Orca 5.0.4 RELEASE 1 2 3 4 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d 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 O N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 308.24819999999977 AuxInfo=1/0/N:19,9,14,25,24,22,23,20,21,17,18,15,16,6,8,7,10,5,13,11,4,12,2,3,1/E:(6,7)(8,9)(10,11)(12,13)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.3,20.3,22.3/rA:54nONNCCCCCCCC3C3C3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s2s5;s2s6;s5;s2;s3;s1s3;s10;s12;s11;s11;s13;s13;s14;s15;s16;s17;s18;s20s21;s22s23;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s14;s14;s15;s16;s17;s18;s19;s19;s19;s20;s21;s22;s23;s24;s25;s1;/rC:-2.6091,-1.2765,1.4002;1.847,-.6232,-1.1826;-1.985,.5495,.2938;-.5869,-.014,.1949;-.5047,-1.2122,-.7661;.415,1.0744,-.1668;.9534,-1.6867,-.7649;1.8147,.4695,-.2284;-1.0085,-.9241,-2.1775;3.2029,-1.087,-1.4943;-2.2738,1.8968,-.1686;-2.9291,-.111,.8908;3.9658,-1.6841,-.3285;-4.3339,.4076,1.0244;-2.1581,2.9391,.7403;-2.6501,2.1242,-1.4825;4.7468,-.8789,.4978;3.8797,-3.0453,-.0437;-5.3179,-.5958,1.6193;-2.4265,4.2356,.3244;-2.9184,3.4255,-1.8899;5.4132,-1.4153,1.5922;4.5441,-3.5881,1.0487;-2.8065,4.4781,-.9906;5.3093,-2.772,1.8725;-.3539,-.3767,1.2;-1.0978,-2.0287,-.3476;.3975,1.8722,.5786;.1715,1.5179,-1.1333;1.2113,-2.0695,.2378;1.049,-2.5233,-1.4612;2.1217,.1449,.781;2.5203,1.24,-.5471;-.4932,-.0777,-2.6317;-2.0855,-.7387,-2.1892;-.8295,-1.7941,-2.8121;3.7535,-.2327,-1.8969;3.1172,-1.8246,-2.2965;-4.2875,1.3161,1.6309;-4.6555,.7352,.0334;-1.8527,2.7376,1.7616;-2.7268,1.3028,-2.1823;4.8482,.179,.274;3.2988,-3.6929,-.694;-6.3091,-.1451,1.6599;-5.061,-.8695,2.6479;-5.4031,-1.4999,1.0098;-2.335,5.0555,1.0269;-3.2122,3.6141,-2.9157;6.0237,-.7759,2.2204;4.4745,-4.6513,1.2507;-3.0137,5.491,-1.3152;5.8349,-3.1946,2.7214;-3.3777,-1.6912,1.8177; Method DFT(GTOs) Exchange WB97X-D3 Correlation WB97X-D3 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.195728 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 0.804272 Range separation parameter mu (erf(mu*r12)/r12) 0.250000 RI-approximation to the Coulomb term is turned on functions 1544 RIJ-COSX (HFX calculated with COS-X)) on IntName cis_Isofentanyl_OProt_2 HFTyp RHF Charge 1 Mult 1 NEL 182 Dim 1181 ENuc 2220.1017069774 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) 5.000e-05 Converg. threshold II (energy diff.) 1.000e-06 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-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 1 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolG 5.000e-05 TolX 5.000e-05 TolErr 1.000e-06 Smallest eigenvalue 6.228e-06 Time for diagonalization 0.221 