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 54 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 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 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 4 320.25889999999976 AuxInfo=1/0/N:26,21,24,25,19,20,22,23,16,17,5,6,15,8,9,13,11,12,18,4,14,7,10,3,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,19.3,21.3,23.3/rA:55nONNCCCCCCC3CCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s2;s7;s7;s1s2s4;s3s8;s3s9;s3;s2;s13;s14;s14;s15;s16;s17;s19s20;s18;s18;s22;s23;s24s25;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s15;s15;s16;s17;s19;s20;s21;s22;s23;s24;s25;s26;s1;/rC:2.6491,-.0037,2.9858;1.7847,-.018,.9362;-2.2603,-1.0878,1.3111;3.9852,.9809,1.2278;5.3141,.7045,1.9066;4.6507,2.0138,2.1215;.5468,-.6747,1.4819;-.0584,-1.6315,.4631;-.4521,.3931,1.9221;2.7778,.3043,1.7099;-1.3697,-2.1864,1.0149;-1.7502,-.268,2.384;-3.6735,-1.4129,1.3582;1.8141,.3311,-.4714;-4.2207,-1.7435,-.0403;2.3612,-.566,-1.377;1.2638,1.534,-.8845;-3.7381,-.7491,-1.0689;2.3527,-.249,-2.728;1.2548,1.8397,-2.2398;1.7957,.9501,-3.1587;-4.1666,.5764,-1.0299;-2.8086,-1.1161,-2.0371;-3.6647,1.5139,-1.9217;-2.2994,-.182,-2.9324;-2.7219,1.1391,-2.8732;4.0015,1.1643,.1651;6.1715,.6555,1.2489;5.3444,-.0171,2.7161;5.042,2.8867,1.6165;4.1967,2.2259,3.0832;.8696,-1.2473,2.352;.6401,-2.4436,.2421;-.2885,-1.1057,-.4648;-.6907,1.0385,1.0738;-.0222,1.0024,2.7224;-1.8198,-2.8294,.2591;-1.1807,-2.8159,1.9047;-1.5709,-.8456,3.3105;-2.48,.508,2.6221;-4.1923,-.5286,1.7366;-3.8998,-2.2393,2.0517;-5.3131,-1.7471,.0128;-3.9258,-2.7524,-.3396;2.7813,-1.5024,-1.0281;.8472,2.2231,-.16;2.7768,-.9422,-3.4448;.8205,2.774,-2.5746;1.7848,1.1914,-4.2152;-4.9045,.8796,-.2928;-2.4794,-2.1495,-2.0966;-4.0174,2.539,-1.8817;-1.5794,-.4907,-3.6833;-2.3374,1.869,-3.5773;3.438,.2299,3.4912; 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 1593 RIJ-COSX (HFX calculated with COS-X)) on IntName Cyclopropylfentanyl_OProt_5 HFTyp RHF Charge 1 Mult 1 NEL 188 Dim 1212 ENuc 2411.2185748640 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 6.164e-06 Time for diagonalization 0.179 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.143 sec Total time needed 0.326 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 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 1 320.25889999999976 