 13 10 22 10 35 10 36 10 37 10 38 11 12 11 13 11 15 11 22 11 24 11 34 11 36 11 37 11 38 12 13 12 14 12 15 12 16 12 22 12 36 12 37 12 38 13 14 13 16 13 24 13 25 13 36 13 37 13 38 14 15 14 16 14 18 14 19 14 22 14 24 14 25 14 27 14 30 14 34 14 38 15 16 15 17 15 19 15 24 15 29 15 38 16 17 16 18 16 19 16 22 16 24 16 27 16 34 16 38 17 19 17 33 18 19 18 27 19 27 19 33 20 21 20 22 20 24 20 26 21 22 21 23 21 24 21 25 21 26 21 32 22 24 22 25 22 36 23 24 23 25 23 32 24 25 24 28 24 29 24 30 24 34 25 30 25 32 25 36 28 29 30 31 30 34 SINGLET 1 0.145755 93 93 93 94 95 95 a a a a a a 97 98 99 97 97 99 a a a a a a 0.428250 0.122635 0.179504 0.039486 0.161437 0.020538 -0.65440817 0.35019328 0.42367873 -0.19871155 -0.40179262 0.14331068 2 0.146041 93 94 94 94 95 95 95 a a a a a a a 97 97 98 99 97 98 99 a a a a a a a 0.113783 0.352293 0.193761 0.170833 0.036677 0.054453 0.056577 -0.33731742 0.59354274 0.44018338 0.41331957 0.19151333 0.23335082 0.23785866 3 0.158930 90 91 96 a a a 97 97 97 a a a 0.014636 0.010119 0.938570 -0.12097873 -0.10059495 -0.96879812 4 0.161752 96 96 96 a a a 97 98 99 a a a 0.011835 0.555962 0.372770 0.10879100 0.74562831 -0.61054874 5 0.170303 94 95 96 96 a a a a 97 97 98 99 a a a a 0.015360 0.061267 0.343086 0.522419 0.12393399 -0.24752168 -0.58573544 -0.72278540 6 0.173553 85 90 91 93 94 94 95 95 96 a a a a a a a a a 97 100 100 100 98 99 98 99 100 a a a a a a a a a 0.014300 0.016943 0.015340 0.010190 0.027962 0.021682 0.266704 0.220535 0.339020 0.11958351 0.13016476 0.12385590 -0.10094670 -0.16721738 0.14724876 0.51643391 -0.46961152 -0.58225437 7 0.175501 93 93 93 94 94 95 95 95 96 a a a a a a a a a 98 99 100 99 100 98 99 100 100 a a a a a a a a a 0.093853 0.121890 0.066894 0.012771 0.010869 0.180967 0.111525 0.012093 0.308371 0.30635488 -0.34912749 -0.25863799 -0.11301075 0.10425240 0.42540164 -0.33395367 -0.10996670 0.55531190 8 0.177348 93 93 93 93 94 95 95 95 96 96 a a a a a a a a a a 97 98 99 100 100 98 99 100 100 101 a a a a a a a a a a 0.014243 0.306520 0.245216 0.034065 0.047402 0.094724 0.012733 0.053332 0.125730 0.014272 0.11934362 -0.55364286 0.49519311 0.18456630 0.21772056 0.30777212 -0.11283876 0.23093820 0.35458384 0.11946608 9 0.177973 93 94 94 94 95 96 96 a a a a a a a 100 98 99 100 100 100 101 a a a a a a a 0.019302 0.397373 0.248756 0.119515 0.049013 0.079818 0.038222 -0.13893004 0.63037494 -0.49875478 0.34570930 0.22138849 -0.28252093 -0.19550550 10 0.179390 94 94 95 96 96 a a a a a 98 99 102 100 101 a a a a a 0.010644 0.017232 0.025293 0.015857 0.852832 0.10316756 -0.13127099 -0.15903775 -0.12592536 0.92348908 11 0.180327 89 92 93 94 95 95 95 96 96 a a a a a a a a a 97 97 97 97 97 98 100 98 99 a a a a a a a a a 0.012971 0.082999 0.050544 0.119202 0.532987 0.011167 0.029987 0.029733 0.028568 -0.11388872 -0.28809601 -0.22481937 -0.34525701 0.73005932 0.10567295 0.17316708 -0.17243369 -0.16902125 12 0.184879 93 94 95 95 95 96 a a a a a a 101 101 98 99 101 102 a a a a a a 0.027926 0.022387 0.024505 0.040066 0.082578 