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.132 sec Total time needed 0.360 sec 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 308.24819999999977 AuxInfo=1/0/N:19,9,14,25,24,22,23,20,21,17,18,15,16,6,8,7,10,5,13,11,4,12,2,3,1/E:(6,7)(8,9)(10,11)(12,13)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.3,20.3,22.3/rA:54nONNCCCCCCCC3C3C3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s2s5;s2s6;s5;s2;s3;s1s3;s10;s12;s11;s11;s13;s13;s14;s15;s16;s17;s18;s20s21;s22s23;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s14;s14;s15;s16;s17;s18;s19;s19;s19;s20;s21;s22;s23;s24;s25;s1;/rC:-2.6111,-1.2766,1.3973;1.8451,-.6232,-1.1855;-1.9869,.5494,.2909;-.5888,-.014,.1921;-.5066,-1.2123,-.7689;.4131,1.0743,-.1697;.9515,-1.6867,-.7678;1.8128,.4695,-.2313;-1.0105,-.9242,-2.1803;3.201,-1.087,-1.4972;-2.2757,1.8968,-.1715;-2.931,-.1111,.888;3.9638,-1.6842,-.3314;-4.3358,.4075,1.0215;-2.16,2.939,.7374;-2.6521,2.1242,-1.4853;4.7449,-.8789,.495;3.8778,-3.0454,-.0466;-5.3198,-.5958,1.6164;-2.4285,4.2355,.3215;-2.9203,3.4254,-1.8928;5.4113,-1.4153,1.5894;4.5422,-3.5882,1.0458;-2.8084,4.4781,-.9934;5.3074,-2.7721,1.8696;-.3558,-.3768,1.1972;-1.0997,-2.0288,-.3505;.3955,1.8721,.5757;.1695,1.5179,-1.1362;1.2093,-2.0696,.2349;1.0471,-2.5234,-1.4641;2.1198,.1448,.7782;2.5184,1.24,-.55;-.4951,-.0778,-2.6345;-2.0874,-.7387,-2.1921;-.8314,-1.7942,-2.815;3.7516,-.2328,-1.8998;3.1153,-1.8247,-2.2993;-4.2894,1.3161,1.628;-4.6574,.7352,.0305;-1.8546,2.7376,1.7588;-2.7287,1.3027,-2.1852;4.8463,.179,.2711;3.2969,-3.693,-.6968;-6.311,-.1452,1.657;-5.063,-.8695,2.645;-5.405,-1.5,1.0069;-2.3369,5.0554,1.024;-3.2141,3.614,-2.9186;6.0218,-.776,2.2175;4.4725,-4.6514,1.2478;-3.0156,5.491,-1.3181;5.833,-3.1947,2.7185;-3.3796,-1.6912,1.8149; 1 1 wB97X-D3 def2-TZVPP defgrid3 ESD(ABS) maxcore 6600 pal nprocs 8 tddft nroots=15 tda false esd GSHESSIAN "cis_Isofentanyl_OProt_2.hess" hessflag VG STATES 1,2,3,4,5,6,7,8,9,10,11,12,13,14,15 unit nm LINES gaussian USEJ FALSE 308.24819999999977 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45 46 47 48 49 50 51 52 53 O N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 0.456504 0.194060 0.359548 -0.057593 -0.084929 -0.008568 -0.068529 -0.072173 0.018740 -0.064945 -0.128537 -0.181270 -0.089031 -0.008171 -0.004594 0.001755 -0.011814 -0.012171 0.022606 0.013083 0.015105 -0.010054 -0.010522 0.020034 -0.009128 0.041179 0.026940 0.029123 0.031042 0.019114 0.029728 0.017424 0.028296 0.017207 0.001375 0.026781 0.031179 0.030884 0.053060 0.052909 0.031842 0.028212 0.022093 0.021609 0.037462 0.019447 0.021867 0.033701 0.033982 0.023788 0.023568 0.034340 0.023930 -0.071488 