SCF Done: E(UB3LYP) = -306.364100477 A.U. after 12 cycles Convg = 0.6631D-08 -V/T = 2.0105 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004206125 -0.006077633 0.027909918 2 1 0.000590663 0.002544396 -0.001542514 3 1 0.002184920 0.001459410 -0.001553012 4 1 -0.004139998 -0.005758644 -0.015847859 5 6 -0.016069453 -0.010550910 0.006806634 6 1 0.004299349 0.000331231 -0.006141034 7 1 -0.003978848 0.007031113 -0.003615854 8 1 0.007299936 0.010030689 -0.002959942 9 6 -0.004399283 -0.019000448 0.006575597 10 1 0.007923324 -0.001460964 -0.003690978 11 1 -0.001158228 0.004123410 -0.006076412 12 1 0.007105424 0.010252169 -0.002757456 13 6 -0.010500988 -0.014354390 0.006758958 14 1 0.003260065 0.002349738 0.005891695 15 1 0.001075993 0.004287599 0.006111994 16 6 -0.022637258 -0.033729039 0.008413476 17 7 0.009975896 0.014992803 -0.001164521 18 7 0.023374610 0.033529471 -0.023118688 ------------------------------------------------------------------- Cartesian Forces: Max 0.033729039 RMS 0.011633876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.018124378 RMS 0.003074216 Search for a local minimum. Step number 7 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.22D-02 DEPred=-8.64D-03 R= 1.41D+00 SS= 1.41D+00 RLast= 5.20D-01 DXNew= 1.4270D+00 1.5586D+00 Trust test= 1.41D+00 RLast= 5.20D-01 DXMaxT set to 1.43D+00 ITU= 1 0 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00447 0.00665 0.00861 0.01197 0.01278 Eigenvalues --- 0.01701 0.01790 0.01988 0.02274 0.02280 Eigenvalues --- 0.02696 0.03544 0.03904 0.03920 0.04140 Eigenvalues --- 0.04436 0.04793 0.04951 0.05150 0.05690 Eigenvalues --- 0.05882 0.06312 0.06448 0.06854 0.07291 Eigenvalues --- 0.07975 0.08087 0.08722 0.09971 0.15814 Eigenvalues --- 0.16000 0.16503 0.16592 0.18348 0.22262 Eigenvalues --- 0.22977 0.24878 0.25696 0.28214 0.29250 Eigenvalues --- 0.29342 0.33143 0.33161 0.33821 0.34312 Eigenvalues --- 0.34493 0.41859 1.02153 RFO step: Lambda=-1.44531993D-02 EMin= 4.46981921D-03 Quartic linear search produced a step of 1.67968. Iteration 1 RMS(Cart)= 0.05245996 RMS(Int)= 0.01005709 Iteration 2 RMS(Cart)= 0.00761991 RMS(Int)= 0.00239766 Iteration 3 RMS(Cart)= 0.00003079 RMS(Int)= 0.00239727 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00239727 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05636 0.00069 0.01058 -0.00322 0.00735 2.06371 R2 2.05642 0.00073 0.01082 -0.00313 0.00769 2.06411 R3 2.10510 -0.01262 -0.02023 -0.02648 -0.04671 2.05839 R4 2.84505 -0.00058 0.04343 0.00703 0.05046 2.89550 R5 2.06527 -0.00246 0.02585 -0.01219 0.01395 2.07921 R6 2.05969 0.00156 0.01244 -0.00107 0.00832 2.06801 R7 2.09710 -0.01083 -0.01482 -0.02521 -0.04002 2.05708 R8 5.01466 -0.00046 -0.14545 0.02539 -0.11998 4.89468 R9 5.35045 -0.00011 -0.10963 0.01991 -0.08729 5.26316 R10 6.00328 -0.00208 -0.14852 -0.06636 -0.21436 5.78892 R11 2.80302 0.00711 0.08577 0.01257 0.09727 2.90028 R12 5.64905 -0.00213 -0.10160 -0.03519 -0.13702 5.51203 R13 5.25752 0.00057 -0.06919 0.02730 -0.04171 5.21580 R14 5.22299 -0.00440 -0.08572 -0.07265 -0.15478 5.06821 R15 5.40965 0.00142 -0.01276 0.00679 -0.00959 5.40005 R16 2.05939 0.00158 0.01159 -0.00057 0.00808 2.06746 R17 2.06541 -0.00250 0.02633 -0.01242 0.01435 2.07977 R18 2.09694 -0.01078 -0.01474 -0.02509 -0.03983 2.05711 R19 5.01366 -0.00034 -0.14349 0.02584 -0.11717 4.89649 R20 5.36026 -0.00011 -0.10905 0.01791 -0.08876 5.27151 R21 5.99574 -0.00215 -0.14855 -0.06813 -0.21680 5.77894 R22 2.80161 0.00731 0.08523 0.01347 0.09765 2.89926 R23 5.24870 0.00065 -0.06552 0.02843 -0.03658 5.21212 R24 5.20627 -0.00453 -0.08375 -0.07413 -0.15509 5.05118 R25 5.37082 0.00144 -0.01625 0.00816 -0.01142 5.35939 R26 5.65407 -0.00209 -0.09873 -0.03509 -0.13362 5.52045 R27 2.04893 0.00467 0.01976 0.00778 0.02404 2.07297 R28 2.04795 0.00484 0.01398 0.01002 0.02009 2.06804 R29 2.73484 0.00531 -0.05113 -0.00627 -0.05549 2.67935 R30 3.25530 -0.00566 -0.34123 0.05607 -0.28858 2.96672 R31 4.26586 -0.00277 -0.25457 0.03273 -0.22240 4.04346 R32 4.26318 -0.00268 -0.25694 0.03478 -0.22267 4.04052 R33 2.21203 -0.01367 0.00702 -0.01600 -0.00589 2.20614 R34 5.05540 -0.00219 -0.32336 -0.01402 -0.33606 4.71933 A1 1.95259 -0.00284 -0.00693 -0.01244 -0.01947 1.93312 A2 1.85777 0.00692 0.01296 0.03085 0.04385 1.90162 A3 1.89329 0.00344 0.00095 0.01351 0.01443 1.90772 A4 1.85783 0.00691 0.01286 0.03061 0.04352 1.90135 A5 1.89285 0.00345 0.00048 0.01416 0.01461 1.90745 A6 2.01072 -0.01812 -0.02057 -0.07770 -0.09824 1.91248 A7 1.99162 -0.00053 0.00475 -0.02049 -0.01690 1.97473 A8 1.88661 0.00082 0.00749 0.01659 0.02314 1.90975 A9 1.29981 -0.00129 0.00053 -0.02988 -0.02905 1.27076 A10 1.85444 0.00061 0.01028 -0.01299 -0.00243 1.85201 A11 1.97758 -0.00121 -0.00399 -0.02759 -0.03544 1.94214 A12 1.82628 0.00113 -0.00714 0.02622 0.02120 1.84748 A13 1.62715 0.00072 0.04014 0.00012 0.03891 1.66606 A14 1.86366 0.00046 -0.02574 0.02774 0.00474 1.86840 A15 2.54357 -0.00152 -0.04027 -0.00299 -0.04437 2.49920 A16 2.54110 -0.00139 -0.01515 -0.00248 -0.01996 2.52114 A17 1.91137 -0.00051 0.02609 -0.01926 0.00713 1.91850 A18 0.69743 0.00231 0.01309 0.01602 0.02856 0.72599 A19 2.19252 -0.00182 -0.03710 -0.00152 -0.03891 2.15361 A20 0.94082 -0.00127 0.00233 0.00061 0.00244 0.94325 A21 1.99043 -0.00042 0.00381 -0.01982 -0.01706 1.97337 A22 1.82551 0.00115 -0.00717 0.02650 0.02166 1.84717 A23 1.62360 0.00068 0.04021 0.00012 0.03918 1.66278 A24 1.86362 0.00038 -0.02511 0.02773 0.00528 1.86890 A25 1.88742 0.00084 0.00817 0.01671 0.02411 1.91153 A26 1.30347 -0.00127 0.00002 -0.02969 -0.02954 1.27393 A27 1.85709 0.00057 0.00986 -0.01360 -0.00376 1.85332 A28 1.97754 -0.00124 -0.00353 -0.02796 -0.03542 1.94212 A29 2.54342 -0.00157 -0.04166 -0.00350 -0.04672 2.49671 A30 2.53730 -0.00136 -0.01505 -0.00176 -0.01914 2.51815 A31 1.91264 -0.00057 0.02515 -0.01991 0.00522 1.91786 A32 0.69814 0.00224 0.01274 0.01530 0.02758 0.72571 A33 2.20127 -0.00182 -0.03761 -0.00189 -0.03979 2.16148 A34 0.94553 -0.00128 0.00244 0.00034 0.00222 0.94775 A35 0.93415 0.00281 0.05563 0.00255 0.05716 0.99131 A36 1.00871 0.00284 0.05055 0.01072 0.06018 1.06889 A37 1.27379 0.00244 0.06489 0.00306 0.06743 1.34122 A38 2.37555 0.00117 0.04895 -0.01047 0.03758 2.41313 A39 0.64209 -0.00012 0.01819 -0.00492 0.01269 0.65478 A40 1.27485 0.00246 0.06500 0.00314 0.06761 1.34247 A41 1.38001 0.00254 0.06181 0.01233 0.07348 1.45349 A42 1.58014 0.00212 0.07200 0.00254 0.07420 1.65434 A43 2.48868 0.00000 0.02433 -0.01894 0.00182 2.49051 A44 1.16522 -0.00044 -0.00097 -0.00547 -0.00521 1.16001 A45 1.82777 -0.00163 0.00648 -0.02594 -0.01931 1.80846 A46 0.79309 0.00112 0.03537 0.00139 0.03688 0.82997 A47 1.00620 0.00286 0.05050 0.01085 0.06036 1.06656 A48 0.88731 0.00300 0.04400 0.02227 0.06528 0.95258 A49 1.37706 0.00255 0.06159 0.01244 0.07345 1.45051 A50 2.54368 0.00225 0.06073 0.00902 0.06876 2.61244 A51 1.67667 -0.00045 0.02008 -0.00634 0.01340 1.69006 A52 0.84162 0.00219 0.02518 0.00960 0.03495 0.87656 A53 2.37404 0.00120 0.04959 -0.00986 0.03878 2.41282 A54 0.64176 -0.00010 0.01759 -0.00474 0.01223 0.65399 A55 1.68224 -0.00049 0.01706 -0.00732 0.00927 1.69150 A56 2.53998 0.00230 0.06300 0.01009 0.07208 2.61206 A57 0.84329 0.00221 0.02460 0.00962 0.03411 0.87739 A58 1.17105 -0.00046 -0.00242 -0.00630 -0.00785 1.16321 A59 2.49036 -0.00004 0.02370 -0.01915 0.00070 2.49106 A60 1.82447 -0.00172 0.00499 -0.02726 -0.02282 1.80165 A61 0.79143 0.00114 0.03461 0.00146 0.03591 0.82734 A62 1.97712 -0.00216 -0.07049 -0.01955 -0.08624 1.89088 A63 1.91337 0.00190 0.00358 0.03778 0.03868 1.95206 A64 1.91248 0.00208 0.00806 0.03998 0.04568 1.95816 A65 0.77165 0.00249 0.04175 0.01531 0.05697 0.82862 A66 0.90718 0.00311 0.04782 0.02704 0.07542 0.98261 A67 1.78145 0.00477 0.04476 0.03928 0.08128 1.86272 A68 0.90557 0.00313 0.04766 0.02712 0.07543 0.98100 A69 0.89432 0.00396 0.04754 0.04105 0.08985 0.98417 A70 0.78372 0.00222 0.04076 0.01778 0.06122 0.84494 A71 1.77141 0.00477 0.04239 0.04054 0.08060 1.85200 A72 0.78487 0.00225 0.04086 0.01814 0.06178 0.84665 A73 2.09251 0.00640 0.06706 0.05020 0.11969 2.21220 A74 0.86317 0.00277 0.03363 0.02519 0.05772 0.92089 A75 2.00381 -0.00242 -0.04593 -0.03380 -0.08567 1.91813 A76 2.00464 -0.00241 -0.04634 -0.03366 -0.08585 1.91879 A77 1.68578 0.00633 0.02039 0.10196 0.12807 1.81384 A78 1.43776 0.00440 -0.00794 0.08653 0.08162 1.51938 A79 1.44103 0.00433 -0.00851 0.08572 0.08032 1.52135 A80 2.19891 0.00792 0.04236 0.11167 0.16339 2.36230 A81 1.87364 0.00038 -0.00830 0.00813 -0.00917 1.86447 A82 2.42926 0.00085 0.07855 -0.01928 0.05986 2.48912 A83 2.42962 0.00087 0.07912 -0.01912 0.06039 2.49001 A84 0.82565 0.00197 0.03838 -0.00876 0.03091 0.85657 A85 0.85472 0.00305 0.05162 0.01239 0.06886 0.92358 A86 0.85441 0.00314 0.05214 0.01342 0.07047 0.92488 A87 3.18642 -0.00047 0.00801 -0.01328 -0.00591 3.18051 A88 3.44912 0.00183 0.03304 0.02662 0.06083 3.50995 A89 2.81986 0.00480 0.03672 0.06132 0.09471 2.91457 A90 2.74909 -0.00200 -0.04326 -0.02401 -0.06796 2.68112 A91 2.92335 -0.00048 -0.02520 0.00431 -0.01961 2.90374 A92 2.82412 0.00352 0.00927 0.05206 0.06630 2.89043 D1 -3.10926 -0.00224 -0.04668 -0.02533 -0.06613 3.10780 D2 0.98897 0.00153 0.05406 0.02336 0.07138 1.06035 D3 -1.06034 -0.00034 0.00293 -0.00097 0.00168 -1.05866 D4 -0.64481 0.00039 0.02356 -0.01046 0.01493 -0.62988 D5 -1.47809 -0.00109 -0.01613 0.00846 -0.00952 -1.48761 D6 -1.05839 -0.00030 0.00384 -0.00026 0.00392 -1.05447 D7 -0.98502 -0.00156 -0.05423 -0.02384 -0.07215 -1.05717 D8 3.11321 0.00222 0.04651 0.02485 0.06536 -3.10462 D9 1.06390 0.00034 -0.00462 0.00053 -0.00434 1.05956 D10 1.47943 0.00107 0.01601 -0.00897 0.00891 1.48834 D11 0.64616 -0.00041 -0.02368 0.00996 -0.01554 0.63062 D12 1.06586 0.00038 -0.00371 0.00123 -0.00210 1.06375 D13 1.09433 -0.00190 -0.05069 -0.02447 -0.06926 1.02507 D14 -1.09062 0.00187 0.05005 0.02421 0.06825 -1.02238 D15 -3.13993 0.00000 -0.00108 -0.00011 -0.00145 -3.14139 D16 -2.72440 0.00072 0.01955 -0.00961 0.01180 -2.71261 D17 2.72551 -0.00076 -0.02014 0.00932 -0.01266 2.71285 D18 -3.13798 0.00004 -0.00017 0.00060 0.00078 -3.13719 D19 1.74192 -0.00012 0.01254 0.00125 0.01294 1.75486 D20 -2.48277 0.00133 0.01960 0.02747 0.04570 -2.43707 D21 0.44295 0.00095 -0.00575 0.03264 0.02704 0.46999 D22 -0.45710 0.00147 0.03450 0.02996 0.06612 -0.39098 D23 0.29283 0.00108 0.02358 0.02483 0.04666 0.33949 D24 0.77241 0.00048 0.01759 0.01788 0.03480 0.80721 D25 0.12437 0.00124 0.02179 0.02217 0.04177 0.16615 D26 -0.31459 -0.00138 -0.02800 0.00257 -0.02787 -0.34247 D27 2.56527 -0.00131 -0.01069 -0.02180 -0.03248 2.53279 D28 2.98987 -0.00225 -0.01082 -0.03104 -0.04101 2.94886 D29 -2.07462 0.00106 0.00992 -0.00112 0.01287 -2.06174 D30 -0.63678 -0.00009 0.04922 0.01141 0.05904 -0.57774 D31 -0.21218 -0.00103 0.04909 0.00217 0.05051 -0.16166 D32 1.00652 0.00228 0.06983 0.03209 0.10440 1.11092 D33 1.89238 -0.00121 -0.01428 -0.00800 -0.02153 1.87085 D34 2.31698 -0.00215 -0.01441 -0.01723 -0.03006 2.28692 D35 -2.74750 0.00117 0.00633 0.01268 0.02382 -2.72368 D36 0.68235 0.00564 0.06622 0.09344 0.15571 0.83806 D37 2.93422 0.00084 -0.04376 0.02870 -0.01514 2.91908 D38 -1.20544 0.00049 0.07234 0.00432 0.07885 -1.12660 D39 2.88979 0.00447 0.04972 0.06890 0.11420 3.00399 D40 -1.14153 -0.00034 -0.06026 0.00416 -0.05665 -1.19818 D41 1.00200 -0.00068 0.05583 -0.02022 0.03733 1.03933 D42 -1.42533 0.00577 0.04098 0.10440 0.14497 -1.28037 D43 0.82653 0.00096 -0.06901 0.03966 -0.02588 0.80065 D44 2.97006 0.00062 0.04709 0.01528 0.06810 3.03816 D45 2.63033 0.00052 -0.01303 0.01900 0.00436 2.63470 D46 -1.80812 0.00099 0.01692 0.01326 0.02903 -1.77908 D47 -1.33327 0.00039 0.00916 0.00869 0.01776 -1.31551 D48 -1.80007 0.00065 0.01442 0.00838 0.02230 -1.77777 D49 -1.67840 -0.00147 -0.00126 -0.03061 -0.03083 -1.70923 D50 1.99461 0.00081 0.00156 0.02781 0.02462 2.01922 D51 -2.46791 0.00012 0.01325 0.01310 0.02440 -2.44351 D52 1.23202 -0.00080 0.00146 -0.04330 -0.04145 1.19057 D53 1.32178 -0.00065 -0.01668 -0.00637 -0.02315 1.29863 D54 -1.73597 0.00015 -0.01097 -0.00203 -0.01208 -1.74805 D55 2.48887 -0.00139 -0.01834 -0.02888 -0.04618 2.44268 D56 -0.43448 -0.00091 0.00686 -0.03319 -0.02657 -0.46106 D57 0.46214 -0.00145 -0.03244 -0.03075 -0.06489 0.39725 D58 -0.27897 -0.00114 -0.02493 -0.02578 -0.04887 -0.32784 D59 -0.11196 -0.00132 -0.02287 -0.02329 -0.04385 -0.15580 D60 -0.75889 -0.00053 -0.01929 -0.01882 -0.03735 -0.79624 D61 0.31552 0.00142 0.03117 -0.00190 0.03211 0.34763 D62 -2.56307 0.00139 0.01019 0.02229 0.03237 -2.53070 D63 -2.98886 0.00235 0.01030 0.03188 0.04133 -2.94753 D64 2.05219 -0.00090 -0.01487 0.00529 -0.01254 2.03966 D65 0.64799 0.00004 -0.05075 -0.01205 -0.06165 0.58634 D66 0.22219 0.00100 -0.05064 -0.00246 -0.05269 0.16951 D67 -1.01994 -0.00224 -0.07581 -0.02905 -0.10655 -1.12649 D68 -1.88566 0.00129 0.01272 0.00890 0.02118 -1.86448 D69 -2.31146 0.00225 0.01283 0.01848 0.03015 -2.28131 D70 2.72960 -0.00100 -0.01234 -0.00810 -0.02372 2.70588 D71 -2.88234 -0.00453 -0.04997 -0.06943 -0.11511 -2.99745 D72 1.14945 0.00029 0.05984 -0.00459 0.05569 1.20514 D73 -0.98733 0.00056 -0.05661 0.01864 -0.03986 -1.02719 D74 -0.67651 -0.00564 -0.06684 -0.09334 -0.15639 -0.83289 D75 -2.92790 -0.00082 0.04298 -0.02850 0.01441 -2.91349 D76 1.21851 -0.00055 -0.07347 -0.00527 -0.08114 1.13737 D77 1.43309 -0.00580 -0.04102 -0.10498 -0.14576 1.28733 D78 -0.81830 -0.00098 0.06879 -0.04013 0.02504 -0.79326 D79 -2.95508 -0.00070 -0.04766 -0.01690 -0.07052 -3.02559 D80 1.82228 -0.00102 -0.01441 -0.01401 -0.02739 1.79490 D81 1.81265 -0.00069 -0.01158 -0.00932 -0.02048 1.79218 D82 1.34948 -0.00043 -0.00714 -0.00963 -0.01686 1.33263 D83 -2.62183 -0.00056 0.01605 -0.01991 -0.00222 -2.62405 D84 -1.98494 -0.00078 0.00373 -0.02823 -0.02036 -2.00530 D85 1.68092 0.00151 0.00857 0.03057 0.03856 1.71948 D86 2.48094 -0.00017 -0.00990 -0.01398 -0.02177 2.45918 D87 -1.23465 0.00083 -0.00179 0.04402 0.04173 -1.19292 D88 -1.31505 0.00068 0.01915 0.00627 0.02536 -1.28969 D89 0.46993 0.00202 0.02095 0.01092 0.03218 0.50211 D90 -0.46745 -0.00202 -0.02223 -0.01123 -0.03398 -0.50144 D91 -1.63690 -0.00090 0.01685 -0.00226 0.01371 -1.62319 D92 -2.52949 0.00086 0.01690 0.01059 0.02639 -2.50310 D93 2.52806 -0.00082 -0.01726 -0.01030 -0.02589 2.50217 D94 1.63629 0.00093 -0.01701 0.00238 -0.01334 1.62295 D95 -2.48468 0.00145 0.00621 0.01892 0.02333 -2.46134 D96 -3.04095 0.00176 0.00728 0.03288 0.03779 -3.00316 D97 -1.91927 0.00120 0.00465 0.00620 0.01060 -1.90867 D98 2.48085 -0.00147 -0.00701 -0.01950 -0.02524 2.45561 D99 1.92458 -0.00116 -0.00594 -0.00554 -0.01079 1.91380 D100 3.04625 -0.00172 -0.00857 -0.03221 -0.03797 3.00828 D101 3.12628 0.00002 -0.00356 0.00168 -0.00161 3.12467 D102 2.57001 0.00033 -0.00249 0.01564 0.01284 2.58286 