0.720209 0.16710959 0.14962167 0.15654167 0.20016463 -0.28736321 0.84865135 13 0.184907 92 93 93 93 94 94 94 95 95 95 95 96 a a a a a a a a a a a a 98 97 99 100 98 99 100 98 99 100 101 102 a a a a a a a a a a a a 0.019338 0.019544 0.036001 0.011404 0.024518 0.041047 0.027702 0.199521 0.319028 0.092543 0.013571 0.083645 0.13906053 -0.13980013 0.18973865 0.10679125 0.15658338 0.20260063 0.16643899 -0.44667823 -0.56482583 -0.30420874 -0.11649482 0.28921530 14 0.186566 90 90 91 91 92 93 94 94 95 95 95 a a a a a a a a a a a 98 99 98 99 97 100 97 100 98 99 100 a a a a a a a a a a a 0.020283 0.013841 0.032216 0.024347 0.046767 0.058756 0.035174 0.102450 0.054856 0.092703 0.416203 -0.14241768 0.11764855 -0.17948732 0.15603586 -0.21625768 0.24239621 -0.18754757 0.32007869 0.23421437 0.30447096 -0.64513783 15 0.187948 92 93 93 94 94 94 94 95 a a a a a a a a 97 98 99 97 98 99 100 97 a a a a a a a a 0.029574 0.040454 0.017143 0.391783 0.205549 0.184512 0.033563 0.052360 0.17196997 -0.20113225 -0.13093102 -0.62592587 0.45337481 0.42954813 -0.18320172 -0.22882234 16 0.188837 92 92 92 93 93 93 93 94 94 94 95 a a a a a a a a a a a 97 98 99 97 98 99 101 98 99 100 100 a a a a a a a a a a a 0.279420 0.024611 0.019023 0.219674 0.160708 0.079453 0.019356 0.040333 0.045254 0.014699 0.022907 0.52860153 0.15687899 -0.13792275 -0.46869400 -0.40088397 -0.28187475 -0.13912622 -0.20082989 -0.21272919 0.12123913 -0.15134990 17 0.189358 92 92 92 93 a a a a 97 98 99 100 a a a a 0.105920 0.516509 0.269661 0.013675 0.32545381 -0.71868589 0.51928907 0.11694057 18 0.190692 89 92 92 92 93 93 93 95 95 a a a a a a a a a 97 97 98 99 97 98 99 97 98 a a a a a a a a a 0.010576 0.387320 0.041507 0.033978 0.077434 0.198268 0.120539 0.060621 0.020041 -0.10284181 0.62235041 0.20373322 -0.18433210 0.27827053 0.44527349 0.34718798 0.24621423 0.14156500 19 0.192646 91 91 92 95 95 96 96 a a a a a a a 97 103 104 101 104 103 104 a a a a a a a 0.033227 0.027862 0.018438 0.030365 0.010494 0.755670 0.049024 0.18228272 0.16691988 -0.13578526 0.17425445 0.10244071 0.86929269 -0.22141435 20 0.194144 91 92 93 93 94 94 95 96 96 a a a a a a a a a 97 104 101 102 101 102 102 103 104 a a a a a a a a a 0.611999 0.015093 0.120410 0.010618 0.012885 0.045505 0.018742 0.056861 0.015515 -0.78230364 0.12285238 -0.34700085 0.10304206 0.11351221 0.21331887 0.13690132 0.23845501 -0.12455750 21 0.194858 90 91 91 92 92 93 93 93 93 93 94 94 95 a a a a a a a a a a a a a 97 97 98 98 99 97 98 101 102 106 101 102 101 a a a a a a a a a a a a a 0.019578 0.067312 0.013259 0.016287 0.023866 0.015037 0.016903 0.345803 0.112220 0.014051 0.036101 0.020038 0.198484 -0.13991969 0.25944500 0.11514867 -0.12762159 -0.15448465 0.12262521 0.13001107 -0.58805005 0.33499262 0.11853832 -0.19000286 -0.14155615 -0.44551523 22 0.195653 90 91 92 92 93 94 94 95 95 96 96 a a a a a a a a a a a 97 97 98 99 101 101 102 101 102 103 104 a a a a a a a a a a a 0.044627 0.086252 0.013291 0.017141 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