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 O N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 8.2184 7.1300 6.9424 5.9900 5.9017 6.1694 6.1949 6.1337 6.3583 6.1157 5.9521 5.6440 5.8963 6.0910 6.2946 6.2693 6.2123 6.2103 6.2969 6.0452 6.0463 6.1077 6.1097 6.1122 6.1370 0.8804 0.9060 0.8952 0.8990 0.8842 0.9076 0.9005 0.9051 0.8882 0.9278 0.8901 0.8843 0.8882 0.8717 0.8743 0.8453 0.8421 0.8795 0.8817 0.8778 0.9073 0.8857 0.8473 0.8474 0.8650 0.8653 0.8465 0.8634 0.7638 8.0000 7.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 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 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 1.0000 1.0000 1.0000 1.0000 1.0000 -0.2184 -0.1300 0.0576 0.0100 0.0983 -0.1694 -0.1949 -0.1337 -0.3583 -0.1157 0.0479 0.3560 0.1037 -0.0910 -0.2946 -0.2693 -0.2123 -0.2103 -0.2969 -0.0452 -0.0463 -0.1077 -0.1097 -0.1122 -0.1370 0.1196 0.0940 0.1048 0.1010 0.1158 0.0924 0.0995 0.0949 0.1118 0.0722 0.1099 0.1157 0.1118 0.1283 0.1257 0.1547 0.1579 0.1205 0.1183 0.1222 0.0927 0.1143 0.1527 0.1526 0.1350 0.1347 0.1535 0.1366 0.2362 2.3166 2.8231 3.2386 3.8122 3.7543 3.9734 4.0228 4.0073 3.9608 3.8875 3.4652 3.9296 3.3242 3.8423 4.0572 4.0570 3.9863 3.9872 3.9603 3.9284 3.9427 3.9631 3.9653 3.9891 3.9861 1.0266 1.0278 1.0168 1.0144 1.0058 1.0047 1.0049 1.0047 1.0069 1.0048 1.0144 1.0021 1.0033 0.9952 0.9978 1.0052 1.0112 1.0059 1.0069 1.0078 1.0007 0.9980 0.9958 0.9965 0.9982 0.9983 0.9953 0.9977 1.0283 2.3166 2.8231 3.2386 3.8122 3.7543 3.9734 4.0228 4.0073 3.9608 3.8875 3.4652 3.9296 3.3242 3.8423 4.0572 4.0570 3.9863 3.9872 3.9603 3.9284 3.9427 3.9631 3.9653 3.9891 3.9861 1.0266 1.0278 1.0168 1.0144 1.0058 1.0047 1.0049 1.0047 1.0069 1.0048 1.0144 1.0021 1.0033 0.9952 0.9978 1.0052 1.0112 1.0059 1.0069 1.0078 1.0007 0.9980 0.9958 0.9965 0.9982 0.9983 0.9953 0.9977 1.0283 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 1.2541 0.9601 0.9515 0.9654 0.9383 0.8250 0.7549 1.5864 0.9438 0.9421 0.9730 0.9559 0.8572 1.0283 0.9813 1.0082 0.9869 1.0034 0.9812 1.0049 0.9685 0.9962 0.9948 0.9899 0.7682 1.0461 1.0431 1.3444 1.3795 0.9892 1.3342 1.3338 0.9228 0.9556 0.9619 1.4582 0.9950 1.4576 0.9764 1.4635 0.9880 1.4639 0.9879 0.9796 0.9861 0.9989 1.4279 0.9619 1.4299 0.9616 1.4341 0.9727 1.4343 0.9727 0.9651 0.9708 0 11 0 53 1 6 1 7 1 9 2 3 2 10 2 11 3 4 3 5 3 25 4 6 4 8 4 26 5 7 5 27 5 28 6 29 6 30 7 31 7 32 8 33 8 34 8 35 9 12 9 36 9 37 10 14 10 15 11 13 12 16 12 17 13 18 13 38 13 39 14 19 14 40 15 20 15 41 16 21 16 42 17 22 17 43 18 44 18 45 18 46 19 23 19 47 20 23 20 48 21 24 21 49 22 24 22 50 23 51 24 52 SINGLET 1 0.196549 89 90 a a 91 91 a a 0.127385 0.851205 