D103 -2.59150 -0.00023 -0.00512 -0.01104 -0.01434 -2.60584 Item Value Threshold Converged? Maximum Force 0.018124 0.000450 NO RMS Force 0.003074 0.000300 NO Maximum Displacement 0.323117 0.001800 NO RMS Displacement 0.051479 0.001200 NO Predicted change in Energy=-1.983990D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.139357 0.379455 1.132724 2 1 0 1.230269 0.367303 1.084006 3 1 0 -0.238758 1.403267 1.088945 4 1 0 -0.178013 -0.074837 2.070471 5 6 0 -1.961389 -0.453292 0.038375 6 1 0 -2.373039 0.551358 0.216766 7 1 0 -2.322899 -0.907775 -0.889172 8 1 0 -2.275875 -1.120674 0.838788 9 6 0 0.050627 -1.876069 0.032904 10 1 0 -0.254240 -2.364354 -0.897466 11 1 0 1.135021 -1.930070 0.212954 12 1 0 -0.476792 -2.398384 0.829155 13 6 0 0.103191 0.339216 -1.310078 14 1 0 1.195265 0.345366 -1.206725 15 1 0 -0.258468 1.366680 -1.204518 16 6 0 -0.307750 -0.250320 -2.532322 17 7 0 -0.800724 -0.971529 -3.306756 18 7 0 -0.429169 -0.420819 -0.043746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092067 0.000000 3 H 1.092281 1.797578 0.000000 4 H 1.089254 1.775348 1.775352 0.000000 5 C 2.510816 3.457369 2.741891 2.730031 0.000000 6 H 2.679676 3.710770 2.457967 2.940490 1.100273 7 H 3.436238 4.259608 3.687480 3.748841 1.094344 8 H 2.858344 3.816707 3.253106 2.647988 1.088559 9 C 2.510949 2.743918 3.457312 2.729174 2.464251 10 H 3.435852 3.686726 4.259229 3.749180 2.728061 11 H 2.677915 2.458806 3.710224 2.935357 3.434982 12 H 2.861500 3.260066 3.817944 2.651227 2.571525 13 C 2.443401 2.646268 2.646591 3.417401 2.590152 14 H 2.566929 2.291104 2.906145 3.578055 3.486057 15 H 2.568185 2.907308 2.293839 3.579105 2.785142 16 C 3.745542 3.978039 3.981543 4.607964 3.063365 17 N 4.734753 5.019581 5.027688 5.486929 3.578493 18 N 1.532234 2.155620 2.155582 2.157011 1.534762 6 7 8 9 10 6 H 0.000000 7 H 1.831579 0.000000 8 H 1.786629 1.741661 0.000000 9 C 3.435166 2.724233 2.575400 0.000000 10 H 3.772559 2.530028 2.940804 1.094054 0.000000 11 H 4.296974 3.770541 3.561039 1.100565 1.830759 12 H 3.559740 2.929620 2.206657 1.088577 1.741237 13 C 2.916843 2.760084 3.522621 2.591111 2.758133 14 H 3.847279 3.748157 4.287448 2.789561 3.088574 15 H 2.675109 3.087793 3.798942 3.484562 3.743650 16 C 3.530665 2.681980 3.999427 3.058085 2.672968 17 N 4.148080 2.857585 4.402709 3.563190 2.836068 18 N 2.188978 2.130278 2.163096 1.534221 2.129969 11 12 13 14 15 11 H 0.000000 12 H 1.788006 0.000000 13 C 2.921294 3.522379 0.000000 14 H 2.682672 3.803781 1.096971 0.000000 15 H 3.849623 4.284763 1.094359 1.776634 0.000000 16 C 3.526994 3.992779 1.417853 2.090719 2.092889 17 N 4.129681 4.387095 2.553789 3.182501 3.190716 18 N 2.188704 2.162172 1.569923 2.139707 2.138149 16 17 18 16 C 0.000000 17 N 1.167439 0.000000 18 N 2.497363 3.329950 0.000000 Symmetry turned off by external request. Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1761731 1.8263327 1.7520074 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 314.1095631344 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 160 RedAO= T NBF= 160 NBsUse= 160 1.00D-06 NBFU= 160 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -306.383179354 A.U. after 13 cycles Convg = 0.4250D-08 -V/T = 2.0104 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003698013 -0.005084194 0.000060781 2 1 -0.001445879 0.000217754 -0.001569750 3 1 0.000704014 -0.001401467 -0.001542953 4 1 -0.001808963 -0.002606668 -0.000859030 5 6 0.002106571 0.000983307 -0.009357117 6 1 0.005137754 -0.004953166 -0.005359992 7 1 -0.000798472 0.006916871 -0.000598269 8 1 0.005399016 0.002105001 0.005148421 9 6 0.000468929 0.002312672 -0.009311094 10 1 0.006687861 0.001486336 -0.000735939 11 1 -0.006577629 0.003132039 -0.005267198 12 1 0.000372787 0.005688021 0.005245370 13 6 0.008316434 0.009389008 0.030456302 14 1 -0.002064877 0.000277648 -0.001361546 15 1 0.000306912 -0.000409772 -0.001424982 16 6 -0.022921736 -0.033245524 -0.019574886 17 7 0.008713444 0.013029473 0.001799091 18 7 0.001101849 0.002162663 0.014252790 ------------------------------------------------------------------- Cartesian Forces: Max 0.033245524 RMS 0.008805603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.014789620 RMS 0.002245237 Search for a local minimum. Step number 8 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -1.91D-02 DEPred=-1.98D-02 R= 9.62D-01 SS= 1.41D+00 RLast= 1.05D+00 DXNew= 2.4000D+00 3.1474D+00 Trust test= 9.62D-01 RLast= 1.05D+00 DXMaxT set to 2.40D+00 ITU= 1 1 0 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00482 0.00665 0.00893 0.01225 0.01331 Eigenvalues --- 0.01835 0.01863 0.01931 0.02312 0.02385 Eigenvalues --- 0.02862 0.03407 0.03872 0.03923 0.04115 Eigenvalues --- 0.04370 0.04753 0.04978 0.05234 0.05536 Eigenvalues --- 0.05696 0.06396 0.06601 0.07059 0.07259 Eigenvalues --- 0.08010 0.08218 0.08399 0.09851 0.15792 Eigenvalues --- 0.16000 0.16230 0.16488 0.18906 0.22442 Eigenvalues --- 0.23866 0.24850 0.25154 0.28182 0.29056 Eigenvalues --- 0.29234 0.33141 0.33161 0.34312 0.34349 Eigenvalues --- 0.35124 0.40075 0.99025 RFO step: Lambda=-5.69059323D-03 EMin= 4.81864747D-03 Quartic linear search produced a step of 0.18630. Iteration 1 RMS(Cart)= 0.01966548 RMS(Int)= 0.00078786 Iteration 2 RMS(Cart)= 0.00038116 RMS(Int)= 0.00061853 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00061853 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06371 -0.00138 0.00137 -0.00222 -0.00085 2.06285 R2 2.06411 -0.00149 0.00143 -0.00255 -0.00112 2.06300 R3 2.05839 0.00087 -0.00870 0.00857 -0.00013 2.05826 R4 2.89550 -0.00996 0.00940 -0.01787 -0.00847 2.88704 R5 2.07921 -0.00394 0.00260 -0.01320 -0.01056 2.06865 R6 2.06801 -0.00091 0.00155 -0.00534 -0.00469 2.06332 R7 2.05708 0.00093 -0.00746 0.00827 0.00082 2.05790 R8 4.89468 -0.00261 -0.02235 -0.05154 -0.07374 4.82094 R9 5.26316 -0.00156 -0.01626 -0.03591 -0.05164 5.21151 R10 5.78892 -0.00039 -0.03993 -0.05057 -0.09025 5.69867 R11 2.90028 -0.00371 0.01812 -0.01575 0.00153 2.90182 R12 5.51203 -0.00515 -0.02553 -0.07750 -0.10323 5.40880 R13 5.21580 -0.00011 -0.00777 -0.02029 -0.02775 5.18805 R14 5.06821 -0.00359 -0.02883 -0.04536 -0.07310 4.99511 R15 5.40005 0.00133 -0.00179 0.00839 0.00534 5.40539 R16 2.06746 -0.00079 0.00150 -0.00501 -0.00437 2.06309 R17 2.07977 -0.00401 0.00267 -0.01366 -0.01091 2.06886 R18 2.05711 0.00093 -0.00742 0.00823 0.00081 2.05793 R19 4.89649 -0.00258 -0.02183 -0.05172 -0.07324 4.82325 R20 5.27151 -0.00169 -0.01654 -0.03722 -0.05323 5.21827 R21 5.77894 -0.00041 -0.04039 -0.05034 -0.09061 5.68833 R22 2.89926 -0.00345 0.01819 -0.01500 0.00237 2.90162 R23 5.21212 -0.00008 -0.00682 -0.02062 -0.02707 5.18504 R24 5.05118 -0.00369 -0.02889 -0.04554 -0.07363 4.97755 R25 5.35939 0.00145 -0.00213 0.01083 0.00757 5.36697 R26 5.52045 -0.00522 -0.02489 -0.07808 -0.10306 5.41739 R27 2.07297 -0.00127 0.00448 -0.00484 -0.00115 2.07182 R28 2.06804 -0.00035 0.00374 -0.00199 0.00080 2.06884 R29 2.67935 0.01479 -0.01034 0.04815 0.03851 2.71786 R30 2.96672 0.00061 -0.05376 -0.03133 -0.08560 2.88113 R31 4.04346 0.00116 -0.04143 -0.01013 -0.05199 3.99147 R32 4.04052 0.00155 -0.04148 -0.00803 -0.04990 3.99061 R33 2.20614 -0.01451 -0.00110 -0.00778 -0.00770 2.19843 R34 4.71933 0.00710 -0.06261 -0.00782 -0.06962 4.64971 A1 1.93312 0.00076 -0.00363 0.00154 -0.00223 1.93089 A2 1.90162 0.00253 0.00817 0.00951 0.01764 1.91926 A3 1.90772 -0.00092 0.00269 -0.01179 -0.00919 1.89853 A4 1.90135 0.00252 0.00811 0.00949 0.01756 1.91891 A5 1.90745 -0.00091 0.00272 -0.01192 -0.00928 1.89817 A6 1.91248 -0.00403 -0.01830 0.00336 -0.01497 1.89751 A7 1.97473 -0.00116 -0.00315 -0.01020 -0.01361 1.96111 A8 1.90975 0.00130 0.00431 0.00270 0.00590 1.91565 A9 1.27076 -0.00053 -0.00541 -0.01527 -0.02077 1.24999 A10 1.85201 0.00114 -0.00045 -0.00462 -0.00498 1.84703 A11 1.94214 0.00012 -0.00660 -0.00862 -0.01588 1.92627 A12 1.84748 0.00098 0.00395 0.02568 0.03060 1.87809 A13 1.66606 0.00064 0.00725 0.00810 0.01524 1.68130 A14 1.86840 0.00165 0.00088 0.01708 0.01831 1.88672 A15 2.49920 -0.00232 -0.00827 -0.01956 -0.02868 2.47052 A16 2.52114 -0.00244 -0.00372 0.00116 -0.00302 2.51812 A17 1.91850 -0.00298 0.00133 -0.02585 -0.02433 1.89417 A18 0.72599 0.00275 0.00532 0.01301 0.01851 0.74450 A19 2.15361 -0.00097 -0.00725 -0.00469 -0.01218 2.14143 A20 0.94325 0.00031 0.00045 0.01178 0.01212 0.95538 A21 1.97337 -0.00115 -0.00318 -0.00951 -0.01283 1.96054 A22 1.84717 0.00099 0.00403 0.02612 0.03121 1.87838 A23 1.66278 0.00056 0.00730 0.00819 0.01540 1.67818 A24 1.86890 0.00159 0.00098 0.01665 0.01791 1.88681 A25 1.91153 0.00133 0.00449 0.00203 0.00544 1.91697 A26 1.27393 -0.00038 -0.00550 -0.01488 -0.02054 1.25339 A27 1.85332 0.00110 -0.00070 -0.00441 -0.00509 1.84823 A28 1.94212 0.00016 -0.00660 -0.00859 -0.01591 1.92620 A29 2.49671 -0.00230 -0.00870 -0.01905 -0.02881 2.46790 A30 2.51815 -0.00242 -0.00357 0.00177 -0.00229 2.51587 A31 1.91786 -0.00300 0.00097 -0.02585 -0.02480 1.89307 A32 0.72571 0.00262 0.00514 0.01292 0.01825 0.74396 A33 2.16148 -0.00098 -0.00741 -0.00478 -0.01240 2.14907 A34 0.94775 0.00030 0.00041 0.01166 0.01194 0.95969 A35 0.99131 -0.00046 0.01065 0.01117 0.02156 1.01287 A36 1.06889 -0.00011 0.01121 0.01287 0.02370 1.09260 A37 1.34122 -0.00078 0.01256 0.01451 0.02703 1.36825 A38 2.41313 0.00057 0.00700 0.01936 0.02627 2.43940 A39 0.65478 -0.00065 0.00236 0.00170 0.00376 0.65854 A40 1.34247 -0.00078 0.01260 0.01459 0.02715 1.36961 A41 1.45349 -0.00048 0.01369 0.01653 0.02999 1.48348 A42 1.65434 -0.00100 0.01382 0.01730 0.03129 1.68563 A43 2.49051 0.00086 0.00034 0.01638 0.01606 2.50657 A44 1.16001 0.00088 -0.00097 0.00282 0.00204 1.16205 A45 1.80846 -0.00215 -0.00360 -0.00971 -0.01325 1.79520 A46 0.82997 -0.00055 0.00687 0.00838 0.01540 0.84537 A47 1.06656 -0.00010 0.01124 0.01302 0.02393 1.09049 A48 0.95258 0.00035 0.01216 0.01529 0.02712 0.97970 A49 1.45051 -0.00048 0.01368 0.01664 0.03013 1.48064 A50 2.61244 0.00046 0.01281 0.01883 0.03131 2.64374 A51 1.69006 -0.00023 0.00250 -0.00055 0.00182 1.69188 A52 0.87656 -0.00047 0.00651 0.00697 0.01334 0.88990 A53 2.41282 0.00049 0.00722 0.01979 0.02696 2.43978 A54 0.65399 -0.00063 0.00228 0.00192 0.00392 0.65791 A55 1.69150 -0.00012 0.00173 -0.00013 0.00142 1.69292 A56 2.61206 0.00035 0.01343 0.01864 0.03175 2.64381 A57 0.87739 -0.00040 0.00635 0.00716 0.01331 0.89070 A58 1.16321 0.00098 -0.00146 0.00280 0.00142 1.16463 A59 2.49106 0.00082 0.00013 0.01704 0.01645 2.50752 A60 1.80165 -0.00215 -0.00425 -0.00920 -0.01355 1.78810 A61 0.82734 -0.00045 0.00669 0.00865 0.01541 0.84276 A62 1.89088 0.00047 -0.01607 -0.00452 -0.02016 1.87073 A63 1.95206 0.00066 0.00721 -0.00347 0.00349 1.95555 A64 1.95816 0.00066 0.00851 -0.00480 0.00361 1.96177 A65 0.82862 -0.00078 0.01061 0.00748 0.01809 0.84671 A66 0.98261 -0.00004 0.01405 0.01400 0.02827 1.01087 A67 1.86272 0.00440 0.01514 0.02773 0.04218 1.90490 A68 0.98100 -0.00004 0.01405 0.01411 0.02841 1.00941 A69 0.98417 0.00112 0.01674 0.02131 0.03860 1.02277 A70 0.84494 -0.00050 0.01141 0.00702 0.01886 0.86380 A71 1.85200 0.00444 0.01501 0.02879 0.04330 1.89531 A72 0.84665 -0.00044 0.01151 0.00709 0.01907 0.86572 A73 2.21220 0.00437 0.02230 0.03163 0.05445 2.26665 A74 0.92089 0.00006 0.01075 0.00904 0.01947 0.94036 A75 1.91813 -0.00101 -0.01596 -0.00277 -0.01971 1.89843 A76 1.91879 -0.00098 -0.01599 -0.00291 -0.01985 1.89894 A77 1.81384 0.00130 0.02386 0.00693 0.03142 1.84527 A78 1.51938 0.00184 0.01521 0.00873 0.02426 1.54365 A79 1.52135 0.00171 0.01496 0.00878 0.02408 1.54543 A80 2.36230 0.00469 0.03044 0.02240 0.05454 2.41684 A81 1.86447 0.00075 -0.00171 0.01370 0.01052 1.87499 A82 2.48912 -0.00068 0.01115 -0.00961 0.00181 2.49093 A83 2.49001 -0.00058 0.01125 -0.00961 0.00187 2.49188 A84 0.85657 -0.00051 0.00576 -0.00094 0.00481 0.86137 A85 0.92358 0.00217 0.01283 0.01073 0.02462 0.94820 A86 0.92488 0.00232 0.01313 0.01073 0.02493 0.94981 A87 3.18051 0.00077 -0.00110 -0.01257 -0.01487 3.16564 A88 3.50995 0.00155 0.01133 0.03431 0.04661 3.55656 A89 2.91457 0.00316 0.01764 0.02381 0.04026 2.95482 A90 2.68112 -0.00224 -0.01266 -0.03344 -0.04669 2.63443 A91 2.90374 -0.00147 -0.00365 -0.00164 -0.00402 2.89972 A92 2.89043 0.00350 0.01235 0.01837 0.03240 2.92282 D1 3.10780 -0.00004 -0.01232 0.01355 0.00235 3.11015 D2 1.06035 0.00024 0.01330 0.00023 0.01235 1.07270 D3 -1.05866 0.00016 0.00031 0.00721 0.00743 -1.05123 D4 -0.62988 -0.00023 0.00278 0.00623 0.00937 -0.62051 D5 -1.48761 0.00036 -0.00177 0.00758 0.00541 -1.48219 D6 -1.05447 0.00016 0.00073 0.00711 0.00794 -1.04652 D7 -1.05717 -0.00024 -0.01344 0.00067 -0.01163 -1.06880 D8 -3.10462 0.00003 0.01218 -0.01266 -0.00163 -3.10624 D9 1.05956 -0.00005 -0.00081 -0.00567 -0.00655 1.05302 D10 1.48834 -0.00043 0.00166 -0.00666 -0.00461 1.48374 D11 0.63062 0.00016 -0.00290 -0.00531 -0.00857 0.62205 D12 1.06375 -0.00005 -0.00039 -0.00577 -0.00604 1.05772 D13 1.02507 -0.00014 -0.01290 0.00706 -0.00471 1.02036 D14 -1.02238 0.00013 0.01271 -0.00626 0.00530 -1.01708 D15 -3.14139 0.00006 -0.00027 0.00072 0.00038 -3.14101 D16 -2.71261 -0.00033 0.00220 -0.00026 0.00232 -2.71029 D17 2.71285 0.00026 -0.00236 0.00109 -0.00165 2.71121 D18 -3.13719 0.00006 0.00015 0.00062 0.00089 -3.13631 D19 1.75486 0.00099 0.00241 0.00041 0.00239 1.75725 D20 -2.43707 0.00258 0.00851 0.01472 0.02187 -2.41520 D21 0.46999 0.00128 0.00504 0.01338 0.01846 0.48845 D22 -0.39098 0.00042 0.01232 0.00576 0.01835 -0.37263 D23 0.33949 0.00153 0.00869 0.04881 0.05649 0.39598 D24 0.80721 0.00138 0.00648 0.04618 0.05179 0.85900 D25 0.16615 0.00170 0.00778 0.04823 0.05505 0.22119 D26 -0.34247 0.00240 -0.00519 0.04883 0.04240 -0.30007 D27 2.53279 -0.00059 -0.00605 -0.01050 -0.01659 2.51620 D28 2.94886 -0.00124 -0.00764 -0.01431 -0.02190 2.92696 D29 -2.06174 0.00143 0.00240 0.00579 0.00964 -2.05210 D30 -0.57774 -0.00101 0.01100 0.03099 0.04177 -0.53596 D31 -0.16166 -0.00166 0.00941 0.02718 0.03646 -0.12520 D32 1.11092 0.00102 0.01945 0.04728 0.06800 1.17892 D33 1.87085 -0.00205 -0.00401 -0.00840 -0.01240 1.85845 D34 2.28692 -0.00270 -0.00560 -0.01221 -0.01771 2.26921 D35 -2.72368 -0.00002 0.00444 0.00789 0.01383 -2.70985 D36 0.83806 0.00164 0.02901 0.01131 0.03982 0.87789 D37 2.91908 0.00034 -0.00282 0.01431 0.01151 2.93059 D38 -1.12660 0.00038 0.01469 0.00810 0.02311 -1.10349 D39 3.00399 0.00138 0.02128 0.00470 0.02506 3.02905 D40 -1.19818 0.00009 -0.01055 0.00771 -0.00325 -1.20143 D41 1.03933 0.00013 0.00696 0.00149 0.00834 1.04768 D42 -1.28037 0.00193 0.02701 0.03112 0.05839 -1.22198 D43 0.80065 0.00064 -0.00482 0.03412 0.03008 0.83073 D44 3.03816 0.00067 0.01269 0.02791 0.04167 3.07983 D45 2.63470 0.00074 0.00081 0.00036 0.00061 2.63531 D46 -1.77908 0.00005 0.00541 0.00662 0.01207 -1.76701 D47 -1.31551 0.00001 0.00331 0.00441 0.00790 -1.30760 