AuxInfo=1/0/N:26,21,24,25,19,20,22,23,16,17,5,6,15,8,9,13,11,12,18,4,14,7,10,3,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,19.3,21.3,23.3/rA:55nONNCCCCCCC3CCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s2;s7;s7;s1s2s4;s3s8;s3s9;s3;s2;s13;s14;s14;s15;s16;s17;s19s20;s18;s18;s22;s23;s24s25;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s15;s15;s16;s17;s19;s20;s21;s22;s23;s24;s25;s26;s1;/rC:2.6513,-.0106,2.9749;1.787,-.025,.9253;-2.258,-1.0947,1.3003;3.9875,.9739,1.217;5.3163,.6976,1.8958;4.6529,2.0068,2.1107;.5491,-.6816,1.4711;-.0561,-1.6385,.4523;-.4498,.3862,1.9113;2.78,.2973,1.6991;-1.3674,-2.1934,1.004;-1.748,-.275,2.3732;-3.6712,-1.4198,1.3473;1.8164,.3241,-.4822;-4.2185,-1.7505,-.0511;2.3634,-.5729,-1.3878;1.2661,1.5271,-.8953;-3.7359,-.756,-1.0797;2.3549,-.256,-2.7388;1.257,1.8327,-2.2506;1.798,.9432,-3.1695;-4.1644,.5694,-1.0407;-2.8063,-1.123,-2.048;-3.6625,1.507,-1.9326;-2.2972,-.189,-2.9432;-2.7197,1.1321,-2.884;4.0038,1.1573,.1542;6.1738,.6486,1.238;5.3466,-.0241,2.7053;5.0442,2.8798,1.6056;4.199,2.2189,3.0724;.8718,-1.2543,2.3411;.6423,-2.4505,.2313;-.2863,-1.1126,-.4757;-.6885,1.0316,1.063;-.02,.9955,2.7116;-1.8175,-2.8363,.2482;-1.1784,-2.8229,1.8939;-1.5686,-.8526,3.2997;-2.4777,.501,2.6113;-4.19,-.5356,1.7258;-3.8976,-2.2463,2.0409;-5.3108,-1.7541,.002;-3.9236,-2.7593,-.3505;2.7835,-1.5094,-1.0389;.8495,2.2161,-.1709;2.7791,-.9491,-3.4556;.8228,2.7671,-2.5854;1.7871,1.1844,-4.226;-4.9023,.8726,-.3036;-2.4771,-2.1565,-2.1075;-4.0152,2.532,-1.8925;-1.5772,-.4976,-3.6941;-2.3351,1.8621,-3.5881;3.4402,.223,3.4804; 1 1 wB97X-D3 def2-TZVPP defgrid3 ESD(ABS) maxcore 5000 pal nprocs 16 tddft nroots=10 tda false esd GSHESSIAN "Cyclopropylfentanyl_OProt_5.hess" hessflag VG STATES 1,2,3,4,5,6,7,8,9,10 unit nm LINES gaussian USEJ FALSE 320.25889999999976 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H H H H H H H H H H H -0.227335 0.035679 -0.116392 -0.151499 -0.083913 -0.081063 0.153366 -0.143709 -0.181283 0.376633 -0.178555 -0.146258 -0.147531 -0.064315 -0.110742 -0.169851 -0.130458 0.166469 -0.071379 -0.117186 -0.092441 -0.230715 -0.235105 -0.094949 -0.103055 -0.165467 0.130471 0.109622 0.074541 0.108613 0.079220 0.110336 0.097663 0.084960 0.086330 0.096530 0.101224 0.104499 0.095189 0.089068 0.088975 0.100876 0.109640 0.085490 0.136622 0.142214 0.150439 0.144513 0.151827 0.111857 0.116582 0.133458 0.124072 0.126759 0.219465 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 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 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 0.447011 0.360771 0.199116 -0.030746 0.049546 0.052302 -0.067385 -0.008632 -0.012239 -0.186996 -0.069070 -0.073323 -0.071827 -0.131345 -0.010593 0.000866 0.004414 -0.072143 0.011205 0.015632 0.016550 -0.002866 -0.014302 -0.014401 -0.023112 -0.025623 0.041924 0.032697 0.017181 0.031884 0.018647 0.035025 0.025364 0.033542 0.029816 0.022178 0.026859 0.015017 0.013892 0.027761 0.022774 0.014004 0.034341 0.022310 0.031083 