2 0.201605 88 88 89 90 a a a a 95 97 96 96 a a a a 0.438893 0.025813 0.363305 0.139960 3 0.202304 86 86 86 87 87 87 87 a a a a a a a 91 92 93 91 92 93 94 a a a a a a a 0.022325 0.020494 0.402297 0.048482 0.459858 0.012073 0.016906 4 0.219601 70 86 86 87 a a a a 91 91 92 93 a a a a 0.025994 0.863831 0.027342 0.040943 5 0.225284 88 89 89 90 a a a a 96 95 97 95 a a a a 0.340025 0.282445 0.019572 0.304279 6 0.227404 86 86 86 87 87 87 90 a a a a a a a 91 92 93 91 92 93 92 a a a a a a a 0.030507 0.410111 0.028394 0.138035 0.049505 0.295160 0.013993 7 0.231057 88 89 89 90 90 90 a a a a a a 96 92 95 92 93 95 a a a a a a 0.014592 0.097740 0.053672 0.671584 0.020088 0.057519 8 0.233583 86 86 87 87 89 a a a a a 91 92 91 93 91 a a a a a 0.022686 0.089918 0.762191 0.054325 0.016945 9 0.234688 83 88 89 89 90 90 90 a a a a a a a 95 96 92 95 92 94 95 a a a a a a a 0.010851 0.034169 0.019150 0.231315 0.142018 0.015153 0.436798 10 0.238154 87 89 90 a a a 91 91 91 a a a 0.013443 0.832237 0.126003 11 0.243036 89 90 90 90 a a a a 93 92 93 95 a a a a 0.113849 0.011444 0.825757 0.016329 12 0.244345 88 a 91 a 0.982125 13 0.250931 83 89 90 90 a a a a 96 96 96 97 a a a a 0.048493 0.226121 0.678210 0.011989 14 0.251733 77 78 81 82 83 84 85 87 87 a a a a a a a a a 91 91 91 91 91 91 91 91 93 a a a a a a a a a 0.012044 0.019469 0.101170 0.033834 0.039450 0.631058 0.012748 0.013600 0.049115 15 0.257267 86 87 88 89 89 90 90 90 90 a a a a a a a a a 92 93 96 95 97 94 97 98 99 a a a a a a a a a 0.034002 0.048851 0.345340 0.225082 0.030151 0.064935 0.031154 0.071482 0.037664 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 43137.6 44247.2 44400.6 48196.9 49444.0 49909.3 50711.2 51265.5 51508.0 52268.7 53340.3 53627.6 55072.9 55248.9 56463.6 231.8 226.0 225.2 207.5 202.2 200.4 197.2 195.1 194.1 191.3 187.5 186.5 181.6 181.0 177.1 0.004785183 0.000009629 0.002134537 0.012253214 0.035267144 0.000342980 0.006374922 0.016416927 0.040023096 0.003316672 0.000237686 0.002218553 0.001306501 0.265248327 0.753030407 0.03652 0.00007 0.01583 0.08370 0.23482 0.00226 0.04139 0.10542 0.25581 0.02089 0.00147 0.01362 0.00781 1.58054 4.39056 -0.17251 -0.00536 0.01516 0.04741 0.38984 -0.03211 -0.17714 -0.15162 -0.42269 -0.13867 -0.01209 0.10892 -0.05119 0.96852 -1.29312 -0.00760 -0.00615 0.06832 -0.22652 -0.21678 0.02611 0.09988 -0.28640 0.24945 -0.03914 -0.01840 -0.04124 -0.05265 0.64863 1.21996 0.08185 0.00226 0.10454 0.17360 0.18934 0.02345 0.00558 0.02031 -0.12212 -0.01138 0.03134 0.00747 -0.04917 -0.47093 -1.10910 -0.029557944 -1040.235563560802 -7.79975 3.27322 -4.52653 -2.81503 3.65764 0.84261 -1.45817 2.52936 1.07120 4.72726 12.01573