D48 -1.77777 0.00003 0.00415 0.00600 0.01045 -1.76733 D49 -1.70923 0.00135 -0.00574 0.02337 0.01872 -1.69051 D50 2.01922 -0.00079 0.00459 -0.01186 -0.00793 2.01129 D51 -2.44351 0.00057 0.00455 0.00634 0.01071 -2.43280 D52 1.19057 -0.00132 -0.00772 -0.01879 -0.02628 1.16429 D53 1.29863 -0.00031 -0.00431 -0.01120 -0.01557 1.28307 D54 -1.74805 -0.00103 -0.00225 -0.00142 -0.00313 -1.75118 D55 2.44268 -0.00265 -0.00860 -0.01556 -0.02289 2.41980 D56 -0.46106 -0.00118 -0.00495 -0.01392 -0.01887 -0.47993 D57 0.39725 -0.00045 -0.01209 -0.00661 -0.01893 0.37832 D58 -0.32784 -0.00156 -0.00910 -0.04994 -0.05801 -0.38584 D59 -0.15580 -0.00172 -0.00817 -0.04944 -0.05662 -0.21243 D60 -0.79624 -0.00138 -0.00696 -0.04713 -0.05317 -0.84941 D61 0.34763 -0.00251 0.00598 -0.05095 -0.04357 0.30406 D62 -2.53070 0.00059 0.00603 0.01071 0.01682 -2.51388 D63 -2.94753 0.00126 0.00770 0.01466 0.02238 -2.92515 D64 2.03966 -0.00137 -0.00234 -0.00290 -0.00626 2.03340 D65 0.58634 0.00100 -0.01149 -0.03137 -0.04285 0.54349 D66 0.16951 0.00167 -0.00982 -0.02743 -0.03729 0.13222 D67 -1.12649 -0.00096 -0.01985 -0.04498 -0.06593 -1.19242 D68 -1.86448 0.00222 0.00395 0.00885 0.01286 -1.85162 D69 -2.28131 0.00289 0.00562 0.01280 0.01842 -2.26289 D70 2.70588 0.00026 -0.00442 -0.00475 -0.01023 2.69565 D71 -2.99745 -0.00142 -0.02144 -0.00499 -0.02558 -3.02303 D72 1.20514 -0.00012 0.01038 -0.00809 0.00264 1.20779 D73 -1.02719 -0.00027 -0.00743 -0.00198 -0.00935 -1.03654 D74 -0.83289 -0.00168 -0.02913 -0.01100 -0.03966 -0.87256 D75 -2.91349 -0.00037 0.00268 -0.01410 -0.01144 -2.92493 D76 1.13737 -0.00052 -0.01512 -0.00799 -0.02343 1.11393 D77 1.28733 -0.00194 -0.02715 -0.03166 -0.05913 1.22820 D78 -0.79326 -0.00063 0.00466 -0.03477 -0.03091 -0.82418 D79 -3.02559 -0.00078 -0.01314 -0.02866 -0.04290 -3.06850 D80 1.79490 -0.00013 -0.00510 -0.00822 -0.01337 1.78152 D81 1.79218 -0.00011 -0.00381 -0.00777 -0.01190 1.78028 D82 1.33263 -0.00007 -0.00314 -0.00599 -0.00932 1.32330 D83 -2.62405 -0.00084 -0.00041 -0.00208 -0.00193 -2.62598 D84 -2.00530 0.00073 -0.00379 0.00950 0.00627 -1.99903 D85 1.71948 -0.00147 0.00718 -0.02689 -0.02074 1.69874 D86 2.45918 -0.00076 -0.00405 -0.00823 -0.01204 2.44714 D87 -1.19292 0.00139 0.00777 0.01916 0.02662 -1.16630 D88 -1.28969 0.00028 0.00472 0.01002 0.01480 -1.27489 D89 0.50211 -0.00066 0.00600 0.00290 0.00891 0.51102 D90 -0.50144 0.00073 -0.00633 -0.00248 -0.00888 -0.51031 D91 -1.62319 0.00003 0.00255 0.00278 0.00507 -1.61813 D92 -2.50310 0.00053 0.00492 0.00660 0.01130 -2.49180 D93 2.50217 -0.00052 -0.00482 -0.00669 -0.01113 2.49104 D94 1.62295 0.00002 -0.00249 -0.00300 -0.00514 1.61781 D95 -2.46134 0.00116 0.00435 0.01098 0.01509 -2.44626 D96 -3.00316 0.00260 0.00704 0.01677 0.02345 -2.97971 D97 -1.90867 -0.00014 0.00198 0.00563 0.00777 -1.90090 D98 2.45561 -0.00121 -0.00470 -0.01120 -0.01584 2.43977 D99 1.91380 0.00023 -0.00201 -0.00541 -0.00748 1.90632 D100 3.00828 -0.00251 -0.00707 -0.01654 -0.02315 2.98513 D101 3.12467 0.00003 -0.00030 0.00137 0.00124 3.12592 D102 2.58286 0.00147 0.00239 0.00715 0.00960 2.59246 D103 -2.60584 -0.00127 -0.00267 -0.00398 -0.00607 -2.61191 Item Value Threshold Converged? Maximum Force 0.014790 0.000450 NO RMS Force 0.002245 0.000300 NO Maximum Displacement 0.104355 0.001800 NO RMS Displacement 0.019699 0.001200 NO Predicted change in Energy=-3.926290D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.124321 0.358271 1.143050 2 1 0 1.215055 0.348099 1.100406 3 1 0 -0.252574 1.382152 1.105555 4 1 0 -0.216788 -0.130059 2.054916 5 6 0 -1.955078 -0.435009 0.025596 6 1 0 -2.343745 0.575206 0.189103 7 1 0 -2.338266 -0.883929 -0.892991 8 1 0 -2.245892 -1.079832 0.853565 9 6 0 0.066098 -1.864320 0.020347 10 1 0 -0.226880 -2.371212 -0.901132 11 1 0 1.147896 -1.894469 0.185804 12 1 0 -0.447665 -2.356288 0.844939 13 6 0 0.094023 0.325891 -1.289886 14 1 0 1.186564 0.344678 -1.200376 15 1 0 -0.255815 1.359252 -1.198608 16 6 0 -0.336674 -0.292375 -2.514939 17 7 0 -0.815952 -0.990886 -3.312300 18 7 0 -0.422015 -0.410647 -0.058746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091615 0.000000 3 H 1.091690 1.795335 0.000000 4 H 1.089184 1.786029 1.785875 0.000000 5 C 2.490361 3.437764 2.714205 2.689384 0.000000 6 H 2.654887 3.680640 2.421579 2.915922 1.094684 7 H 3.428244 4.256479 3.671432 3.709332 1.091862 8 H 2.787445 3.752075 3.177763 2.542159 1.088991 9 C 2.490736 2.716878 3.437850 2.688338 2.475502 10 H 3.428134 3.671510 4.256195 3.709594 2.755789 11 H 2.653085 2.422832 3.680149 2.910170 3.432803 12 H 2.790138 3.184904 3.752588 2.544296 2.575835 13 C 2.433340 2.640208 2.640824 3.390014 2.551132 14 H 2.572974 2.300961 2.909431 3.576549 3.461334 15 H 2.574846 2.910559 2.304279 3.578406 2.757815 16 C 3.743894 3.986075 3.989873 4.574308 3.015608 17 N 4.749156 5.038834 5.046399 5.468732 3.570455 18 N 1.527753 2.144604 2.144396 2.142058 1.535575 6 7 8 9 10 6 H 0.000000 7 H 1.816599 0.000000 8 H 1.786123 1.759934 0.000000 9 C 3.433237 2.752512 2.579724 0.000000 10 H 3.788286 2.582640 2.970359 1.091741 0.000000 11 H 4.276782 3.786597 3.553496 1.094793 1.816239 12 H 3.552309 2.960171 2.205229 1.089008 1.760038 13 C 2.862216 2.745400 3.470683 2.552355 2.743806 14 H 3.800905 3.745449 4.246134 2.761391 3.076269 15 H 2.626770 3.076014 3.757785 3.461343 3.742418 16 C 3.477481 2.643297 3.951205 3.010135 2.634006 17 N 4.128755 2.860408 4.405345 3.556323 2.840077 18 N 2.174024 2.142890 2.146310 1.535473 2.142781 11 12 13 14 15 11 H 0.000000 12 H 1.787052 0.000000 13 C 2.866759 3.470589 0.000000 14 H 2.633775 3.761547 1.096362 0.000000 15 H 3.804431 4.244776 1.094784 1.763468 0.000000 16 C 3.473423 3.944722 1.438231 2.110490 2.113560 17 N 4.112164 4.391195 2.579170 3.202191 3.210077 18 N 2.173972 2.145419 1.524627 2.112194 2.111741 16 17 18 16 C 0.000000 17 N 1.163361 0.000000 18 N 2.460519 3.328285 0.000000 Symmetry turned off by external request. Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2673617 1.8257159 1.7716241 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.5244797566 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 160 RedAO= T NBF= 160 NBsUse= 160 1.00D-06 NBFU= 160 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -306.388153740 A.U. after 12 cycles Convg = 0.5126D-08 -V/T = 2.0102 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002455349 -0.003408104 -0.002623078 2 1 -0.001016431 0.000256510 0.000160894 3 1 0.000597864 -0.000892998 0.000172374 4 1 -0.000403466 -0.000596757 -0.000130014 5 6 0.004434677 -0.000873771 -0.006077860 6 1 0.002946085 -0.002049761 -0.003722229 7 1 -0.000014266 0.004061815 -0.000746300 8 1 0.002615127 0.001911410 0.002736596 9 6 -0.002262997 0.003998057 -0.006062268 10 1 0.003808908 0.001276822 -0.000761374 11 1 -0.002985249 0.002030733 -0.003671487 12 1 0.001099586 0.002964921 0.002771730 13 6 0.007883421 0.009360646 0.011615252 14 1 -0.001191468 -0.000970394 -0.002859665 15 1 -0.000991091 -0.000634889 -0.003000923 16 6 -0.012838076 -0.018408614 -0.006937090 17 7 0.005132737 0.007689167 -0.001303673 18 7 -0.004360011 -0.005714793 0.020439114 ------------------------------------------------------------------- Cartesian Forces: Max 0.020439114 RMS 0.005576586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006956888 RMS 0.001322831 Search for a local minimum. Step number 9 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -4.97D-03 DEPred=-3.93D-03 R= 1.27D+00 SS= 1.41D+00 RLast= 4.48D-01 DXNew= 4.0363D+00 1.3454D+00 Trust test= 1.27D+00 RLast= 4.48D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00664 0.00712 0.00910 0.01046 0.01353 Eigenvalues --- 0.01688 0.01868 0.01923 0.02332 0.02570 Eigenvalues --- 0.02904 0.03276 0.03449 0.04001 0.04016 Eigenvalues --- 0.04225 0.04751 0.04868 0.05213 0.05418 Eigenvalues --- 0.05578 0.06270 0.06391 0.06655 0.07232 Eigenvalues --- 0.07962 0.08289 0.08401 0.09801 0.16000 Eigenvalues --- 0.16058 0.16127 0.16346 0.18478 0.21421 Eigenvalues --- 0.22486 0.24539 0.24884 0.26658 0.28992 Eigenvalues --- 0.29269 0.33138 0.33161 0.34036 0.34312 Eigenvalues --- 0.34357 0.39180 0.94909 RFO step: Lambda=-6.30889965D-03 EMin= 6.64490074D-03 Quartic linear search produced a step of 0.76361. Iteration 1 RMS(Cart)= 0.05024446 RMS(Int)= 0.00229814 Iteration 2 RMS(Cart)= 0.00158421 RMS(Int)= 0.00114919 Iteration 3 RMS(Cart)= 0.00000092 RMS(Int)= 0.00114919 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06285 -0.00103 -0.00065 0.00028 -0.00037 2.06248 R2 2.06300 -0.00105 -0.00085 0.00016 -0.00069 2.06231 R3 2.05826 0.00028 -0.00010 -0.01040 -0.01050 2.04776 R4 2.88704 -0.00541 -0.00647 -0.03274 -0.03920 2.84783 R5 2.06865 -0.00156 -0.00807 -0.00893 -0.01593 2.05272 R6 2.06332 -0.00018 -0.00358 -0.00270 -0.00625 2.05707 R7 2.05790 0.00025 0.00062 -0.00649 -0.00586 2.05203 R8 4.82094 -0.00110 -0.05631 0.10080 0.04461 4.86555 R9 5.21151 -0.00125 -0.03943 0.06639 0.02735 5.23886 R10 5.69867 -0.00082 -0.06891 -0.03696 -0.10535 5.59332 R11 2.90182 -0.00385 0.00117 -0.01882 -0.01663 2.88518 R12 5.40880 -0.00307 -0.07883 0.00387 -0.07542 5.33338 R13 5.18805 -0.00015 -0.02119 0.06569 0.04298 5.23103 R14 4.99511 -0.00255 -0.05582 -0.07541 -0.12912 4.86598 R15 5.40539 0.00109 0.00407 0.00895 0.01060 5.41599 R16 2.06309 -0.00013 -0.00334 -0.00255 -0.00584 2.05725 R17 2.06886 -0.00157 -0.00833 -0.00915 -0.01642 2.05244 R18 2.05793 0.00025 0.00062 -0.00644 -0.00582 2.05211 R19 4.82325 -0.00110 -0.05593 0.10028 0.04468 4.86793 R20 5.21827 -0.00132 -0.04065 0.06452 0.02418 5.24246 R21 5.68833 -0.00080 -0.06919 -0.03786 -0.10672 5.58161 R22 2.90162 -0.00367 0.00181 -0.01751 -0.01465 2.88697 R23 5.18504 -0.00016 -0.02067 0.06479 0.04267 5.22771 R24 4.97755 -0.00257 -0.05622 -0.07690 -0.13154 4.84601 R25 5.36697 0.00119 0.00578 0.01428 0.01793 5.38490 R26 5.41739 -0.00310 -0.07870 0.00324 -0.07568 5.34171 R27 2.07182 -0.00178 -0.00088 0.00040 -0.00207 2.06975 R28 2.06884 -0.00122 0.00061 0.00226 0.00087 2.06971 R29 2.71786 0.00642 0.02941 0.01126 0.04511 2.76297 R30 2.88113 0.00377 -0.06536 0.22232 0.15756 3.03869 R31 3.99147 0.00261 -0.03970 0.16525 0.12538 4.11685 R32 3.99061 0.00284 -0.03811 0.16685 0.12867 4.11928 R33 2.19843 -0.00696 -0.00588 -0.00669 -0.00995 2.18848 R34 4.64971 0.00513 -0.05317 0.09229 0.03772 4.68743 A1 1.93089 -0.00037 -0.00170 -0.00992 -0.01171 1.91917 A2 1.91926 0.00029 0.01347 0.01549 0.02883 1.94809 A3 1.89853 0.00044 -0.00702 0.01013 0.00301 1.90154 A4 1.91891 0.00028 0.01341 0.01555 0.02883 1.94775 A5 1.89817 0.00046 -0.00709 0.01012 0.00293 1.90111 A6 1.89751 -0.00111 -0.01143 -0.04218 -0.05373 1.84378 A7 1.96111 -0.00109 -0.01040 -0.02539 -0.03602 1.92509 A8 1.91565 0.00083 0.00450 0.01125 0.01378 1.92943 A9 1.24999 -0.00057 -0.01586 -0.04139 -0.05706 1.19292 A10 1.84703 0.00013 -0.00380 -0.02677 -0.02979 1.81724 A11 1.92627 0.00013 -0.01212 -0.01998 -0.03168 1.89459 A12 1.87809 0.00084 0.02337 0.03407 0.05761 1.93569 A13 1.68130 -0.00015 0.01164 -0.02064 -0.01007 1.67123 A14 1.88672 0.00132 0.01398 0.02684 0.04100 1.92771 A15 2.47052 -0.00082 -0.02190 0.02504 0.00185 2.47237 A16 2.51812 -0.00095 -0.00231 0.01539 0.01277 2.53089 A17 1.89417 -0.00207 -0.01858 -0.02577 -0.04454 1.84962 A18 0.74450 0.00114 0.01414 0.01212 0.02607 0.77058 A19 2.14143 -0.00053 -0.00930 0.01742 0.00699 2.14842 A20 0.95538 0.00002 0.00926 0.00102 0.00939 0.96477 A21 1.96054 -0.00108 -0.00980 -0.02500 -0.03490 1.92563 A22 1.87838 0.00083 0.02383 0.03441 0.05858 1.93696 A23 1.67818 -0.00018 0.01176 -0.02021 -0.00950 1.66868 A24 1.88681 0.00128 0.01368 0.02631 0.04001 1.92682 A25 1.91697 0.00084 0.00415 0.01054 0.01272 1.92968 A26 1.25339 -0.00047 -0.01569 -0.04129 -0.05685 1.19654 A27 1.84823 0.00012 -0.00389 -0.02709 -0.03026 1.81797 A28 1.92620 0.00016 -0.01215 -0.01958 -0.03137 1.89484 A29 2.46790 -0.00079 -0.02200 0.02575 0.00210 2.46999 A30 2.51587 -0.00095 -0.00175 0.01646 0.01436 2.53023 A31 1.89307 -0.00208 -0.01893 -0.02564 -0.04496 1.84811 A32 0.74396 0.00107 0.01394 0.01220 0.02597 0.76993 A33 2.14907 -0.00053 -0.00947 0.01711 0.00645 2.15552 A34 0.95969 0.00001 0.00912 0.00044 0.00864 0.96833 A35 1.01287 -0.00069 0.01646 -0.01301 0.00259 1.01546 A36 1.09260 -0.00027 0.01810 -0.00591 0.01143 1.10402 A37 1.36825 -0.00070 0.02064 -0.01217 0.00717 1.37542 A38 2.43940 -0.00009 0.02006 -0.02467 -0.00509 2.43430 A39 0.65854 -0.00030 0.00287 -0.01155 -0.00894 0.64960 A40 1.36961 -0.00071 0.02073 -0.01232 0.00714 1.37675 A41 1.48348 -0.00033 0.02290 -0.00632 0.01546 1.49894 A42 1.68563 -0.00069 0.02389 -0.01044 0.01173 1.69736 A43 2.50657 0.00037 0.01227 -0.01166 -0.00030 2.50627 A44 1.16205 0.00017 0.00155 -0.01384 -0.01136 1.15068 A45 1.79520 -0.00112 -0.01012 -0.04429 -0.05318 1.74203 A46 0.84537 -0.00040 0.01176 -0.00552 0.00545 0.85082 A47 1.09049 -0.00027 0.01827 -0.00557 0.01196 1.10245 A48 0.97970 0.00011 0.02071 0.00635 0.02627 1.00597 A49 1.48064 -0.00032 0.02301 -0.00590 0.01598 1.49662 A50 2.64374 -0.00011 0.02391 -0.01921 0.00416 2.64791 A51 1.69188 -0.00045 0.00139 -0.02158 -0.01973 1.67215 A52 0.88990 -0.00041 0.01018 -0.00500 0.00476 0.89466 A53 2.43978 -0.00014 0.02058 -0.02387 -0.00360 2.43618 A54 0.65791 -0.00028 0.00299 -0.01133 -0.00858 0.64932 A55 1.69292 -0.00036 0.00109 -0.02114 -0.01978 1.67314 A56 2.64381 -0.00020 0.02424 -0.01922 0.00471 2.64852 A57 0.89070 -0.00035 0.01016 -0.00466 0.00501 0.89572 A58 1.16463 0.00025 0.00109 -0.01429 -0.01248 1.15215 A59 2.50752 0.00037 0.01256 -0.01051 0.00116 2.50868 A60 1.78810 -0.00109 -0.01035 -0.04450 -0.05380 1.73430 A61 0.84276 -0.00031 0.01177 -0.00448 0.00635 0.84911 A62 1.87073 0.00089 -0.01539 0.02693 0.01106 1.88179 A63 1.95555 0.00033 0.00267 0.03857 0.03900 1.99455 A64 1.96177 0.00028 0.00275 0.03774 0.03861 2.00038 A65 0.84671 -0.00064 0.01381 0.01414 0.02786 0.87457 A66 1.01087 -0.00007 0.02159 0.02369 0.04580 1.05668 A67 1.90490 0.00294 0.03221 0.03996 0.07136 1.97626 A68 1.00941 -0.00007 0.02170 0.02399 0.04624 1.05565 A69 1.02277 0.00066 0.02947 0.03794 0.06884 1.09161 A70 0.86380 -0.00050 0.01440 0.00551 0.01957 0.88337 A71 1.89531 0.00297 0.03307 0.04280 0.07555 1.97086 A72 0.86572 -0.00047 0.01456 0.00566 0.01991 0.88563 A73 2.26665 0.00260 0.04158 0.04226 0.08355 2.35020 A74 0.94036 -0.00014 0.01486 0.01665 0.03091 0.97126 A75 1.89843 -0.00038 -0.01505 -0.00572 -0.01891 1.87952 A76 1.89894 -0.00037 -0.01516 -0.00585 -0.01908 1.87986 A77 1.84527 0.00087 0.02400 0.05746 0.08103 1.92629 A78 1.54365 0.00161 0.01853 0.06676 0.08515 1.62880 A79 1.54543 0.00154 0.01839 0.06693 0.08519 1.63062 A80 2.41684 0.00224 0.04164 0.06491 0.10569 2.52253 A81 1.87499 0.00122 0.00803 0.04191 0.04735 1.92234 A82 2.49093 -0.00155 0.00138 -0.06247 -0.06070 2.43023 A83 2.49188 -0.00151 0.00143 -0.06332 -0.06148 