0.030024 0.033002 0.033450 0.033440 0.024329 0.019157 0.022625 0.019394 0.018161 -0.072690 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 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 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 8.2273 6.9643 7.1164 6.1515 6.0839 6.0811 5.8466 6.1437 6.1813 5.6234 6.1786 6.1463 6.1475 6.0643 6.1107 6.1699 6.1305 5.8335 6.0714 6.1172 6.0924 6.2307 6.2351 6.0949 6.1031 6.1655 0.8695 0.8904 0.9255 0.8914 0.9208 0.8897 0.9023 0.9150 0.9137 0.9035 0.8988 0.8955 0.9048 0.9109 0.9110 0.8991 0.8904 0.9145 0.8634 0.8578 0.8496 0.8555 0.8482 0.8881 0.8834 0.8665 0.8759 0.8732 0.7805 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 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 -0.2273 0.0357 -0.1164 -0.1515 -0.0839 -0.0811 0.1534 -0.1437 -0.1813 0.3766 -0.1786 -0.1463 -0.1475 -0.0643 -0.1107 -0.1699 -0.1305 0.1665 -0.0714 -0.1172 -0.0924 -0.2307 -0.2351 -0.0949 -0.1031 -0.1655 0.1305 0.1096 0.0745 0.1086 0.0792 0.1103 0.0977 0.0850 0.0863 0.0965 0.1012 0.1045 0.0952 0.0891 0.0890 0.1009 0.1096 0.0855 0.1366 0.1422 0.1504 0.1445 0.1518 0.1119 0.1166 0.1335 0.1241 0.1268 0.2195 2.3082 3.3017 2.8022 3.8400 3.8970 3.8904 3.6597 3.8998 3.9589 3.9473 3.9945 3.9933 3.9290 3.6568 3.7908 4.0298 4.0193 3.5238 3.9505 3.9721 3.9255 4.0445 3.9557 3.9295 3.8980 3.9579 1.0019 1.0261 1.0273 1.0267 1.0276 1.0245 1.0164 1.0310 1.0283 1.0203 1.0135 1.0142 1.0058 1.0117 0.9995 1.0075 1.0129 1.0119 1.0142 1.0055 0.9968 1.0022 0.9949 1.0109 1.0068 0.9970 1.0014 0.9999 1.0378 2.3082 3.3017 2.8022 3.8400 3.8970 3.8904 3.6597 3.8998 3.9589 3.9473 3.9945 3.9933 3.9290 3.6568 3.7908 4.0298 4.0193 3.5238 3.9505 3.9721 3.9255 4.0445 3.9557 3.9295 3.8980 3.9579 1.0019 1.0261 1.0273 1.0267 1.0276 1.0245 1.0164 1.0310 1.0283 1.0203 1.0135 1.0142 1.0058 1.0117 0.9995 1.0075 1.0129 1.0119 1.0142 1.0055 0.9968 1.0022 0.9949 1.0109 1.0068 0.9970 1.0014 0.9999 1.0378 -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 1.2322 0.9762 0.8400 1.5858 0.7417 0.9213 0.9668 0.9304 0.9109 0.9041 1.0137 0.9815 0.9320 0.9967 1.0114 0.9985 1.0133 0.9326 0.9428 0.9685 0.9315 1.0084 0.9829 0.9470 1.0009 1.0031 1.0172 0.9954 0.9954 0.9981 0.9213 1.0060 0.9932 1.3874 1.4108 0.8524 1.0106 1.0323 1.4646 0.9835 1.4519 0.9678 1.3652 1.3246 1.4170 0.9646 1.4148 0.9758 0.9720 1.4683 0.9814 1.4301 0.9920 1.4174 0.9756 1.4169 0.9843 0.9830 0 9 0 54 1 6 1 9 1 13 2 10 2 11 2 12 3 4 3 5 3 9 3 26 4 5 4 27 4 28 5 29 5 30 6 7 6 8 6 31 7 10 7 32 7 33 8 11 8 34 8 35 10 36 10 37 11 38 11 39 12 14 12 40 12 41 13 15 13 16 14 17 14 42 14 43 15 18 15 44 16 19 16 45 17 21 17 22 18 20 18 46 19 20 19 47 20 48 21 23 21 49 22 24 22 50 23 25 23 51 24 25 24 52 25 53 SINGLET 1 0.190859 92 93 a a 94 94 a a 0.084229 0.897884 2 0.199714 91 91 92 92 93 93 a a a a a a 98 99 98 99 98 99 a a a a a a 0.149686 0.231627 0.251048 0.138951 0.139063 0.040524 3 0.201632 89 89 89 90 90 90 a a a a a a 94 95 96 94 95 96 a a a a a a 0.125743 0.140876 0.218824 0.056966 0.295964 0.112435 4 0.220425 89 89 90 90 91 92 92 92 92 93 93 93 93 a a a a a a a a a a a a a 94 96 94 95 98 94 96 98 99 94 95 96 99 a a a a a a a a a a a a a 0.146209 0.068358 0.334964 0.088321 0.018991 0.145100 0.012282 0.020150 0.024129 0.013924 0.016565 0.020702 0.018412 5 0.221999 89 89 90 90 91 91 92 92 92 92 93 93 93 a a a a a a a a a a a a a 94 95 94 96 98 99 94 96 98 99 96 98 99 a a a a a a a a a a a a a 0.370144 0.070118 0.011179 0.065778 0.058708 0.028482 0.104508 0.028826 0.045400 0.055749 0.040869 0.021134 0.044212 6 0.223140 89 89 89 90 90 90 91 92 92 92 93 93 93 a a a a a a a a a a a a a 94 95 96 94 95 96 98 94 98 99 95 98 99 a a a a a a a a a a a a a 0.016294 0.024392 0.019992 0.051313 0.023862 0.012436 0.038981 0.013561 0.019154 0.033412 0.661787 0.010218 0.029063 7 0.224399 89 89 90 90 90 91 91 92 92 92 93 93 93 93 a a a a a a a a a a a a a a 94 95 94 95 96 98 99 94 98 99 95 96 98 99 a a a a a a a a a a a a a a 0.105962 0.076707 0.066173 0.014889 0.055604 0.094565 0.038165 0.014807 0.056975 0.071059 0.274798 0.012453 0.024524 0.053607 8 0.227064 89 89 90 90 90 91 92 92 92 92 92 93 93 93 a a a a a a a a a a a a a a 95 96 94 95 96 98 94 95 96 98 99 94 96 99 a a a a a a a a a a a a a a 0.089440 0.022869 0.059401 0.044033 0.054048 0.034021 0.493846 0.011865 0.014379 0.013804 0.020305 0.050383 0.034219 0.013923 9 0.233675 89 89 90 91 91 92 92 92 93 a a a a a a a a a 94 95 94 94 98 94 98 99 96 a a a a a a a a a 0.015393 0.011223 0.010189 0.030826 0.013431 0.058516 0.016635 0.019134 0.760135 10 0.234210 91 91 93 a a a 94 96 96 a a a 0.831329 0.090727 0.036653 1 2 3 4 5 6 7 8 9 10 41888.8 43832.2 44253.1 48377.8 48723.1 48973.5 49249.8 49834.7 51285.7 51403.1 238.7 228.1 226.0 206.7 205.2 204.2 203.0 200.7 195.0 194.5 0.002095831 0.001706645 0.000921740 0.005102692 0.007523764 0.007835237 0.003485500 0.003902873 0.000752827 0.002214069 0.01647 0.01282 0.00686 0.03472 0.05084 0.05267 0.02330 0.02578 0.00483 0.01418 -0.12033 0.05620 0.04800 -0.16337 0.03091 -0.01203 -0.06002 -0.10268 0.01457 0.06819 -0.02458 -0.09826 -0.06280 0.04555 0.22193 -0.13742 0.04521 0.02300 0.05395 -0.07949 -0.03727 0.00222 -0.02468 0.07720 -0.02510 0.18342 -0.13286 -0.12129 0.04136 -0.05667 -0.031921381 -1078.322148620342 -1.82809 5.99993 4.17184 -2.32296 2.99015 0.66719 6.48298 -4.59855 1.88443 4.62606 11.75852