2.43040 A84 0.86137 -0.00099 0.00367 -0.02852 -0.02492 0.83646 A85 0.94820 0.00023 0.01880 -0.01220 0.00658 0.95478 A86 0.94981 0.00030 0.01904 -0.01236 0.00667 0.95648 A87 3.16564 0.00027 -0.01136 -0.03014 -0.04328 3.12236 A88 3.55656 0.00065 0.03559 0.01420 0.04908 3.60564 A89 2.95482 0.00233 0.03074 0.07397 0.10166 3.05648 A90 2.63443 -0.00088 -0.03565 -0.00212 -0.03740 2.59703 A91 2.89972 -0.00037 -0.00307 0.03156 0.03088 2.93061 A92 2.92282 0.00266 0.02474 0.08144 0.10940 3.03222 D1 3.11015 0.00047 0.00179 0.02138 0.02291 3.13306 D2 1.07270 -0.00057 0.00943 -0.02219 -0.01251 1.06019 D3 -1.05123 0.00000 0.00568 0.00026 0.00582 -1.04541 D4 -0.62051 -0.00058 0.00716 -0.01509 -0.00623 -0.62674 D5 -1.48219 0.00045 0.00413 0.01506 0.01746 -1.46474 D6 -1.04652 -0.00002 0.00607 0.00047 0.00675 -1.03977 D7 -1.06880 0.00055 -0.00888 0.02140 0.01225 -1.05655 D8 -3.10624 -0.00049 -0.00124 -0.02216 -0.02317 -3.12942 D9 1.05302 0.00009 -0.00500 0.00029 -0.00485 1.04817 D10 1.48374 -0.00049 -0.00352 -0.01506 -0.01690 1.46684 D11 0.62205 0.00054 -0.00654 0.01508 0.00679 0.62884 D12 1.05772 0.00006 -0.00461 0.00049 -0.00391 1.05380 D13 1.02036 0.00051 -0.00360 0.02144 0.01758 1.03794 D14 -1.01708 -0.00053 0.00404 -0.02212 -0.01785 -1.03493 D15 -3.14101 0.00005 0.00029 0.00032 0.00048 -3.14053 D16 -2.71029 -0.00053 0.00177 -0.01502 -0.01157 -2.72186 D17 2.71121 0.00050 -0.00126 0.01512 0.01212 2.72333 D18 -3.13631 0.00002 0.00068 0.00053 0.00142 -3.13489 D19 1.75725 0.00021 0.00183 -0.02283 -0.02009 1.73716 D20 -2.41520 0.00114 0.01670 -0.00166 0.01269 -2.40251 D21 0.48845 0.00087 0.01410 0.02980 0.04414 0.53259 D22 -0.37263 -0.00016 0.01401 0.00011 0.01541 -0.35722 D23 0.39598 0.00070 0.04314 0.03387 0.07582 0.47180 D24 0.85900 0.00072 0.03955 0.02756 0.06627 0.92527 D25 0.22119 0.00074 0.04203 0.03581 0.07654 0.29773 D26 -0.30007 0.00172 0.03238 0.04976 0.08075 -0.21932 D27 2.51620 -0.00035 -0.01267 -0.01737 -0.03140 2.48480 D28 2.92696 -0.00063 -0.01672 -0.02805 -0.04618 2.88078 D29 -2.05210 0.00105 0.00736 0.01001 0.01936 -2.03275 D30 -0.53596 -0.00070 0.03190 -0.01464 0.01687 -0.51910 D31 -0.12520 -0.00098 0.02784 -0.02532 0.00208 -0.12312 D32 1.17892 0.00070 0.05192 0.01274 0.06763 1.24654 D33 1.85845 -0.00085 -0.00947 0.00119 -0.00827 1.85018 D34 2.26921 -0.00113 -0.01353 -0.00949 -0.02305 2.24616 D35 -2.70985 0.00055 0.01056 0.02857 0.04249 -2.66736 D36 0.87789 0.00094 0.03041 0.05138 0.08303 0.96092 D37 2.93059 0.00097 0.00879 0.06437 0.07578 3.00638 D38 -1.10349 -0.00005 0.01765 -0.00760 0.01199 -1.09150 D39 3.02905 0.00054 0.01914 0.02486 0.04449 3.07355 D40 -1.20143 0.00057 -0.00248 0.03786 0.03724 -1.16419 D41 1.04768 -0.00045 0.00637 -0.03412 -0.02655 1.02112 D42 -1.22198 0.00114 0.04458 0.06581 0.11009 -1.11189 D43 0.83073 0.00117 0.02297 0.07880 0.10284 0.93357 D44 3.07983 0.00015 0.03182 0.00682 0.03905 3.11888 D45 2.63531 0.00037 0.00047 0.01514 0.01638 2.65169 D46 -1.76701 -0.00028 0.00922 0.01136 0.02018 -1.74683 D47 -1.30760 -0.00014 0.00603 0.00760 0.01359 -1.29401 D48 -1.76733 -0.00022 0.00798 0.01132 0.01876 -1.74857 D49 -1.69051 0.00082 0.01429 -0.01485 -0.00022 -1.69073 D50 2.01129 -0.00056 -0.00606 0.02266 0.01662 2.02791 D51 -2.43280 0.00025 0.00818 0.01569 0.02377 -2.40903 D52 1.16429 -0.00101 -0.02007 -0.03877 -0.05913 1.10517 D53 1.28307 -0.00013 -0.01189 -0.00035 -0.01190 1.27117 D54 -1.75118 -0.00024 -0.00239 0.02088 0.01777 -1.73341 D55 2.41980 -0.00118 -0.01748 0.00013 -0.01510 2.40470 D56 -0.47993 -0.00081 -0.01441 -0.03143 -0.04598 -0.52591 D57 0.37832 0.00015 -0.01445 -0.00169 -0.01726 0.36106 D58 -0.38584 -0.00070 -0.04429 -0.03489 -0.07808 -0.46392 D59 -0.21243 -0.00074 -0.04324 -0.03671 -0.07874 -0.29116 D60 -0.84941 -0.00071 -0.04060 -0.02843 -0.06826 -0.91767 D61 0.30406 -0.00182 -0.03327 -0.05172 -0.08345 0.22061 D62 -2.51388 0.00034 0.01285 0.01693 0.03121 -2.48267 D63 -2.92515 0.00063 0.01709 0.02788 0.04649 -2.87865 D64 2.03340 -0.00101 -0.00478 -0.00373 -0.00984 2.02356 D65 0.54349 0.00071 -0.03272 0.01447 -0.01824 0.52525 D66 0.13222 0.00100 -0.02847 0.02541 -0.00295 0.12926 D67 -1.19242 -0.00064 -0.05035 -0.00620 -0.05929 -1.25171 D68 -1.85162 0.00095 0.00982 -0.00059 0.00924 -1.84238 D69 -2.26289 0.00123 0.01406 0.01035 0.02453 -2.23836 D70 2.69565 -0.00040 -0.00781 -0.02126 -0.03180 2.66385 D71 -3.02303 -0.00057 -0.01953 -0.02551 -0.04564 -3.06866 D72 1.20779 -0.00059 0.00202 -0.03860 -0.03851 1.16928 D73 -1.03654 0.00035 -0.00714 0.03255 0.02426 -1.01227 D74 -0.87256 -0.00096 -0.03029 -0.05164 -0.08321 -0.95576 D75 -2.92493 -0.00098 -0.00874 -0.06473 -0.07608 -3.00100 D76 1.11393 -0.00004 -0.01789 0.00642 -0.01331 1.10063 D77 1.22820 -0.00114 -0.04516 -0.06660 -0.11155 1.11665 D78 -0.82418 -0.00116 -0.02361 -0.07970 -0.10442 -0.92860 D79 -3.06850 -0.00022 -0.03276 -0.00855 -0.04165 -3.11015 D80 1.78152 0.00022 -0.01021 -0.01409 -0.02378 1.75774 D81 1.78028 0.00016 -0.00909 -0.01393 -0.02239 1.75789 D82 1.32330 0.00009 -0.00712 -0.01046 -0.01740 1.30590 D83 -2.62598 -0.00043 -0.00147 -0.01737 -0.01951 -2.64549 D84 -1.99903 0.00050 0.00479 -0.02663 -0.02179 -2.02082 D85 1.69874 -0.00094 -0.01584 0.00977 -0.00632 1.69241 D86 2.44714 -0.00039 -0.00919 -0.01912 -0.02794 2.41920 D87 -1.16630 0.00104 0.02033 0.03913 0.05967 -1.10662 D88 -1.27489 0.00010 0.01130 -0.00155 0.00957 -1.26533 D89 0.51102 -0.00069 0.00681 -0.00468 0.00171 0.51273 D90 -0.51031 0.00075 -0.00678 0.00538 -0.00109 -0.51140 D91 -1.61813 0.00022 0.00387 -0.00434 -0.00044 -1.61857 D92 -2.49180 0.00031 0.00863 0.00739 0.01572 -2.47608 D93 2.49104 -0.00032 -0.00850 -0.00761 -0.01568 2.47536 D94 1.61781 -0.00020 -0.00392 0.00432 0.00039 1.61821 D95 -2.44626 0.00083 0.01152 0.02388 0.03602 -2.41024 D96 -2.97971 0.00162 0.01790 0.03788 0.05628 -2.92343 D97 -1.90090 0.00010 0.00594 0.01126 0.01846 -1.88244 D98 2.43977 -0.00085 -0.01210 -0.02490 -0.03800 2.40177 D99 1.90632 -0.00006 -0.00571 -0.01090 -0.01774 1.88857 D100 2.98513 -0.00158 -0.01768 -0.03752 -0.05557 2.92956 D101 3.12592 0.00004 0.00095 0.00373 0.00529 3.13120 D102 2.59246 0.00083 0.00733 0.01773 0.02555 2.61801 D103 -2.61191 -0.00069 -0.00464 -0.00889 -0.01227 -2.62418 Item Value Threshold Converged? Maximum Force 0.006957 0.000450 NO RMS Force 0.001323 0.000300 NO Maximum Displacement 0.256874 0.001800 NO RMS Displacement 0.049671 0.001200 NO Predicted change in Energy=-5.542171D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.081445 0.298194 1.207452 2 1 0 1.172837 0.295627 1.200140 3 1 0 -0.288718 1.324820 1.204721 4 1 0 -0.313501 -0.265991 2.044087 5 6 0 -1.943966 -0.395325 0.017048 6 1 0 -2.280163 0.631846 0.125849 7 1 0 -2.354293 -0.832778 -0.891369 8 1 0 -2.220557 -0.981225 0.888468 9 6 0 0.100777 -1.841118 0.012234 10 1 0 -0.173537 -2.369606 -0.899145 11 1 0 1.180901 -1.815743 0.123168 12 1 0 -0.361255 -2.299492 0.881522 13 6 0 0.108355 0.345191 -1.350024 14 1 0 1.200660 0.358965 -1.270737 15 1 0 -0.246488 1.378318 -1.270715 16 6 0 -0.401125 -0.386401 -2.508880 17 7 0 -0.866856 -1.056038 -3.330991 18 7 0 -0.417903 -0.404721 -0.028525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091419 0.000000 3 H 1.091325 1.787569 0.000000 4 H 1.083625 1.799128 1.798841 0.000000 5 C 2.449555 3.404641 2.666329 2.604616 0.000000 6 H 2.618851 3.631852 2.368550 2.890242 1.086253 7 H 3.408367 4.253040 3.649031 3.619803 1.088557 8 H 2.652900 3.639040 3.024874 2.341768 1.085889 9 C 2.450627 2.669478 3.405422 2.604050 2.504260 10 H 3.408801 3.650094 4.253035 3.620415 2.805640 11 H 2.617862 2.370193 3.632172 2.885290 3.434187 12 H 2.655218 3.031435 3.639417 2.342854 2.622621 13 C 2.558050 2.763859 2.764790 3.474406 2.574737 14 H 2.719882 2.471846 3.046148 3.697474 3.480807 15 H 2.723146 3.048251 2.476375 3.700832 2.772287 16 C 3.809549 4.086484 4.090446 4.555401 2.959856 17 N 4.830184 5.149611 5.155134 5.460937 3.578557 18 N 1.507009 2.128511 2.128121 2.079871 1.526772 6 7 8 9 10 6 H 0.000000 7 H 1.784756 0.000000 8 H 1.785255 1.791017 0.000000 9 C 3.434725 2.803679 2.625985 0.000000 10 H 3.807519 2.667883 3.051796 1.088651 0.000000 11 H 4.239063 3.806980 3.584972 1.086102 1.785047 12 H 3.584130 3.044107 2.279228 1.085929 1.791907 13 C 2.822303 2.768143 3.492000 2.575996 2.766384 14 H 3.760458 3.768536 4.261808 2.774189 3.077596 15 H 2.577488 3.078261 3.758519 3.483005 3.767005 16 C 3.392552 2.574968 3.899503 2.953663 2.564399 17 N 4.098309 2.866020 4.431923 3.567887 2.849566 18 N 2.136894 2.162716 2.103045 1.527720 2.162977 11 12 13 14 15 11 H 0.000000 12 H 1.785318 0.000000 13 C 2.826709 3.492088 0.000000 14 H 2.583160 3.760212 1.095265 0.000000 15 H 3.765950 4.262814 1.095242 1.770119 0.000000 16 C 3.387256 3.893113 1.462103 2.157379 2.161295 17 N 4.086768 4.421207 2.615092 3.243686 3.248951 18 N 2.137795 2.102749 1.608004 2.178544 2.179828 16 17 18 16 C 0.000000 17 N 1.158095 0.000000 18 N 2.480479 3.395888 0.000000 Symmetry turned off by external request. Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3717345 1.7733948 1.7521816 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 314.3947980861 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 160 RedAO= T NBF= 160 NBsUse= 160 1.00D-06 NBFU= 160 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -306.388439455 A.U. after 13 cycles Convg = 0.5980D-08 -V/T = 2.0102 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002970561 0.004143188 -0.010626753 2 1 -0.000697642 -0.000700787 0.002234254 3 1 -0.000400867 -0.000798600 0.002206976 4 1 0.001476966 0.002034386 0.006858312 5 6 0.009286646 -0.001617855 -0.002785630 6 1 -0.000793679 0.002472880 0.000114418 7 1 0.001516386 -0.001698468 -0.000363260 8 1 -0.004283762 -0.000701168 0.001266270 9 6 -0.004912914 0.008589899 -0.002705192 10 1 -0.002028537 0.000770143 -0.000183922 11 1 0.002695279 0.000105982 0.000101710 12 1 0.000826788 -0.004412217 0.001197182 13 6 -0.007764673 -0.012084594 0.026027799 14 1 -0.001520757 -0.003255621 -0.003968472 15 1 -0.002830756 -0.002674029 -0.004129891 16 6 0.004835749 0.007562655 0.007925456 17 7 -0.000805458 -0.001169651 -0.005196170 18 7 0.002430673 0.003433858 -0.017973086 ------------------------------------------------------------------- Cartesian Forces: Max 0.026027799 RMS 0.005977891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008643678 RMS 0.001422219 Search for a local minimum. Step number 10 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -2.86D-04 DEPred=-5.54D-03 R= 5.16D-02 Trust test= 5.16D-02 RLast= 6.85D-01 DXMaxT set to 1.20D+00 ITU= -1 1 1 1 0 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00665 0.00788 0.00928 0.01340 0.01503 Eigenvalues --- 0.01803 0.01927 0.02051 0.02309 0.02725 Eigenvalues --- 0.03097 0.03150 0.03710 0.04020 0.04211 Eigenvalues --- 0.04233 0.04756 0.04888 0.05132 0.05423 Eigenvalues --- 0.05850 0.06099 0.06225 0.06688 0.07203 Eigenvalues --- 0.08061 0.08412 0.08652 0.09890 0.15994 Eigenvalues --- 0.16003 0.16615 0.16693 0.17986 0.21557 Eigenvalues --- 0.22947 0.24616 0.25413 0.26680 0.29203 Eigenvalues --- 0.29570 0.33136 0.33161 0.33902 0.34312 Eigenvalues --- 0.34359 0.39754 0.92642 RFO step: Lambda=-3.24898870D-03 EMin= 6.64602593D-03 Quartic linear search produced a step of -0.49166. Iteration 1 RMS(Cart)= 0.02626357 RMS(Int)= 0.00108514 Iteration 2 RMS(Cart)= 0.00057547 RMS(Int)= 0.00063328 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00063328 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06248 -0.00071 0.00018 -0.00456 -0.00438 2.05811 R2 2.06231 -0.00062 0.00034 -0.00450 -0.00416 2.05815 R3 2.04776 0.00369 0.00516 0.00537 0.01053 2.05829 R4 2.84783 0.00384 0.01927 -0.00927 0.01001 2.85784 R5 2.05272 0.00228 0.00783 -0.00926 -0.00223 2.05049 R6 2.05707 0.00024 0.00307 -0.00481 -0.00235 2.05472 R7 2.05203 0.00248 0.00288 0.00360 0.00648 2.05851 R8 4.86555 -0.00310 -0.02193 -0.12081 -0.14233 4.72322 R9 5.23886 -0.00086 -0.01345 -0.09443 -0.10809 5.13077 R10 5.59332 -0.00090 0.05180 -0.07427 -0.02302 5.57029 R11 2.88518 0.00022 0.00818 -0.02909 -0.02212 2.86306 R12 5.33338 -0.00117 0.03708 -0.12981 -0.09216 5.24122 R13 5.23103 -0.00209 -0.02113 -0.07860 -0.09918 5.13185 R14 4.86598 0.00060 0.06349 -0.06511 -0.00226 4.86372 R15 5.41599 0.00124 -0.00521 0.01087 0.00696 5.42295 R16 2.05725 0.00023 0.00287 -0.00472 -0.00244 2.05481 R17 2.05244 0.00236 0.00807 -0.00942 -0.00216 2.05027 R18 2.05211 0.00247 0.00286 0.00357 0.00643 2.05854 R19 4.86793 -0.00319 -0.02197 -0.12166 -0.14331 4.72461 R20 5.24246 -0.00081 -0.01189 -0.09529 -0.10738 5.13508 R21 5.58161 -0.00077 0.05247 -0.07216 -0.02007 5.56155 R22 2.88697 0.00015 0.00720 -0.02811 -0.02210 2.86487 R23 5.22771 -0.00219 -0.02098 -0.07971 -0.10022 5.12749 R24 4.84601 0.00073 0.06467 -0.06306 0.00121 4.84723 R25 5.38490 0.00131 -0.00882 0.01573 0.00810 5.39300 R26 5.34171 -0.00121 0.03721 -0.13135 -0.09371 5.24799 R27 2.06975 -0.00020 0.00102 -0.00709 -0.00518 2.06457 R28 2.06971 -0.00010 -0.00043 -0.00440 -0.00372 2.06599 R29 2.76297 -0.00262 -0.02218 0.04165 0.01854 2.78151 R30 3.03869 -0.00595 -0.07747 -0.08946 -0.16636 2.87233 R31 4.11685 -0.00310 -0.06165 -0.04765 -0.10967 4.00718 R32 4.11928 -0.00313 -0.06326 -0.04652 -0.11016 4.00912 R33 2.18848 0.00386 0.00489 -0.00445 -0.00081 2.18767 R34 4.68743 -0.00399 -0.01854 -0.01312 -0.03159 4.65583 A1 1.91917 -0.00083 0.00576 -0.00438 0.00135 1.92052 A2 1.94809 -0.00451 -0.01417 -0.01347 -0.02782 1.92027 A3 1.90154 0.00087 -0.00148 0.00786 0.00627 1.90782 A4 1.94775 -0.00449 -0.01418 -0.01324 -0.02761 1.92014 A5 1.90111 0.00089 -0.00144 0.00807 0.00652 1.90762 A6 1.84378 0.00864 0.02642 0.01705 0.04329 1.88707 A7 1.92509 0.00000 0.01771 -0.00914 0.00844 1.93354 A8 1.92943 -0.00071 -0.00678 -0.00167 -0.00798 1.92146 A9 1.19292 0.00036 0.02805 -0.01443 0.01350 1.20642 A10 1.81724 -0.00034 0.01465 -0.00658 0.00738 1.82462 A11 1.89459 -0.00011 0.01557 -0.00661 0.00858 1.90317 A12 1.93569 -0.00070 -0.02832 0.01600 -0.01204 1.92365 A13 1.67123 0.00005 0.00495 0.00820 0.01366 1.68489 A14 1.92771 -0.00042 -0.02016 0.02019 -0.00008 1.92763 A15 2.47237 0.00080 -0.00091 -0.01757 -0.01802 2.45435 A16 2.53089 0.00113 -0.00628 0.00658 0.00086 2.53175 A17 1.84962 0.00201 0.02190 -0.01925 0.00307 1.85269 A18 0.77058 -0.00083 -0.01282 0.01093 -0.00202 0.76856 A19 2.14842 -0.00018 -0.00344 -0.00723 -0.01052 2.13790 A20 0.96477 0.00028 -0.00462 0.01478 0.01045 0.97523 A21 1.92563 0.00003 0.01716 -0.00880 0.00825 1.93388 A22 1.93696 -0.00075 -0.02880 0.01598 -0.01262 1.92433 A23 1.66868 0.00005 0.00467 0.00846 0.01362 1.68230 A24 1.92682 -0.00044 -0.01967 0.01966 -0.00012 1.92670 A25 1.92968 -0.00074 -0.00625 -0.00250 -0.00829 1.92139 A26 1.19654 0.00038 0.02795 -0.01429 0.01355 1.21009 A27 1.81797 -0.00028 0.01488 -0.00604 0.00823 1.82620 A28 1.89484 -0.00010 0.01542 -0.00633 0.00871 1.90355 A29 2.46999 0.00087 -0.00103 -0.01624 -0.01665 2.45335 A30 2.53023 0.00110 -0.00706 0.00693 0.00039 2.53062 A31 1.84811 0.00206 0.02210 -0.01848 0.00412 1.85223 A32 0.76993 -0.00082 -0.01277 0.01123 -0.00166 0.76827 A33 2.15552 -0.00017 -0.00317 -0.00772 -0.01068 2.14484 A34 0.96833 0.00029 -0.00425 0.01455 0.01060 0.97893 A35 1.01546 0.00028 -0.00128 0.01973 0.01915 1.03461 A36 1.10402 0.00019 -0.00562 0.01924 0.01402 1.11804 A37 1.37542 0.00085 -0.00352 0.02856 0.02592 1.40134 A38 2.43430 0.00179 0.00250 0.03835 0.04074 2.47504 A39 0.64960 0.00061 0.00440 0.00911 0.01364 0.66324 A40 1.37675 0.00084 -0.00351 0.02848 0.02583 1.40259 A41 1.49894 0.00073 -0.00760 0.02760 0.02052 1.51946 A42 1.69736 0.00134 -0.00577 0.03679 0.03204 1.72940 A43 2.50627 0.00164 0.00015 0.03850 0.03757 2.54384 A44 1.15068 0.00052 0.00559 0.00137 0.00632 1.15701 A45 1.74203 0.00103 0.02614 0.00296 0.02769 1.76971 A46 0.85082 0.00065 -0.00268 0.01821 0.01601 0.86683 A47 1.10245 0.00019 -0.00588 0.01939 0.01390 1.11635 A48 1.00597 -0.00009 -0.01292 0.01571 0.00300 1.00897 A49 1.49662 0.00076 -0.00786 0.02783 0.02051 1.51713 A50 2.64791 0.00127 -0.00205 0.02786 0.02467 2.67257 A51 1.67215 0.00075 0.00970 0.00004 0.00936 1.68152 A52 0.89466 0.00038 -0.00234 0.01882 0.01690 0.91156 A53 2.43618 0.00172 0.00177 0.03845 0.04000 2.47618 A54 0.64932 0.00064 0.00422 0.00937 0.01375 0.66308 A55 1.67314 0.00085 0.00973 0.00110 0.01059 1.68373 A56 2.64852 0.00116 -0.00231 0.02689 0.02325 2.67177 A57 0.89572 0.00038 -0.00247 0.01924 0.01725 0.91296 A58 1.15215 0.00059 0.00613 0.00177 0.00738 1.15954 A59 2.50868 0.00163 -0.00057 0.03938 0.03776 2.54644 A60 1.73430 0.00116 0.02645 0.00489 0.03012 1.76442 A61 0.84911 0.00067 -0.00312 0.01895 0.01641 0.86552 A62 1.88179 -0.00056 -0.00544 0.00449 -0.00332 1.87847 A63 1.99455 -0.00173 -0.01918 -0.02838 -0.04692 1.94763 A64 2.00038 -0.00189 -0.01898 -0.03187 -0.05035 1.95003 A65 0.87457 -0.00023 -0.01370 0.00554 -0.00828 0.86629 A66 1.05668 -0.00038 -0.02252 0.01110 -0.01187 1.04481 A67 1.97626 -0.00031 -0.03508 0.04254 0.00779 1.98405 A68 1.05565 -0.00037 -0.02273 0.01120 -0.01198 1.04367 A69 1.09161 -0.00076 -0.03385 0.01499 -0.01972 1.07188 A70 0.88337 0.00025 -0.00962 0.00776 -0.00187 0.88150 A71 1.97086 -0.00034 -0.03715 0.04366 0.00661 1.97747 A72 0.88563 0.00022 -0.00979 0.00759 -0.00224 0.88339 A73 2.35020 -0.00005 -0.04108 0.04947 0.00845 2.35865 A74 0.97126 -0.00077 -0.01520 -0.00350 -0.01870 0.95256 A75 1.87952 0.00094 0.00930 0.01346 0.02185 1.90138 A76 1.87986 0.00089 0.00938 0.01310 0.02159 1.90145 A77 1.92629 -0.00250 -0.03984 -0.00495 -0.04421 1.88208 A78 1.62880 -0.00226 -0.04187 -0.00031 -0.04202 1.58678 A79 1.63062 -0.00223 -0.04188 0.00003 -0.04171 1.58890 A80 2.52253 -0.00295 -0.05197 0.00361 -0.04817 2.47437 A81 1.92234 -0.00131 -0.02328 0.00781 -0.01443 1.90791 A82 2.43023 0.00113 0.02984 -0.01197 0.01783 2.44806 A83 2.43040 0.00115 0.03023 -0.01235 0.01781 2.44821 A84 0.83646 0.00043 0.01225 0.00915 0.02136 0.85782 A85 0.95478 -0.00035 -0.00324 0.00491 0.00166 0.95644 A86 0.95648 -0.00038 -0.00328 0.00427 0.00092 0.95740 A87 3.12236 -0.00035 0.02128 -0.01610 0.00552 3.12788 A88 3.60564 -0.00069 -0.02413 0.02444 0.00100 3.60664 A89 3.05648 -0.00093 -0.04998 0.01861 -0.02945 3.02704 A90 2.59703 0.00118 0.01839 -0.02046 -0.00245 2.59458 A91 2.93061 0.00101 -0.01518 0.01019 -0.00567 2.92494 A92 3.03222 -0.00118 -0.05379 0.01715 -0.03838 2.99384 D1 3.13306 -0.00031 -0.01127 0.00906 -0.00165 3.13141 D2 1.06019 0.00025 0.00615 -0.01448 -0.00883 1.05136 D3 -1.04541 0.00000 -0.00286 -0.00201 -0.00479 -1.05019 D4 -0.62674 0.00012 0.00306 0.00207 0.00473 -0.62200 D5 -1.46474 -0.00019 -0.00858 -0.00709 -0.01521 -1.47995 D6 -1.03977 -0.00007 -0.00332 -0.00307 -0.00647 -1.04624 D7 -1.05655 -0.00026 -0.00602 0.01321 0.00771 -1.04884 D8 -3.12942 0.00030 0.01139 -0.01033 0.00052 -3.12889 D9 1.04817 0.00005 0.00238 0.00214 0.00457 1.05274 D10 1.46684 0.00017 0.00831 0.00622 0.01409 1.48093 D11 0.62884 -0.00014 -0.00334 -0.00294 -0.00586 0.62298 D12 1.05380 -0.00002 0.00192 0.00108 0.00288 1.05669 D13 1.03794 -0.00027 -0.00864 0.01131 0.00321 1.04115 D14 -1.03493 0.00029 0.00877 -0.01223 -0.00397 -1.03890 D15 -3.14053 0.00003 -0.00024 0.00025 0.00007 -3.14046 D16 -2.72186 0.00015 0.00569 0.00433 0.00959 -2.71227 D17 2.72333 -0.00015 -0.00596 -0.00484 -0.01036 2.71297 D18 -3.13489 -0.00003 -0.00070 -0.00082 -0.00161 -3.13651 D19 1.73716 -0.00030 0.00988 -0.01129 -0.00194 1.73522 D20 -2.40251 -0.00168 -0.00624 -0.00876 -0.01451 -2.41702 D21 0.53259 -0.00069 -0.02170 0.00086 -0.02107 0.51152 D22 -0.35722 0.00012 -0.00758 -0.01013 -0.01814 -0.37536 D23 0.47180 0.00025 -0.03728 0.04193 0.00493 0.47673 D24 0.92527 0.00049 -0.03258 0.04382 0.01134 0.93661 D25 0.29773 0.00017 -0.03763 0.04264 0.00529 0.30302 D26 -0.21932 0.00054 -0.03970 0.05421 0.01384 -0.20548 D27 2.48480 0.00060 0.01544 -0.00457 0.01150 2.49630 D28 2.88078 0.00101 0.02271 -0.00423 0.01916 2.89994 D29 -2.03275 0.00033 -0.00952 0.02243 0.01202 -2.02072 D30 -0.51910 -0.00027 -0.00829 0.01644 0.00861 -0.51049 D31 -0.12312 0.00014 -0.00102 0.01679 0.01628 -0.10684 D32 1.24654 -0.00054 -0.03325 0.04345 0.00913 1.25568 D33 1.85018 0.00059 0.00406 -0.00470 -0.00078 1.84940 D34 2.24616 0.00100 0.01133 -0.00436 0.00689 2.25305 D35 -2.66736 0.00032 -0.02089 0.02230 -0.00026 -2.66762 D36 0.96092 -0.00166 -0.04082 -0.00170 -0.04300 0.91792 D37 3.00638 -0.00077 -0.03726 0.02601 -0.01243 2.99394 D38 -1.09150 -0.00006 -0.00589 -0.00945 -0.01614 -1.10764 D39 3.07355 -0.00199 -0.02188 -0.00474 -0.02706 3.04649 D40 -1.16419 -0.00110 -0.01831 0.02297 0.00351 -1.16067 D41 1.02112 -0.00039 0.01305 -0.01248 -0.00019 1.02093 D42 -1.11189 -0.00186 -0.05413 0.01402 -0.03971 -1.15160 D43 0.93357 -0.00096 -0.05056 0.04173 -0.00915 0.92442 D44 3.11888 -0.00025 -0.01920 0.00628 -0.01285 3.10603 D45 2.65169 -0.00127 -0.00805 -0.01920 -0.02779 2.62390 D46 -1.74683 -0.00056 -0.00992 -0.00353 -0.01314 -1.75997 D47 -1.29401 -0.00038 -0.00668 -0.00228 -0.00895 -1.30296 D48 -1.74857 -0.00034 -0.00922 0.00061 -0.00822 -1.75678 D49 -1.69073 0.00242 0.00011 0.06053 0.06284 -1.62789 D50 2.02791 -0.00205 -0.00817 -0.04093 -0.04853 1.97938 D51 -2.40903 -0.00081 -0.01168 -0.01263 -0.02445 -2.43349 D52 1.10517 0.00077 0.02907 -0.00232 0.02681 1.13197 D53 1.27117 -0.00028 0.00585 -0.01674 -0.01088 1.26029 D54 -1.73341 0.00028 -0.00874 0.00990 0.00163 -1.73178 D55 2.40470 0.00171 0.00742 0.00819 0.01514 2.41984 D56 -0.52591 0.00070 0.02261 -0.00200 0.02081 -0.50510 D57 0.36106 -0.00011 0.00849 0.00899 0.01784 0.37889 D58 -0.46392 -0.00023 0.03839 -0.04302 -0.00484 -0.46876 D59 -0.29116 -0.00015 0.03871 -0.04372 -0.00523 -0.29640 D60 -0.91767 -0.00045 0.03356 -0.04467 -0.01114 -0.92881 D61 0.22061 -0.00062 0.04103 -0.05726 -0.01572 0.20489 D62 -2.48267 -0.00061 -0.01534 0.00450 -0.01146 -2.49413 D63 -2.87865 -0.00102 -0.02286 0.00409 -0.01947 -2.89812 D64 2.02356 -0.00039 0.00484 -0.02001 -0.01461 2.00895 D65 0.52525 0.00032 0.00897 -0.01632 -0.00765 0.51759 D66 0.12926 -0.00009 0.00145 -0.01674 -0.01567 0.11360 D67 -1.25171 0.00054 0.02915 -0.04084 -0.01081 -1.26252 D68 -1.84238 -0.00064 -0.00454 0.00427 -0.00017 -1.84255 D69 -2.23836 -0.00105 -0.01206 0.00385 -0.00818 -2.24654 D70 2.66385 -0.00043 0.01564 -0.02025 -0.00332 2.66053 D71 -3.06866 0.00200 0.02244 0.00450 0.02737 -3.04129 D72 1.16928 0.00108 0.01893 -0.02345 -0.00336 1.16592 D73 -1.01227 0.00040 -0.01193 0.01191 0.00073 -1.01155 D74 -0.95576 0.00171 0.04091 0.00174 0.04313 -0.91263 D75 -3.00100 0.00079 0.03740 -0.02620 0.01240 -2.98861 D76 1.10063 0.00011 0.00654 0.00916 0.01648 1.11711 D77 1.11665 0.00191 0.05485 -0.01438 0.04011 1.15675 D78 -0.92860 0.00098 0.05134 -0.04232 0.00938 -0.91922 D79 -3.11015 0.00031 0.02048 -0.00696 0.01346 -3.09669 D80 1.75774 0.00051 0.01169 0.00106 0.01237 1.77011 D81 1.75789 0.00028 0.01101 -0.00315 0.00739 1.76528 D82 1.30590 0.00033 0.00856 -0.00009 0.00838 1.31428 D83 -2.64549 0.00124 0.00959 0.01693 0.02698 -2.61851 D84 -2.02082 0.00201 0.01071 0.03766 0.04776 -1.97305 D85 1.69241 -0.00254 0.00311 -0.06601 -0.06509 1.62732 D86 2.41920 0.00077 0.01374 0.00960 0.02331 2.44251 D87 -1.10662 -0.00080 -0.02934 0.00279 -0.02659 -1.13321 D88 -1.26533 0.00022 -0.00470 0.01493 0.01014 -1.25519 D89 0.51273 0.00014 -0.00084 0.00902 0.00893 0.52167 D90 -0.51140 -0.00012 0.00054 -0.00825 -0.00837 -0.51977 D91 -1.61857 0.00013 0.00022 -0.00293 -0.00275 -1.62132 D92 -2.47608 -0.00033 -0.00773 -0.00110 -0.00869 -2.48477 D93 2.47536 0.00028 0.00771 0.00043 0.00802 2.48338 D94 1.61821 -0.00022 -0.00019 0.00232 0.00222 1.62042 D95 -2.41024 -0.00072 -0.01771 0.00571 -0.01237 -2.42260 D96 -2.92343 -0.00117 -0.02767 0.00104 -0.02702 -2.95045 D97 -1.88244 -0.00033 -0.00907 0.00913 -0.00051 -1.88295 D98 2.40177 0.00077 0.01868 -0.00525 0.01395 2.41572 D99 1.88857 0.00031 0.00872 -0.00992 -0.00071 1.88787 D100 2.92956 0.00116 0.02732 -0.00183 0.02581 2.95538 D101 3.13120 -0.00004 -0.00260 0.00175 -0.00124 3.12996 D102 2.61801 -0.00050 -0.01256 -0.00292 -0.01590 2.60211 D103 -2.62418 0.00035 0.00603 0.00516 0.01062 -2.61357 Item Value Threshold Converged? Maximum Force 0.008644 0.000450 NO RMS Force 0.001422 0.000300 NO Maximum Displacement 0.147743 0.001800 NO RMS Displacement 0.026360 0.001200 NO Predicted change in Energy=-3.742649D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.100846 0.325827 1.175524 2 1 0 1.189782 0.321754 1.156856 3 1 0 -0.268801 1.350202 1.161115 4 1 0 -0.258812 -0.187809 2.066128 5 6 0 -1.937339 -0.413366 0.005344 6 1 0 -2.289283 0.605513 0.129461 7 1 0 -2.341876 -0.853339 -0.902964 8 1 0 -2.215864 -1.013503 0.870720 9 6 0 0.081496 -1.840778 0.000976 10 1 0 -0.196722 -2.364760 -0.910283 11 1 0 1.159036 -1.833143 0.127401 12 1 0 -0.393144 -2.306574 0.863758 13 6 0 0.083970 0.309282 -1.274965 14 1 0 1.174895 0.327365 -1.218747 15 1 0 -0.267627 1.342964 -1.219018 16 6 0 -0.384256 -0.360040 -2.499424 17 7 0 -0.836835 -1.013478 -3.341076 18 7 0 -0.422852 -0.411596 -0.036505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089104 0.000000 3 H 1.089124 1.784710 0.000000 4 H 1.089198 1.784616 1.784552 0.000000 5 C 2.463723 3.412517 2.688866 2.667426 0.000000 6 H 2.623965 3.638675 2.387723 2.915965 1.085073 7 H 3.417226 4.253976 3.662465 3.687491 1.087312 8 H 2.693299 3.669225 3.076115 2.437380 1.089319 9 C 2.464572 2.690892 3.413354 2.667015 2.472492 10 H 3.417367 3.662351 4.254036 3.688088 2.770570 11 H 2.622877 2.388369 3.638815 2.911371 3.408549 12 H 2.696435 3.082154 3.670953 2.439858 2.589527 13 C 2.450603 2.671466 2.672536 3.395217 2.499420 14 H 2.624141 2.375656 2.965501 3.620956 3.425359 15 H 2.627579 2.968449 2.380145 3.624297 2.715087 16 C 3.769745 4.038666 4.042005 4.570521 2.947672 17 N 4.803401 5.110911 5.116578 5.500336 3.573481 18 N 1.512305 2.136001 2.135874 2.120862 1.515067 6 7 8 9 10 6 H 0.000000 7 H 1.787992 0.000000 8 H 1.782152 1.785352 0.000000 9 C 3.409023 2.768551 2.592045 0.000000 10 H 3.779206 2.624144 3.012441 1.087361 0.000000 11 H 4.223500 3.778631 3.551659 1.084958 1.788150 12 H 3.551730 3.005122 2.234813 1.089331 1.785830 13 C 2.773535 2.715658 3.412177 2.500157 2.713352 14 H 3.727675 3.723098 4.202504 2.717368 3.037107 15 H 2.539552 3.037457 3.703453 3.427314 3.721231 16 C 3.387101 2.573772 3.890972 2.943044 2.565042 17 N 4.095774 2.869701 4.431810 3.563294 2.853851 18 N 2.132046 2.151405 2.097675 1.516025 2.151621 11 12 13 14 15 11 H 0.000000 12 H 1.782027 0.000000 13 C 2.777118 3.412401 0.000000 14 H 2.545616 3.705835 1.092523 0.000000 15 H 3.733078 4.203908 1.093274 1.764174 0.000000 16 C 3.384079 3.885881 1.471913 2.131575 2.133837 17 N 4.084811 4.421492 2.620380 3.217017 3.221792 18 N 2.133080 2.098166 1.519972 2.120508 2.121535 16 17 18 16 C 0.000000 17 N 1.157665 0.000000 18 N 2.463760 3.384351 0.000000 Symmetry turned off by external request. Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4363669 1.8017500 1.7747848 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 316.8328759875 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 160 RedAO= T NBF= 160 NBsUse= 160 1.00D-06 NBFU= 160 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -306.391873741 A.U. after 13 cycles Convg = 0.3187D-08 -V/T = 2.0098 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000550708 -0.000793418 0.000391394 2 1 0.000840709 -0.000545595 -0.000207111 3 1 -0.000799562 0.000630645 -0.000241668 4 1 0.000190192 0.000266192 0.000696335 5 6 0.002117684 -0.003435297 0.004289681 6 1 -0.000948270 0.003435000 -0.000747836 7 1 0.001432687 -0.001041890 -0.001658076 8 1 -0.003463037 0.000959879 -0.000164935 9 6 -0.004215189 0.001157521 0.004262345 10 1 -0.001382305 0.000921370 -0.001540882 11 1 0.003641737 0.000274989 -0.000779488 12 1 0.002079945 -0.003004926 -0.000177526 13 6 0.000237753 0.000772587 -0.005783621 14 1 0.000769882 -0.001372943 -0.002163579 15 1 -0.001497011 -0.000235870 -0.002209840 16 6 0.002175095 0.003146160 0.014262850 17 7 -0.000495170 -0.000557890 -0.007070192 18 7 -0.000134431 -0.000576514 -0.001157849 ------------------------------------------------------------------- Cartesian Forces: Max 0.014262850 RMS 0.002915705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004750281 RMS 0.000764220 Search for a local minimum. Step number 11 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 10 11 DE= -3.43D-03 DEPred=-3.74D-03 R= 9.18D-01 SS= 1.41D+00 RLast= 4.82D-01 DXNew= 2.0182D+00 1.4450D+00 Trust test= 9.18D-01 RLast= 4.82D-01 DXMaxT set to 1.44D+00 ITU= 1 -1 1 1 1 0 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00665 0.00883 0.00927 0.01365 0.01567 Eigenvalues --- 0.01879 0.01941 0.02127 0.02328 0.02861 Eigenvalues --- 0.03181 0.03279 0.03870 0.04014 0.04064 Eigenvalues --- 0.04119 0.04639 0.04842 0.05139 0.05368 Eigenvalues --- 0.05553 0.06103 0.06259 0.06634 0.07205 Eigenvalues --- 0.07801 0.08360 0.08910 0.09615 0.15929 Eigenvalues --- 0.16001 0.16091 0.16450 0.18255 0.20705 Eigenvalues --- 0.22679 0.24377 0.24801 0.26424 0.28972 Eigenvalues --- 0.29259 0.33136 0.33161 0.33895 0.34312 Eigenvalues --- 0.34363 0.39087 0.92402 RFO step: Lambda=-8.64425314D-04 EMin= 6.64608987D-03 Quartic linear search produced a step of -0.07912. Iteration 1 RMS(Cart)= 0.00512082 RMS(Int)= 0.00007369 Iteration 2 RMS(Cart)= 0.00003730 RMS(Int)= 0.00005693 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005693 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05811 0.00085 0.00035 0.00205 0.00239 2.06050 R2 2.05815 0.00087 0.00033 0.00214 0.00246 2.06061 R3 2.05829 0.00038 -0.00083 0.00106 0.00023 2.05851 R4 2.85784 0.00019 -0.00079 0.00096 0.00017 2.85801 R5 2.05049 0.00225 0.00018 0.00787 0.00810 2.05859 R6 2.05472 0.00124 0.00019 0.00343 0.00369 2.05841 R7 2.05851 0.00022 -0.00051 0.00043 -0.00008 2.05843 R8 4.72322 0.00117 0.01126 0.00548 0.01670 4.73992 R9 5.13077 0.00030 0.00855 0.00513 0.01372 5.14449 R10 5.57029 -0.00078 0.00182 -0.01181 -0.00995 5.56034 R11 2.86306 0.00066 0.00175 0.00265 0.00447 2.86753 R12 5.24122 0.00107 0.00729 -0.00091 0.00631 5.24753 R13 5.13185 -0.00024 0.00785 -0.00411 0.00372 5.13557 R14 4.86372 -0.00104 0.00018 -0.01883 -0.01863 4.84509 R15 5.42295 0.00106 -0.00055 -0.00071 -0.00130 5.42165 R16 2.05481 0.00124 0.00019 0.00329 0.00354 2.05836 R17 2.05027 0.00230 0.00017 0.00812 0.00834 2.05861 R18 2.05854 0.00024 -0.00051 0.00050 -0.00001 2.05853 R19 4.72461 0.00113 0.01134 0.00526 0.01657 4.74119 R20 5.13508 0.00035 0.00850 0.00602 0.01455 5.14964 R21 5.56155 -0.00078 0.00159 -0.01153 -0.00992 5.55163 R22 2.86487 0.00051 0.00175 0.00211 0.00392 2.86879 R23 5.12749 -0.00027 0.00793 -0.00462 0.00332 5.13081 R24 4.84723 -0.00103 -0.00010 -0.01864 -0.01872 4.82850 R25 5.39300 0.00111 -0.00064 0.00310 0.00241 5.39540 R26 5.24799 0.00110 0.00741 -0.00126 0.00609 5.25409 R27 2.06457 -0.00029 0.00041 0.00087 0.00126 2.06583 R28 2.06599 -0.00058 0.00029 -0.00004 0.00022 2.06621 R29 2.78151 -0.00470 -0.00147 -0.01645 -0.01803 2.76348 R30 2.87233 0.00125 0.01316 -0.00325 0.00984 2.88217 R31 4.00718 0.00070 0.00868 0.00613 0.01483 4.02201 R32 4.00912 0.00057 0.00872 0.00533 0.01407 4.02319 R33 2.18767 0.00475 0.00006 0.00375 0.00390 2.19157 R34 4.65583 -0.00236 0.00250 -0.02574 -0.02324 4.63259 A1 1.92052 0.00069 -0.00011 0.00377 0.00366 1.92418 A2 1.92027 -0.00023 0.00220 -0.00239 -0.00016 1.92011 A3 1.90782 -0.00068 -0.00050 -0.00344 -0.00393 1.90388 A4 1.92014 -0.00021 0.00218 -0.00222 -0.00001 1.92013 A5 1.90762 -0.00074 -0.00052 -0.00370 -0.00421 1.90341 A6 1.88707 0.00116 -0.00342 0.00800 0.00460 1.89166 A7 1.93354 -0.00012 -0.00067 0.00023 -0.00046 1.93307 A8 1.92146 -0.00020 0.00063 -0.00278 -0.00216 1.91929 A9 1.20642 -0.00038 -0.00107 -0.00456 -0.00562 1.20080 A10 1.82462 -0.00091 -0.00058 -0.00719 -0.00773 1.81689 A11 1.90317 -0.00023 -0.00068 -0.00053 -0.00123 1.90194 A12 1.92365 0.00012 0.00095 -0.00463 -0.00357 1.92008 A13 1.68489 -0.00099 -0.00108 -0.00654 -0.00763 1.67726 A14 1.92763 -0.00078 0.00001 -0.01068 -0.01068 1.91695 A15 2.45435 0.00145 0.00143 0.01683 0.01816 2.47251 A16 2.53175 0.00115 -0.00007 0.01163 0.01141 2.54316 A17 1.85269 0.00124 -0.00024 0.01907 0.01872 1.87141 A18 0.76856 -0.00094 0.00016 -0.00412 -0.00396 0.76460 A19 2.13790 0.00065 0.00083 0.00398 0.00478 2.14268 A20 0.97523 -0.00004 -0.00083 -0.00148 -0.00234 0.97288 A21 1.93388 -0.00007 -0.00065 0.00006 -0.00062 1.93326 A22 1.92433 0.00011 0.00100 -0.00472 -0.00361 1.92072 A23 1.68230 -0.00096 -0.00108 -0.00662 -0.00770 1.67460 A24 1.92670 -0.00078 0.00001 -0.01059 -0.01058 1.91612 A25 1.92139 -0.00024 0.00066 -0.00280 -0.00216 1.91923 A26 1.21009 -0.00042 -0.00107 -0.00484 -0.00590 1.20419 A27 1.82620 -0.00088 -0.00065 -0.00713 -0.00775 1.81845 A28 1.90355 -0.00024 -0.00069 -0.00076 -0.00148 1.90208 A29 2.45335 0.00146 0.00132 0.01728 0.01849 2.47184 A30 2.53062 0.00115 -0.00003 0.01158 0.01140 2.54202 A31 1.85223 0.00127 -0.00033 0.01952 0.01908 1.87131 A32 0.76827 -0.00090 0.00013 -0.00391 -0.00378 0.76449 A33 2.14484 0.00064 0.00085 0.00349 0.00431 2.14915 A34 0.97893 -0.00004 -0.00084 -0.00185 -0.00273 0.97620 A35 1.03461 0.00017 -0.00152 -0.00020 -0.00172 1.03289 A36 1.11804 0.00026 -0.00111 -0.00195 -0.00305 1.11499 A37 1.40134 0.00055 -0.00205 0.00242 0.00036 1.40169 A38 2.47504 -0.00007 -0.00322 0.00505 0.00185 2.47689 A39 0.66324 0.00050 -0.00108 0.00227 0.00119 0.66443 A40 1.40259 0.00054 -0.00204 0.00235 0.00030 1.40288 A41 1.51946 0.00065 -0.00162 -0.00017 -0.00179 1.51766 A42 1.72940 0.00084 -0.00254 0.00547 0.00292 1.73233 A43 2.54384 0.00004 -0.00297 0.01059 0.00775 2.55159 A44 1.15701 -0.00067 -0.00050 -0.00167 -0.00213 1.15488 A45 1.76971 0.00033 -0.00219 -0.00393 -0.00606 1.76365 A46 0.86683 0.00042 -0.00127 0.00273 0.00146 0.86829 A47 1.11635 0.00027 -0.00110 -0.00207 -0.00316 1.11320 A48 1.00897 0.00013 -0.00024 -0.00496 -0.00517 1.00380 A49 1.51713 0.00067 -0.00162 -0.00019 -0.00181 1.51532 A50 2.67257 -0.00007 -0.00195 -0.00288 -0.00475 2.66782 A51 1.68152 -0.00026 -0.00074 -0.00093 -0.00165 1.67986 A52 0.91156 0.00026 -0.00134 -0.00222 -0.00358 0.90798 A53 2.47618 -0.00005 -0.00316 0.00482 0.00169 2.47786 A54 0.66308 0.00051 -0.00109 0.00230 0.00120 0.66428 A55 1.68373 -0.00026 -0.00084 -0.00057 -0.00140 1.68233 A56 2.67177 -0.00007 -0.00184 -0.00328 -0.00504 2.66673 A57 0.91296 0.00022 -0.00136 -0.00224 -0.00363 0.90933 A58 1.15954 -0.00070 -0.00058 -0.00137 -0.00192 1.15761 A59 2.54644 0.00003 -0.00299 0.01067 0.00781 2.55425 A60 1.76442 0.00035 -0.00238 -0.00356 -0.00591 1.75851 A61 0.86552 0.00037 -0.00130 0.00262 0.00131 0.86683 A62 1.87847 0.00047 0.00026 0.01001 0.01043 1.88890 A63 1.94763 -0.00026 0.00371 -0.00688 -0.00317 1.94446 A64 1.95003 -0.00027 0.00398 -0.00748 -0.00349 1.94654 A65 0.86629 0.00049 0.00065 0.00283 0.00351 0.86980 A66 1.04481 0.00053 0.00094 0.00138 0.00234 1.04715 A67 1.98405 0.00029 -0.00062 0.00981 0.00913 1.99318 A68 1.04367 0.00054 0.00095 0.00129 0.00226 1.04594 A69 1.07188 0.00033 0.00156 -0.00176 -0.00019 1.07169 A70 0.88150 0.00043 0.00015 0.00213 0.00229 0.88379 A71 1.97747 0.00032 -0.00052 0.01134 0.01077 1.98824 A72 0.88339 0.00040 0.00018 0.00201 0.00221 0.88560 A73 2.35865 0.00041 -0.00067 0.01320 0.01250 2.37115 A74 0.95256 -0.00014 0.00148 -0.00574 -0.00423 0.94833 A75 1.90138 -0.00012 -0.00173 -0.00237 -0.00411 1.89726 A76 1.90145 -0.00014 -0.00171 -0.00226 -0.00399 1.89746 A77 1.88208 0.00018 0.00350 -0.00348 0.00001 1.88209 A78 1.58678 0.00034 0.00332 0.00121 0.00455 1.59132 A79 1.58890 0.00039 0.00330 0.00142 0.00474 1.59365 A80 2.47437 -0.00069 0.00381 -0.00220 0.00163 2.47600 A81 1.90791 0.00053 0.00114 0.00037 0.00153 1.90944 A82 2.44806 -0.00041 -0.00141 0.00223 0.00080 2.44886 A83 2.44821 -0.00042 -0.00141 0.00224 0.00081 2.44902 A84 0.85782 -0.00018 -0.00169 0.00222 0.00051 0.85832 A85 0.95644 -0.00094 -0.00013 -0.00263 -0.00278 0.95366 A86 0.95740 -0.00099 -0.00007 -0.00295 -0.00304 0.95436 A87 3.12788 -0.00058 -0.00044 -0.00734 -0.00778 3.12010 A88 3.60664 -0.00085 -0.00008 -0.01134 -0.01131 3.59532 A89 3.02704 0.00078 0.00233 0.01379 0.01601 3.04305 A90 2.59458 0.00129 0.00019 0.01686 0.01695 2.61154 A91 2.92494 0.00107 0.00045 0.01430 0.01470 2.93964 A92 2.99384 0.00077 0.00304 0.01378 0.01696 3.01080 D1 3.13141 0.00026 0.00013 -0.00163 -0.00153 3.12989 D2 1.05136 -0.00023 0.00070 0.00062 0.00133 1.05270 D3 -1.05019 -0.00001 0.00038 -0.00062 -0.00025 -1.05044 D4 -0.62200 -0.00007 -0.00037 0.00052 0.00010 -0.62191 D5 -1.47995 0.00010 0.00120 -0.00173 -0.00049 -1.48044 D6 -1.04624 0.00000 0.00051 -0.00083 -0.00032 -1.04656 D7 -1.04884 0.00024 -0.00061 -0.00140 -0.00202 -1.05086 D8 -3.12889 -0.00025 -0.00004 0.00086 0.00084 -3.12805 D9 1.05274 -0.00003 -0.00036 -0.00038 -0.00074 1.05200 D10 1.48093 -0.00009 -0.00111 0.00075 -0.00039 1.48053 D11 0.62298 0.00008 0.00046 -0.00149 -0.00098 0.62200 D12 1.05669 -0.00003 -0.00023 -0.00059 -0.00081 1.05587 D13 1.04115 0.00025 -0.00025 -0.00149 -0.00176 1.03939 D14 -1.03890 -0.00024 0.00031 0.00077 0.00110 -1.03780 D15 -3.14046 -0.00002 -0.00001 -0.00047 -0.00048 -3.14094 D16 -2.71227 -0.00008 -0.00076 0.00066 -0.00014 -2.71240 D17 2.71297 0.00009 0.00082 -0.00159 -0.00073 2.71224 D18 -3.13651 -0.00002 0.00013 -0.00069 -0.00056 -3.13706 D19 1.73522 -0.00115 0.00015 -0.01658 -0.01643 1.71879 D20 -2.41702 -0.00139 0.00115 -0.02308 -0.02188 -2.43889 D21 0.51152 -0.00038 0.00167 -0.00933 -0.00766 0.50386 D22 -0.37536 -0.00027 0.00144 -0.00895 -0.00756 -0.38292 D23 0.47673 -0.00014 -0.00039 0.00246 0.00211 0.47884 D24 0.93661 0.00011 -0.00090 0.00437 0.00352 0.94013 D25 0.30302 -0.00027 -0.00042 0.00383 0.00346 0.30648 D26 -0.20548 0.00013 -0.00109 0.01429 0.01335 -0.19213 D27 2.49630 -0.00004 -0.00091 0.00317 0.00226 2.49856 D28 2.89994 0.00022 -0.00152 0.00532 0.00381 2.90375 D29 -2.02072 0.00030 -0.00095 0.01152 0.01062 -2.01011 D30 -0.51049 -0.00046 -0.00068 -0.01673 -0.01755 -0.52804 D31 -0.10684 -0.00020 -0.00129 -0.01458 -0.01600 -0.12284 D32 1.25568 -0.00012 -0.00072 -0.00838 -0.00919 1.24648 D33 1.84940 0.00067 0.00006 0.00629 0.00641 1.85581 D34 2.25305 0.00094 -0.00054 0.00845 0.00796 2.26100 D35 -2.66762 0.00101 0.00002 0.01465 0.01476 -2.65286 D36 0.91792 0.00048 0.00340 0.00851 0.01189 0.92981 D37 2.99394 0.00055 0.00098 0.00459 0.00553 2.99947 D38 -1.10764 0.00043 0.00128 0.00770 0.00895 -1.09869 D39 3.04649 -0.00031 0.00214 0.00162 0.00378 3.05027 D40 -1.16067 -0.00025 -0.00028 -0.00230 -0.00258 -1.16326 D41 1.02093 -0.00037 0.00002 0.00081 0.00084 1.02177 D42 -1.15160 0.00015 0.00314 0.00155 0.00466 -1.14694 D43 0.92442 0.00021 0.00072 -0.00237 -0.00170 0.92273 D44 3.10603 0.00009 0.00102 0.00074 0.00172 3.10775 D45 2.62390 -0.00053 0.00220 -0.01042 -0.00821 2.61569 D46 -1.75997 -0.00039 0.00104 -0.00502 -0.00399 -1.76396 D47 -1.30296 -0.00015 0.00071 -0.00372 -0.00301 -1.30597 D48 -1.75678 -0.00027 0.00065 -0.00200 -0.00136 -1.75814 D49 -1.62789 0.00037 -0.00497 0.01834 0.01310 -1.61479 D50 1.97938 -0.00037 0.00384 -0.01267 -0.00891 1.97047 D51 -2.43349 -0.00028 0.00193 -0.00430 -0.00235 -2.43584 D52 1.13197 0.00009 -0.00212 0.01126 0.00920 1.14117 D53 1.26029 -0.00012 0.00086 0.00157 0.00241 1.26270 D54 -1.73178 0.00114 -0.00013 0.01503 0.01491 -1.71687 D55 2.41984 0.00141 -0.00120 0.02175 0.02049 2.44033 D56 -0.50510 0.00034 -0.00165 0.00745 0.00580 -0.49930 D57 0.37889 0.00027 -0.00141 0.00707 0.00569 0.38459 D58 -0.46876 0.00013 0.00038 -0.00206 -0.00173 -0.47049 D59 -0.29640 0.00025 0.00041 -0.00352 -0.00316 -0.29956 D60 -0.92881 -0.00012 0.00088 -0.00401 -0.00317 -0.93198 D61 0.20489 -0.00012 0.00124 -0.01469 -0.01359 0.19131 D62 -2.49413 0.00004 0.00091 -0.00298 -0.00209 -2.49621 D63 -2.89812 -0.00021 0.00154 -0.00527 -0.00374 -2.90187 D64 2.00895 -0.00022 0.00116 -0.00803 -0.00690 2.00205 D65 0.51759 0.00046 0.00061 0.01745 0.01819 0.53578 D66 0.11360 0.00020 0.00124 0.01516 0.01653 0.13013 D67 -1.26252 0.00019 0.00085 0.01241 0.01337 -1.24915 D68 -1.84255 -0.00074 0.00001 -0.00648 -0.00651 -1.84906 D69 -2.24654 -0.00100 0.00065 -0.00877 -0.00817 -2.25471 D70 2.66053 -0.00101 0.00026 -0.01152 -0.01133 2.64920 D71 -3.04129 0.00030 -0.00217 -0.00134 -0.00352 -3.04481 D72 1.16592 0.00022 0.00027 0.00265 0.00291 1.16884 D73 -1.01155 0.00038 -0.00006 0.00006 -0.00002 -1.01157 D74 -0.91263 -0.00044 -0.00341 -0.00853 -0.01191 -0.92455 D75 -2.98861 -0.00053 -0.00098 -0.00454 -0.00548 -2.99409 D76 1.11711 -0.00036 -0.00130 -0.00713 -0.00841 1.10870 D77 1.15675 -0.00015 -0.00317 -0.00147 -0.00461 1.15214 D78 -0.91922 -0.00023 -0.00074 0.00252 0.00182 -0.91740 D79 -3.09669 -0.00007 -0.00107 -0.00007 -0.00111 -3.09780 D80 1.77011 0.00037 -0.00098 0.00336 0.00239 1.77249 D81 1.76528 0.00024 -0.00058 0.00029 -0.00028 1.76499 D82 1.31428 0.00012 -0.00066 0.00213 0.00146 1.31574 D83 -2.61851 0.00052 -0.00213 0.00868 0.00654 -2.61197 D84 -1.97305 0.00034 -0.00378 0.01091 0.00721 -1.96584 D85 1.62732 -0.00039 0.00515 -0.02038 -0.01496 1.61236 D86 2.44251 0.00032 -0.00184 0.00272 0.00088 2.44339 D87 -1.13321 -0.00013 0.00210 -0.01029 -0.00825 -1.14146 D88 -1.25519 0.00009 -0.00080 -0.00259 -0.00338 -1.25856 D89 0.52167 -0.00011 -0.00071 -0.00455 -0.00532 0.51635 D90 -0.51977 0.00008 0.00066 0.00463 0.00535 -0.51442 D91 -1.62132 0.00038 0.00022 0.00117 0.00137 -1.61995 D92 -2.48477 -0.00005 0.00069 -0.00209 -0.00140 -2.48617 D93 2.48338 0.00006 -0.00063 0.00217 0.00153 2.48491 D94 1.62042 -0.00042 -0.00018 -0.00119 -0.00136 1.61906 D95 -2.42260 -0.00004 0.00098 -0.00264 -0.00166 -2.42427 D96 -2.95045 -0.00034 0.00214 -0.00545 -0.00330 -2.95376 D97 -1.88295 0.00023 0.00004 -0.00025 -0.00021 -1.88316 D98 2.41572 0.00007 -0.00110 0.00297 0.00186 2.41758 D99 1.88787 -0.00023 0.00006 0.00016 0.00022 1.88809 D100 2.95538 0.00034 -0.00204 0.00536 0.00332 2.95869 D101 3.12996 0.00002 0.00010 0.00246 0.00259 3.13256 D102 2.60211 -0.00028 0.00126 -0.00034 0.00095 2.60306 D103 -2.61357 0.00029 -0.00084 0.00485 0.00405 -2.60952 Item Value Threshold Converged? Maximum Force 0.004750 0.000450 NO RMS Force 0.000764 0.000300 NO Maximum Displacement 0.037513 0.001800 NO RMS Displacement 0.005121 0.001200 NO Predicted change in Energy=-4.686774D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.099380 0.323759 1.176772 2 1 0 1.189527 0.317391 1.155656 3 1 0 -0.272420 1.348689 1.158992 4 1 0 -0.259218 -0.187511 2.069310 5 6 0 -1.939735 -0.412541 0.009817 6 1 0 -2.290781 0.612240 0.125097 7 1 0 -2.337416 -0.856576 -0.901875 8 1 0 -2.235715 -1.006510 0.873597 9 6 0 0.083193 -1.842758 0.005701 10 1 0 -0.200651 -2.361661 -0.908961 11 1 0 1.166113 -1.832059 0.123568 12 1 0 -0.379910 -2.323208 0.866708 13 6 0 0.086719 0.312845 -1.278074 14 1 0 1.178700 0.325900 -1.228314 15 1 0 -0.270220 1.345162 -1.228877 16 6 0 -0.384513 -0.360847 -2.487457 17 7 0 -0.833418 -1.005617 -3.340523 18 7 0 -0.423021 -0.412175 -0.036834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090370 0.000000 3 H 1.090428 1.789099 0.000000 4 H 1.089318 1.785651 1.785711 0.000000 5 C 2.462095 3.411456 2.683742 2.667638 0.000000 6 H 2.627187 3.641639 2.384340 2.923494 1.089357 7 H 3.413493 4.248642 3.657126 3.687072 1.089266 8 H 2.704477 3.683009 3.079438 2.450924 1.089275 9 C 2.462817 2.685632 3.412019 2.667503 2.477454 10 H 3.413470 3.656851 4.248326 3.687880 2.769050 11 H 2.625778 2.384511 3.641242 2.919251 3.416763 12 H 2.707821 3.085350 3.685080 2.453981 2.611124 13 C 2.454903 2.671937 2.672311 3.402206 2.508259 14 H 2.636167 2.384010 2.975076 3.633941 3.435535 15 H 2.639511 2.978788 2.387873 3.636929 2.722345 16 C 3.758911 4.026150 4.028854 4.561784 2.942408 17 N 4.800344 5.104732 5.109120 5.501391 3.577772 18 N 1.512396 2.134154 2.133852 2.124417 1.517431 6 7 8 9 10 6 H 0.000000 7 H 1.792838 0.000000 8 H 1.784275 1.784692 0.000000 9 C 3.417166 2.766874 2.613405 0.000000 10 H 3.779155 2.613636 3.025795 1.089235 0.000000 11 H 4.233760 3.778600 3.580016 1.089369 1.792941 12 H 3.580262 3.018398 2.275468 1.089325 1.785109 13 C 2.776875 2.717628 3.429882 2.508927 2.715107 14 H 3.735106 3.723961 4.225113 2.725070 3.037692 15 H 2.540293 3.037743 3.716710 3.436847 3.721252 16 C 3.377306 2.563912 3.891081 2.937796 2.555134 17 N 4.092908 2.869011 4.441311 3.569061 2.855125 18 N 2.136393 2.147253 2.113759 1.518101 2.147219 11 12 13 14 15 11 H 0.000000 12 H 1.784285 0.000000 13 C 2.780342 3.430249 0.000000 14 H 2.546474 3.719698 1.093192 0.000000 15 H 3.739906 4.226163 1.093391 1.771515 0.000000 16 C 3.374368 3.886040 1.462371 2.121485 2.123099 17 N 4.084245 4.431987 2.615089 3.206709 3.209735 18 N 2.137089 2.114307 1.525177 2.128354 2.128979 16 17 18 16 C 0.000000 17 N 1.159727 0.000000 18 N 2.451463 3.381562 0.000000 Symmetry turned off by external request. Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4222497 1.8025878 1.7767836 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 316.6796702186 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 160 RedAO= T NBF= 160 NBsUse= 160 1.00D-06 NBFU= 160 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -306.392505329 A.U. after 11 cycles Convg = 0.2744D-08 -V/T = 2.0099 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000325586 0.000511372 -0.000251082 2 1 -0.000000385 -0.000055089 0.000150771 3 1 -0.000036993 -0.000018641 0.000145429 4 1 0.000053874 0.000085615 0.000355895 5 6 0.001200561 -0.001001287 0.000460939 6 1 0.000017053 0.000732526 -0.001143240 7 1 0.001066863 -0.000241274 -0.000457615 8 1 -0.001361590 0.000680987 0.000204565 9 6 -0.001431352 0.001052522 0.000479434 10 1 -0.000532018 0.000805382 -0.000388602 11 1 0.000694131 0.000256900 -0.001180384 12 1 0.001109364 -0.001084032 0.000181541 13 6 -0.000297683 -0.000555207 -0.001111980 14 1 0.000234953 -0.000802240 -0.001152756 15 1 -0.000890100 -0.000208252 -0.001178368 16 6 -0.001047253 -0.001323250 0.003875003 17 7 0.001333545 0.001986812 -0.002795864 18 7 -0.000438555 -0.000822843 0.003806313 ------------------------------------------------------------------- Cartesian Forces: Max 0.003875003 RMS 0.001141631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001361805 RMS 0.000307601 Search for a local minimum. Step number 12 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 DE= -6.32D-04 DEPred=-4.69D-04 R= 1.35D+00 SS= 1.41D+00 RLast= 1.18D-01 DXNew= 2.4301D+00 3.5381D-01 Trust test= 1.35D+00 RLast= 1.18D-01 DXMaxT set to 1.44D+00 ITU= 1 1 -1 1 1 1 0 0 1 0 1 0 Eigenvalues --- 0.00664 0.00763 0.00926 0.01355 0.01489 Eigenvalues --- 0.01853 0.01862 0.01938 0.02309 0.02731 Eigenvalues --- 0.03159 0.03176 0.03407 0.03977 0.04008 Eigenvalues --- 0.04315 0.04559 0.04811 0.05088 0.05371 Eigenvalues --- 0.05901 0.06211 0.06520 0.06681 0.07249 Eigenvalues --- 0.07348 0.08320 0.08663 0.09574 0.15944 Eigenvalues --- 0.16002 0.16130 0.16518 0.17899 0.20481 Eigenvalues --- 0.22669 0.24342 0.24809 0.25660 0.29024 Eigenvalues --- 0.29435 0.33137 0.33161 0.33906 0.34312 Eigenvalues --- 0.34524 0.38718 0.93890 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 RFO step: Lambda=-1.26349361D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.60144 -0.60144 Iteration 1 RMS(Cart)= 0.01149004 RMS(Int)= 0.00031748 Iteration 2 RMS(Cart)= 0.00018441 RMS(Int)= 0.00022169 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00022169 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06050 0.00000 0.00144 -0.00019 0.00125 2.06175 R2 2.06061 -0.00001 0.00148 -0.00020 0.00128 2.06189 R3 2.05851 0.00023 0.00014 0.00077 0.00090 2.05942 R4 2.85801 0.00069 0.00010 -0.00099 -0.00089 2.85713 R5 2.05859 0.00037 0.00487 -0.00066 0.00429 2.06288 R6 2.05841 0.00035 0.00222 0.00064 0.00293 2.06134 R7 2.05843 0.00016 -0.00005 0.00040 0.00035 2.05878 R8 4.73992 0.00022 0.01005 -0.03474 -0.02482 4.71510 R9 5.14449 -0.00013 0.00825 -0.03401 -0.02572 5.11877 R10 5.56034 -0.00021 -0.00598 -0.03586 -0.04164 5.51871 R11 2.86753 0.00016 0.00269 -0.00453 -0.00163 2.86590 R12 5.24753 -0.00009 0.00380 -0.05176 -0.04804 5.19949 R13 5.13557 -0.00049 0.00224 -0.03815 -0.03618 5.09940 R14 4.84509 -0.00061 -0.01121 -0.04893 -0.05983 4.78526 R15 5.42165 0.00055 -0.00078 0.01097 0.00993 5.43158 R16 2.05836 0.00037 0.00213 0.00065 0.00282 2.06117 R17 2.05861 0.00037 0.00501 -0.00070 0.00439 2.06299 R18 2.05853 0.00015 -0.00001 0.00041 0.00040 2.05893 R19 4.74119 0.00018 0.00997 -0.03554 -0.02565 4.71554 R20 5.14964 -0.00011 0.00875 -0.03374 -0.02497 5.12467 R21 5.55163 -0.00021 -0.00596 -0.03421 -0.04003 5.51161 R22 2.86879 0.00009 0.00236 -0.00483 -0.00231 2.86649 R23 5.13081 -0.00049 0.00199 -0.03878 -0.03696 5.09385 R24 4.82850 -0.00058 -0.01126 -0.04675 -0.05774 4.77076 R25 5.39540 0.00060 0.00145 0.01751 0.01863 5.41404 R26 5.25409 -0.00011 0.00367 -0.05299 -0.04937 5.20472 R27 2.06583 -0.00015 0.00076 0.00041 0.00128 2.06712 R28 2.06621 -0.00022 0.00013 0.00035 0.00046 2.06667 R29 2.76348 -0.00136 -0.01084 0.00025 -0.01096 2.75252 R30 2.88217 0.00084 0.00592 -0.00696 -0.00113 2.88103 R31 4.02201 0.00049 0.00892 0.00015 0.00904 4.03105 R32 4.02319 0.00044 0.00846 -0.00055 0.00792 4.03111 R33 2.19157 0.00015 0.00234 -0.00087 0.00207 2.19363 R34 4.63259 0.00002 -0.01398 0.00539 -0.00856 4.62404 A1 1.92418 -0.00005 0.00220 -0.00067 0.00152 1.92570 A2 1.92011 -0.00023 -0.00010 -0.00218 -0.00227 1.91784 A3 1.90388 0.00007 -0.00237 0.00162 -0.00075 1.90314 A4 1.92013 -0.00023 -0.00001 -0.00208 -0.00208 1.91805 A5 1.90341 0.00007 -0.00253 0.00161 -0.00092 1.90249 A6 1.89166 0.00037 0.00276 0.00180 0.00457 1.89623 A7 1.93307 -0.00026 -0.00028 -0.00740 -0.00779 1.92528 A8 1.91929 -0.00001 -0.00130 -0.00166 -0.00286 1.91643 A9 1.20080 -0.00021 -0.00338 -0.01358 -0.01689 1.18392 A10 1.81689 -0.00043 -0.00465 -0.01590 -0.02046 1.79643 A11 1.90194 -0.00007 -0.00074 -0.00236 -0.00313 1.89881 A12 1.92008 0.00019 -0.00215 0.00589 0.00398 1.92406 A13 1.67726 -0.00047 -0.00459 -0.00331 -0.00801 1.66926 A14 1.91695 -0.00013 -0.00642 0.00147 -0.00494 1.91201 A15 2.47251 0.00056 0.01092 0.01249 0.02295 2.49546 A16 2.54316 0.00047 0.00686 0.01879 0.02511 2.56827 A17 1.87141 0.00030 0.01126 0.00439 0.01525 1.88666 A18 0.76460 -0.00029 -0.00238 0.00217 -0.00033 0.76427 A19 2.14268 0.00010 0.00288 0.00553 0.00790 2.15058 A20 0.97288 -0.00024 -0.00141 0.00349 0.00180 0.97468 A21 1.93326 -0.00025 -0.00037 -0.00787 -0.00836 1.92490 A22 1.92072 0.00017 -0.00217 0.00581 0.00386 1.92458 A23 1.67460 -0.00045 -0.00463 -0.00316 -0.00785 1.66675 A24 1.91612 -0.00013 -0.00636 0.00156 -0.00478 1.91135 A25 1.91923 -0.00002 -0.00130 -0.00181 -0.00299 1.91623 A26 1.20419 -0.00022 -0.00355 -0.01384 -0.01736 1.18683 A27 1.81845 -0.00042 -0.00466 -0.01562 -0.02024 1.79820 A28 1.90208 -0.00006 -0.00089 -0.00218 -0.00311 1.89896 A29 2.47184 0.00056 0.01112 0.01323 0.02384 2.49568 A30 2.54202 0.00046 0.00686 0.01862 0.02495 2.56696 A31 1.87131 0.00030 0.01148 0.00484 0.01591 1.88722 A32 0.76449 -0.00027 -0.00227 0.00254 0.00016 0.76466 A33 2.14915 0.00008 0.00259 0.00447 0.00660 2.15575 A34 0.97620 -0.00025 -0.00164 0.00288 0.00095 0.97715 A35 1.03289 0.00010 -0.00103 0.00899 0.00797 1.04087 A36 1.11499 0.00016 -0.00184 0.00540 0.00357 1.11855 A37 1.40169 0.00021 0.00021 0.01549 0.01568 1.41737 A38 2.47689 0.00002 0.00111 0.01280 0.01387 2.49076 A39 0.66443 0.00010 0.00071 0.00429 0.00505 0.66948 A40 1.40288 0.00021 0.00018 0.01531 0.01546 1.41835 A41 1.51766 0.00024 -0.00108 0.00952 0.00836 1.52602 A42 1.73233 0.00033 0.00176 0.02356 0.02525 1.75758 A43 2.55159 0.00011 0.00466 0.01996 0.02459 2.57618 A44 1.15488 -0.00022 -0.00128 -0.00559 -0.00680 1.14807 A45 1.76365 0.00006 -0.00364 -0.00689 -0.01038 1.75328 A46 0.86829 0.00018 0.00088 0.01217 0.01309 0.88138 A47 1.11320 0.00016 -0.00190 0.00540 0.00352 1.11671 A48 1.00380 0.00013 -0.00311 -0.00064 -0.00375 1.00005 A49 1.51532 0.00025 -0.00109 0.00964 0.00848 1.52380 A50 2.66782 0.00003 -0.00286 0.00267 -0.00059 2.66723 A51 1.67986 -0.00015 -0.00099 -0.00114 -0.00209 1.67777 A52 0.90798 0.00024 -0.00215 0.01031 0.00829 0.91627 A53 2.47786 0.00000 0.00101 0.01242 0.01345 2.49131 A54 0.66428 0.00010 0.00072 0.00431 0.00506 0.66934 A55 1.68233 -0.00013 -0.00084 -0.00055 -0.00141 1.68092 A56 2.66673 0.00001 -0.00303 0.00196 -0.00141 2.66531 A57 0.90933 0.00023 -0.00218 0.01044 0.00835 0.91768 A58 1.15761 -0.00021 -0.00116 -0.00518 -0.00634 1.15127 A59 2.55425 0.00011 0.00470 0.02019 0.02490 2.57915 A60 1.75851 0.00008 -0.00355 -0.00546 -0.00894 1.74958 A61 0.86683 0.00016 0.00079 0.01252 0.01332 0.88014 A62 1.88890 0.00019 0.00627 0.00832 0.01411 1.90301 A63 1.94446 -0.00012 -0.00191 -0.01002 -0.01203 1.93243 A64 1.94654 -0.00015 -0.00210 -0.01200 -0.01412 1.93243 A65 0.86980 0.00016 0.00211 0.00633 0.00843 0.87824 A66 1.04715 0.00019 0.00141 0.00526 0.00663 1.05378 A67 1.99318 0.00063 0.00549 0.03259 0.03769 2.03087 A68 1.04594 0.00019 0.00136 0.00524 0.00657 1.05250 A69 1.07169 0.00017 -0.00011 0.00216 0.00197 1.07367 A70 0.88379 0.00012 0.00138 0.00455 0.00592 0.88971 A71 1.98824 0.00064 0.00648 0.03446 0.04066 2.02890 A72 0.88560 0.00010 0.00133 0.00425 0.00557 0.89117 A73 2.37115 0.00072 0.00752 0.03990 0.04729 2.41843 A74 0.94833 -0.00009 -0.00254 -0.01098 -0.01344 0.93489 A75 1.89726 0.00021 -0.00247 0.00918 0.00673 1.90399 A76 1.89746 0.00020 -0.00240 0.00936 0.00695 1.90441 A77 1.88209 0.00008 0.00001 0.00787 0.00808 1.89017 A78 1.59132 0.00015 0.00273 0.01021 0.01305 1.60438 A79 1.59365 0.00017 0.00285 0.01024 0.01323 1.60688 A80 2.47600 -0.00032 0.00098 0.00546 0.00645 2.48245 A81 1.90944 0.00026 0.00092 0.00603 0.00663 1.91607 A82 2.44886 -0.00046 0.00048 -0.01567 -0.01535 2.43351 A83 2.44902 -0.00046 0.00049 -0.01589 -0.01557 2.43345 A84 0.85832 -0.00012 0.00031 0.00297 0.00310 0.86142 A85 0.95366 -0.00044 -0.00167 -0.00420 -0.00600 0.94766 A86 0.95436 -0.00045 -0.00183 -0.00483 -0.00679 0.94757 A87 3.12010 -0.00022 -0.00468 -0.01524 -0.01975 3.10035 A88 3.59532 -0.00028 -0.00680 0.00265 -0.00399 3.59133 A89 3.04305 0.00061 0.00963 0.02635 0.03516 3.07821 A90 2.61154 0.00046 0.01020 0.00472 0.01454 2.62608 A91 2.93964 0.00046 0.00884 0.01934 0.02782 2.96746 A92 3.01080 0.00070 0.01020 0.02779 0.03898 3.04978 D1 3.12989 0.00026 -0.00092 0.00745 0.00645 3.13634 D2 1.05270 -0.00029 0.00080 -0.01047 -0.00959 1.04311 D3 -1.05044 -0.00002 -0.00015 -0.00136 -0.00154 -1.05198 D4 -0.62191 -0.00008 0.00006 0.00012 0.00013 -0.62177 D5 -1.48044 0.00005 -0.00030 -0.00305 -0.00331 -1.48375 D6 -1.04656 -0.00003 -0.00019 -0.00242 -0.00258 -1.04914 D7 -1.05086 0.00029 -0.00121 0.00859 0.00730 -1.04356 D8 -3.12805 -0.00026 0.00051 -0.00933 -0.00874 -3.13680 D9 1.05200 0.00001 -0.00044 -0.00022 -0.00069 1.05131 D10 1.48053 -0.00005 -0.00024 0.00126 0.00098 1.48151 D11 0.62200 0.00007 -0.00059 -0.00191 -0.00246 0.61953 D12 1.05587 0.00000 -0.00049 -0.00129 -0.00173 1.05414 D13 1.03939 0.00027 -0.00106 0.00808 0.00693 1.04632 D14 -1.03780 -0.00027 0.00066 -0.00984 -0.00911 -1.04691 D15 -3.14094 0.00000 -0.00029 -0.00073 -0.00105 3.14119 D16 -2.71240 -0.00006 -0.00008 0.00075 0.00062 -2.71179 D17 2.71224 0.00006 -0.00044 -0.00243 -0.00283 2.70942 D18 -3.13706 -0.00001 -0.00034 -0.00180 -0.00209 -3.13916 D19 1.71879 -0.00064 -0.00988 -0.03117 -0.04102 1.67777 D20 -2.43889 -0.00070 -0.01316 -0.03422 -0.04712 -2.48602 D21 0.50386 -0.00025 -0.00461 -0.01564 -0.02034 0.48352 D22 -0.38292 -0.00030 -0.00455 -0.02445 -0.02906 -0.41197 D23 0.47884 0.00003 0.00127 0.02460 0.02610 0.50494 D24 0.94013 0.00012 0.00212 0.02758 0.02991 0.97004 D25 0.30648 0.00006 0.00208 0.02969 0.03201 0.33850 D26 -0.19213 0.00013 0.00803 0.03441 0.04286 -0.14927 D27 2.49856 0.00008 0.00136 0.00692 0.00806 2.50661 D28 2.90375 0.00012 0.00229 0.00902 0.01111 2.91486 D29 -2.01011 0.00050 0.00639 0.02980 0.03660 -1.97350 D30 -0.52804 -0.00031 -0.01055 -0.01009 -0.02132 -0.54935 D31 -0.12284 -0.00027 -0.00962 -0.00798 -0.01826 -0.14111 D32 1.24648 0.00012 -0.00553 0.01279 0.00723 1.25372 D33 1.85581 0.00018 0.00385 0.00146 0.00539 1.86120 D34 2.26100 0.00023 0.00478 0.00356 0.00844 2.26944 D35 -2.65286 0.00061 0.00888 0.02434 0.03394 -2.61892 D36 0.92981 0.00012 0.00715 0.01564 0.02266 0.95247 D37 2.99947 0.00063 0.00333 0.03580 0.03902 3.03849 D38 -1.09869 -0.00003 0.00538 -0.00182 0.00366 -1.09503 D39 3.05027 -0.00033 0.00227 0.00594 0.00810 3.05836 D40 -1.16326 0.00018 -0.00155 0.02610 0.02446 -1.13880 D41 1.02177 -0.00048 0.00050 -0.01153 -0.01090 1.01087 D42 -1.14694 0.00000 0.00280 0.01642 0.01914 -1.12779 D43 0.92273 0.00051 -0.00102 0.03659 0.03550 0.95823 D44 3.10775 -0.00015 0.00104 -0.00104 0.00014 3.10789 D45 2.61569 -0.00034 -0.00494 -0.02508 -0.02988 2.58581 D46 -1.76396 -0.00029 -0.00240 -0.00855 -0.01097 -1.77493 D47 -1.30597 -0.00020 -0.00181 -0.00695 -0.00881 -1.31478 D48 -1.75814 -0.00018 -0.00082 -0.00046 -0.00125 -1.75939 D49 -1.61479 0.00004 0.00788 0.02493 0.03261 -1.58218 D50 1.97047 -0.00031 -0.00536 -0.02185 -0.02724 1.94323 D51 -2.43584 -0.00034 -0.00142 -0.01755 -0.01897 -2.45481 D52 1.14117 0.00017 0.00553 0.01661 0.02241 1.16358 D53 1.26270 -0.00003 0.00145 -0.00453 -0.00295 1.25975 D54 -1.71687 0.00062 0.00897 0.02887 0.03777 -1.67910 D55 2.44033 0.00069 0.01233 0.03248 0.04450 2.48483 D56 -0.49930 0.00023 0.00349 0.01313 0.01668 -0.48263 D57 0.38459 0.00030 0.00343 0.02214 0.02560 0.41018 D58 -0.47049 -0.00002 -0.00104 -0.02503 -0.02634 -0.49683 D59 -0.29956 -0.00006 -0.00190 -0.02999 -0.03215 -0.33171 D60 -0.93198 -0.00011 -0.00191 -0.02791 -0.03009 -0.96207 D61 0.19131 -0.00013 -0.00817 -0.03566 -0.04425 0.14706 D62 -2.49621 -0.00009 -0.00125 -0.00729 -0.00835 -2.50456 D63 -2.90187 -0.00013 -0.00225 -0.00955 -0.01161 -2.91348 D64 2.00205 -0.00048 -0.00415 -0.02611 -0.03058 1.97146 D65 0.53578 0.00030 0.01094 0.01007 0.02166 0.55744 D66 0.13013 0.00027 0.00994 0.00781 0.01840 0.14853 D67 -1.24915 -0.00009 0.00804 -0.00875 -0.00058 -1.24972 D68 -1.84906 -0.00022 -0.00391 -0.00242 -0.00639 -1.85545 D69 -2.25471 -0.00025 -0.00491 -0.00468 -0.00965 -2.26436 D70 2.64920 -0.00060 -0.00681 -0.02124 -0.02863 2.62058 D71 -3.04481 0.00031 -0.00212 -0.00613 -0.00814 -3.05295 D72 1.16884 -0.00020 0.00175 -0.02618 -0.02437 1.14447 D73 -1.01157 0.00047 -0.00001 0.01141 0.01126 -1.00030 D74 -0.92455 -0.00011 -0.00716 -0.01623 -0.02328 -0.94782 D75 -2.99409 -0.00062 -0.00330 -0.03628 -0.03950 -3.03359 D76 1.10870 0.00005 -0.00506 0.00131 -0.00387 1.10483 D77 1.15214 0.00001 -0.00277 -0.01684 -0.01953 1.13262 D78 -0.91740 -0.00051 0.00110 -0.03689 -0.03575 -0.95315 D79 -3.09780 0.00017 -0.00067 0.00070 -0.00012 -3.09792 D80 1.77249 0.00026 0.00144 0.00567 0.00715 1.77964 D81 1.76499 0.00016 -0.00017 -0.00227 -0.00242 1.76257 D82 1.31574 0.00018 0.00088 0.00417 0.00510 1.32084 D83 -2.61197 0.00033 0.00393 0.02252 0.02637 -2.58560 D84 -1.96584 0.00029 0.00434 0.01899 0.02336 -1.94248 D85 1.61236 -0.00007 -0.00900 -0.02818 -0.03688 1.57548 D86 2.44339 0.00034 0.00053 0.01454 0.01514 2.45853 D87 -1.14146 -0.00018 -0.00496 -0.01547 -0.02066 -1.16213 D88 -1.25856 0.00002 -0.00203 0.00275 0.00062 -1.25795 D89 0.51635 0.00008 -0.00320 0.00687 0.00370 0.52005 D90 -0.51442 -0.00009 0.00322 -0.00663 -0.00346 -0.51788 D91 -1.61995 -0.00008 0.00082 -0.00917 -0.00830 -1.62826 D92 -2.48617 -0.00005 -0.00084 -0.00661 -0.00743 -2.49360 D93 2.48491 0.00005 0.00092 0.00673 0.00761 2.49252 D94 1.61906 0.00006 -0.00082 0.00942 0.00853 1.62759 D95 -2.42427 0.00006 -0.00100 -0.00091 -0.00197 -2.42624 D96 -2.95376 -0.00006 -0.00199 -0.00582 -0.00780 -2.96156 D97 -1.88316 0.00016 -0.00013 0.00182 0.00167 -1.88148 D98 2.41758 -0.00004 0.00112 0.00222 0.00332 2.42090 D99 1.88809 -0.00015 0.00013 -0.00269 -0.00251 1.88558 D100 2.95869 0.00006 0.00199 0.00495 0.00696 2.96565 D101 3.13256 0.00001 0.00156 0.00326 0.00504 3.13759 D102 2.60306 -0.00010 0.00057 -0.00165 -0.00080 2.60227 D103 -2.60952 0.00011 0.00243 0.00599 0.00868 -2.60084 Item Value Threshold Converged? Maximum Force 0.001362 0.000450 NO RMS Force 0.000308 0.000300 NO Maximum Displacement 0.064255 0.001800 NO RMS Displacement 0.011480 0.001200 NO Predicted change in Energy=-4.833676D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.098595 0.323066 1.189998 2 1 0 1.189398 0.315004 1.169304 3 1 0 -0.273431 1.348603 1.170526 4 1 0 -0.258897 -0.184196 2.085843 5 6 0 -1.939474 -0.409004 0.008419 6 1 0 -2.286667 0.622387 0.094079 7 1 0 -2.324813 -0.863578 -0.905227 8 1 0 -2.261409 -0.980288 0.878428 9 6 0 0.086999 -1.841305 0.005005 10 1 0 -0.210267 -2.352490 -0.911514 11 1 0 1.174984 -1.824582 0.093294 12 1 0 -0.345907 -2.338960 0.872198 13 6 0 0.080784 0.303066 -1.271097 14 1 0 1.174138 0.309722 -1.238129 15 1 0 -0.283290 1.333829 -1.239316 16 6 0 -0.394533 -0.374633 -2.469596 17 7 0 -0.826359 -0.989029 -3.354779 18 7 0 -0.423238 -0.413091 -0.023132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091029 0.000000 3 H 1.091104 1.791144 0.000000 4 H 1.089795 1.785162 1.785354 0.000000 5 C 2.466937 3.414920 2.686144 2.681523 0.000000 6 H 2.641990 3.651523 2.395673 2.954582 1.091627 7 H 3.416285 4.247636 3.662057 3.698117 1.090813 8 H 2.713932 3.697358 3.075891 2.470156 1.089460 9 C 2.467558 2.687107 3.415239 2.682451 2.481549 10 H 3.416189 3.661200 4.246995 3.699732 2.759270 11 H 2.640788 2.394960 3.650676 2.952479 3.422120 12 H 2.717528 3.080415 3.700320 2.474573 2.647696 13 C 2.461241 2.680433 2.679578 3.409084 2.495125 14 H 2.655705 2.407487 2.996055 3.653263 3.430018 15 H 2.658768 3.001377 2.409908 3.655363 2.708737 16 C 3.758003 4.028154 4.029231 4.561436 2.920374 17 N 4.819973 5.121631 5.123343 5.529028 3.589785 18 N 1.511926 2.133687 2.133267 2.127716 1.516569 6 7 8 9 10 6 H 0.000000 7 H 1.791134 0.000000 8 H 1.784491 1.788594 0.000000 9 C 3.422280 2.757046 2.649384 0.000000 10 H 3.764644 2.586156 3.048609 1.090726 0.000000 11 H 4.239184 3.764193 3.624647 1.091690 1.790878 12 H 3.625133 3.041719 2.348441 1.089537 1.788913 13 C 2.751453 2.698484 3.428312 2.495356 2.695549 14 H 3.721519 3.705417 4.236380 2.711857 3.018381 15 H 2.509504 3.017952 3.708495 3.430295 3.701585 16 C 3.338660 2.532252 3.880891 2.916616 2.524577 17 N 4.077228 2.874267 4.469843 3.584515 2.864985 18 N 2.135023 2.144065 2.124475 1.516880 2.143792 11 12 13 14 15 11 H 0.000000 12 H 1.784485 0.000000 13 C 2.754219 3.428714 0.000000 14 H 2.515540 3.712079 1.093871 0.000000 15 H 3.725315 4.236955 1.093632 1.781261 0.000000 16 C 3.336786 3.876665 1.456572 2.108454 2.108271 17 N 4.073417 4.463237 2.614221 3.188879 3.188382 18 N 2.135456 2.125221 1.524578 2.133140 2.133172 16 17 18 16 C 0.000000 17 N 1.160821 0.000000 18 N 2.446935 3.405009 0.000000 Symmetry turned off by external request. Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4506265 1.7928529 1.7751295 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 316.7178040486 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 160 RedAO= T NBF= 160 NBsUse= 160 1.00D-06 NBFU= 160 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -306.393138665 A.U. after 11 cycles Convg = 0.8624D-08 -V/T = 2.0099 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000641491 0.000974185 -0.000265917 2 1 -0.000422249 0.000132779 0.000015292 3 1 0.000272900 -0.000372382 0.000036309 4 1 -0.000168374 -0.000222020 -0.000240976 5 6 -0.000510921 0.000588930 -0.000173451 6 1 0.000535386 -0.000555068 -0.000802805 7 1 0.001087433 -0.000298691 0.000856016 8 1 -0.000076908 0.000091143 0.000139466 9 6 0.000788677 -0.000146105 -0.000131907 10 1 -0.000648746 0.000780200 0.000877705 11 1 -0.000720863 0.000319714 -0.000817588 12 1 0.000101147 -0.000016719 0.000096593 13 6 0.000638876 0.000546600 0.000337672 14 1 -0.000243058 0.000327490 0.000119608 15 1 0.000311653 0.000045844 0.000186748 16 6 -0.002623127 -0.003530548 -0.003668311 17 7 0.002000468 0.002822863 0.000426458 18 7 -0.000963785 -0.001488215 0.003009089 ------------------------------------------------------------------- Cartesian Forces: Max 0.003668311 RMS 0.001121772 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002464871 RMS 0.000272345 Search for a local minimum. Step number 13 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 DE= -6.33D-04 DEPred=-4.83D-04 R= 1.31D+00 SS= 1.41D+00 RLast= 2.89D-01 DXNew= 2.4301D+00 8.6607D-01 Trust test= 1.31D+00 RLast= 2.89D-01 DXMaxT set to 1.44D+00 ITU= 1 1 1 -1 1 1 1 0 0 1 0 1 0 Eigenvalues --- 0.00587 0.00665 0.00925 0.01338 0.01387 Eigenvalues --- 0.01663 0.01835 0.01943 0.02272 0.02828 Eigenvalues --- 0.03079 0.03173 0.03407 0.03986 0.03992 Eigenvalues --- 0.04345 0.04476 0.04715 0.04983 0.05317 Eigenvalues --- 0.05835 0.06149 0.06436 0.06692 0.07303 Eigenvalues --- 0.07466 0.08255 0.08575 0.09578 0.15948 Eigenvalues --- 0.16003 0.16098 0.16516 0.18143 0.21285 Eigenvalues --- 0.22662 0.24280 0.24799 0.26441 0.29049 Eigenvalues --- 0.30003 0.33138 0.33162 0.33924 0.34312 Eigenvalues --- 0.34840 0.38847 0.96558 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 RFO step: Lambda=-4.65000080D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.58252 -0.79768 0.21516 Iteration 1 RMS(Cart)= 0.00754197 RMS(Int)= 0.00018616 Iteration 2 RMS(Cart)= 0.00007605 RMS(Int)= 0.00016196 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00016196 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06175 -0.00042 0.00021 -0.00111 -0.00090 2.06085 R2 2.06189 -0.00044 0.00021 -0.00116 -0.00094 2.06095 R3 2.05942 -0.00004 0.00048 0.00076 0.00124 2.06066 R4 2.85713 0.00000 -0.00055 -0.00150 -0.00205 2.85508 R5 2.06288 -0.00048 0.00076 -0.00100 -0.00018 2.06270 R6 2.06134 -0.00045 0.00091 -0.00157 -0.00063 2.06070 R7 2.05878 0.00008 0.00022 0.00107 0.00129 2.06007 R8 4.71510 0.00003 -0.01805 0.00421 -0.01396 4.70115 R9 5.11877 0.00001 -0.01793 0.00293 -0.01501 5.10376 R10 5.51871 0.00038 -0.02211 0.01076 -0.01122 5.50749 R11 2.86590 -0.00020 -0.00191 -0.00085 -0.00258 2.86332 R12 5.19949 -0.00040 -0.02934 -0.00178 -0.03113 5.16836 R13 5.09940 -0.00035 -0.02187 -0.00386 -0.02596 5.07343 R14 4.78526 -0.00019 -0.03084 0.00294 -0.02766 4.75760 R15 5.43158 0.00012 0.00607 0.01577 0.02164 5.45322 R16 2.06117 -0.00041 0.00088 -0.00139 -0.00051 2.06067 R17 2.06299 -0.00048 0.00076 -0.00107 -0.00025 2.06275 R18 2.05893 0.00005 0.00024 0.00094 0.00118 2.06011 R19 4.71554 -0.00001 -0.01850 0.00402 -0.01456 4.70098 R20 5.12467 -0.00001 -0.01768 0.00272 -0.01498 5.10969 R21 5.51161 0.00038 -0.02118 0.01160 -0.00948 5.50212 R22 2.86649 -0.00022 -0.00219 -0.00105 -0.00310 2.86339 R23 5.09385 -0.00032 -0.02224 -0.00337 -0.02576 5.06809 R24 4.77076 -0.00015 -0.02961 0.00458 -0.02483 4.74593 R25 5.41404 0.00015 0.01034 0.01682 0.02692 5.44096 R26 5.20472 -0.00044 -0.03007 -0.00209 -0.03214 5.17258 R27 2.06712 -0.00020 0.00048 -0.00145 -0.00090 2.06621 R28 2.06667 -0.00008 0.00022 -0.00094 -0.00074 2.06592 R29 2.75252 0.00112 -0.00250 0.00366 0.00089 2.75341 R30 2.88103 0.00037 -0.00278 0.00881 0.00598 2.88701 R31 4.03105 0.00018 0.00208 0.00574 0.00781 4.03886 R32 4.03111 0.00021 0.00159 0.00560 0.00720 4.03831 R33 2.19363 -0.00246 0.00037 -0.00191 -0.00107 2.19257 R34 4.62404 0.00105 0.00002 0.01352 0.01363 4.63767 A1 1.92570 -0.00016 0.00010 0.00038 0.00049 1.92619 A2 1.91784 0.00019 -0.00129 0.00091 -0.00038 1.91746 A3 1.90314 0.00017 0.00041 -0.00043 -0.00002 1.90311 A4 1.91805 0.00017 -0.00121 0.00074 -0.00047 1.91758 A5 1.90249 0.00019 0.00037 -0.00037 0.00000 1.90249 A6 1.89623 -0.00057 0.00167 -0.00128 0.00039 1.89662 A7 1.92528 -0.00007 -0.00444 0.00124 -0.00328 1.92200 A8 1.91643 0.00016 -0.00120 0.00214 0.00102 1.91745 A9 1.18392 -0.00011 -0.00863 -0.00249 -0.01106 1.17286 A10 1.79643 -0.00008 -0.01026 -0.00562 -0.01584 1.78058 A11 1.89881 -0.00001 -0.00156 0.00142 -0.00011 1.89870 A12 1.92406 0.00013 0.00308 -0.00108 0.00216 1.92621 A13 1.66926 -0.00008 -0.00302 -0.00046 -0.00357 1.66568 A14 1.91201 -0.00005 -0.00058 -0.00558 -0.00619 1.90582 A15 2.49546 -0.00006 0.00946 0.00385 0.01303 2.50849 A16 2.56827 -0.00007 0.01217 0.00385 0.01571 2.58399 A17 1.88666 -0.00016 0.00486 0.00189 0.00650 1.89315 A18 0.76427 0.00016 0.00066 -0.00055 0.00004 0.76431 A19 2.15058 -0.00007 0.00357 0.00360 0.00670 2.15728 A20 0.97468 -0.00026 0.00155 -0.00092 0.00045 0.97513 A21 1.92490 -0.00009 -0.00474 0.00117 -0.00364 1.92126 A22 1.92458 0.00012 0.00303 -0.00133 0.00184 1.92642 A23 1.66675 -0.00007 -0.00292 -0.00034 -0.00332 1.66343 A24 1.91135 -0.00002 -0.00051 -0.00538 -0.00590 1.90545 A25 1.91623 0.00017 -0.00128 0.00227 0.00109 1.91733 A26 1.18683 -0.00009 -0.00884 -0.00245 -0.01125 1.17558 A27 1.79820 -0.00008 -0.01013 -0.00550 -0.01563 1.78257 A28 1.89896 -0.00001 -0.00150 0.00153 0.00006 1.89903 A29 2.49568 -0.00006 0.00991 0.00376 0.01336 2.50904 A30 2.56696 -0.00008 0.01208 0.00356 0.01536 2.58232 A31 1.88722 -0.00017 0.00516 0.00176 0.00666 1.89388 A32 0.76466 0.00015 0.00091 -0.00066 0.00018 0.76483 A33 2.15575 -0.00010 0.00292 0.00313 0.00561 2.16136 A34 0.97715 -0.00026 0.00114 -0.00108 -0.00015 0.97700 A35 1.04087 -0.00009 0.00501 -0.00022 0.00478 1.04565 A36 1.11855 -0.00011 0.00273 -0.00258 0.00011 1.11866 A37 1.41737 -0.00012 0.00906 0.00049 0.00949 1.42686 A38 2.49076 -0.00003 0.00768 -0.00115 0.00650 2.49726 A39 0.66948 -0.00012 0.00269 0.00023 0.00297 0.67245 A40 1.41835 -0.00013 0.00894 0.00042 0.00932 1.42767 A41 1.52602 -0.00018 0.00526 -0.00270 0.00244 1.52846 A42 1.75758 -0.00013 0.01408 0.00190 0.01589 1.77347 A43 2.57618 0.00005 0.01266 0.00026 0.01285 2.58904 A44 1.14807 0.00007 -0.00350 -0.00042 -0.00387 1.14420 A45 1.75328 -0.00014 -0.00474 -0.00034 -0.00498 1.74830 A46 0.88138 -0.00006 0.00731 0.00101 0.00835 0.88973 A47 1.11671 -0.00012 0.00273 -0.00248 0.00022 1.11693 A48 1.00005 -0.00010 -0.00107 -0.00497 -0.00609 0.99396 A49 1.52380 -0.00018 0.00533 -0.00258 0.00264 1.52643 A50 2.66723 -0.00007 0.00068 -0.00250 -0.00207 2.66516 A51 1.67777 0.00002 -0.00086 0.00283 0.00201 1.67978 A52 0.91627 -0.00009 0.00560 -0.00205 0.00363 0.91990 A53 2.49131 -0.00007 0.00747 -0.00155 0.00594 2.49725 A54 0.66934 -0.00012 0.00269 0.00023 0.00296 0.67230 A55 1.68092 0.00004 -0.00052 0.00278 0.00226 1.68317 A56 2.66531 -0.00009 0.00026 -0.00257 -0.00251 2.66280 A57 0.91768 -0.00008 0.00564 -0.00212 0.00357 0.92125 A58 1.15127 0.00010 -0.00328 -0.00033 -0.00360 1.14767 A59 2.57915 0.00003 0.01283 -0.00024 0.01256 2.59171 A60 1.74958 -0.00013 -0.00393 0.00023 -0.00366 1.74592 A61 0.88014 -0.00005 0.00747 0.00108 0.00856 0.88871 A62 1.90301 0.00002 0.00597 -0.00144 0.00426 1.90727 A63 1.93243 0.00006 -0.00633 0.00054 -0.00586 1.92657 A64 1.93243 0.00005 -0.00747 0.00042 -0.00705 1.92537 A65 0.87824 -0.00013 0.00416 -0.00126 0.00283 0.88107 A66 1.05378 -0.00019 0.00336 -0.00432 -0.00107 1.05271 A67 2.03087 0.00064 0.01999 0.00630 0.02602 2.05689 A68 1.05250 -0.00019 0.00334 -0.00427 -0.00104 1.05147 A69 1.07367 -0.00014 0.00119 -0.00720 -0.00613 1.06753 A70 0.88971 -0.00021 0.00296 -0.00385 -0.00096 0.88875 A71 2.02890 0.00064 0.02137 0.00608 0.02725 2.05615 A72 0.89117 -0.00021 0.00277 -0.00399 -0.00128 0.88989 A73 2.41843 0.00065 0.02486 0.00521 0.02999 2.44842 A74 0.93489 -0.00018 -0.00692 -0.00834 -0.01514 0.91975 A75 1.90399 0.00016 0.00481 0.00098 0.00579 1.90979 A76 1.90441 0.00016 0.00491 0.00119 0.00608 1.91049 A77 1.89017 -0.00018 0.00470 -0.00223 0.00263 1.89280 A78 1.60438 -0.00011 0.00663 -0.00176 0.00495 1.60933 A79 1.60688 -0.00013 0.00669 -0.00220 0.00460 1.61148 A80 2.48245 -0.00003 0.00341 -0.00381 -0.00036 2.48209 A81 1.91607 0.00000 0.00353 0.00289 0.00605 1.92211 A82 2.43351 -0.00014 -0.00911 -0.00254 -0.01175 2.42176 A83 2.43345 -0.00012 -0.00925 -0.00232 -0.01167 2.42178 A84 0.86142 -0.00010 0.00170 -0.00229 -0.00068 0.86074 A85 0.94766 0.00007 -0.00289 -0.00180 -0.00476 0.94290 A86 0.94757 0.00008 -0.00330 -0.00172 -0.00509 0.94247 A87 3.10035 0.00005 -0.00983 -0.00035 -0.01004 3.09031 A88 3.59133 0.00005 0.00011 -0.00167 -0.00148 3.58985 A89 3.07821 0.00039 0.01704 0.00279 0.01918 3.09738 A90 2.62608 -0.00012 0.00482 0.00115 0.00573 2.63181 A91 2.96746 -0.00012 0.01304 0.00004 0.01285 2.98030 A92 3.04978 0.00055 0.01906 0.00456 0.02434 3.07412 D1 3.13634 0.00009 0.00409 0.00247 0.00649 -3.14036 D2 1.04311 -0.00011 -0.00587 -0.00235 -0.00816 1.03495 D3 -1.05198 -0.00001 -0.00084 0.00001 -0.00086 -1.05283 D4 -0.62177 -0.00007 0.00006 -0.00115 -0.00112 -0.62289 D5 -1.48375 0.00003 -0.00182 0.00120 -0.00060 -1.48435 D6 -1.04914 -0.00002 -0.00143 -0.00053 -0.00193 -1.05107 D7 -1.04356 0.00011 0.00468 0.00245 0.00707 -1.03650 D8 -3.13680 -0.00008 -0.00528 -0.00236 -0.00757 3.13882 D9 1.05131 0.00002 -0.00024 -0.00001 -0.00027 1.05103 D10 1.48151 -0.00004 0.00065 -0.00117 -0.00054 1.48097 D11 0.61953 0.00006 -0.00122 0.00119 -0.00002 0.61951 D12 1.05414 0.00001 -0.00083 -0.00055 -0.00135 1.05279 D13 1.04632 0.00010 0.00442 0.00238 0.00673 1.05305 D14 -1.04691 -0.00010 -0.00554 -0.00244 -0.00791 -1.05483 D15 3.14119 0.00001 -0.00051 -0.00008 -0.00061 3.14058 D16 -2.71179 -0.00006 0.00039 -0.00125 -0.00088 -2.71267 D17 2.70942 0.00004 -0.00149 0.00111 -0.00036 2.70906 D18 -3.13916 -0.00001 -0.00110 -0.00062 -0.00169 -3.14085 D19 1.67777 -0.00038 -0.02036 -0.01363 -0.03396 1.64380 D20 -2.48602 -0.00014 -0.02274 -0.01085 -0.03342 -2.51944 D21 0.48352 -0.00024 -0.01020 -0.01076 -0.02103 0.46248 D22 -0.41197 -0.00029 -0.01530 -0.01263 -0.02796 -0.43994 D23 0.50494 0.00008 0.01475 0.00122 0.01609 0.52104 D24 0.97004 0.00005 0.01667 0.00202 0.01881 0.98885 D25 0.33850 0.00016 0.01790 0.00308 0.02113 0.35963 D26 -0.14927 0.00013 0.02209 -0.00059 0.02172 -0.12755 D27 2.50661 0.00003 0.00421 0.00322 0.00720 2.51382 D28 2.91486 -0.00008 0.00565 0.00399 0.00941 2.92427 D29 -1.97350 0.00038 0.01904 0.00632 0.02569 -1.94782 D30 -0.54935 -0.00021 -0.00864 -0.00430 -0.01340 -0.56275 D31 -0.14111 -0.00031 -0.00720 -0.00353 -0.01119 -0.15230 D32 1.25372 0.00014 0.00619 -0.00120 0.00508 1.25880 D33 1.86120 -0.00018 0.00176 -0.00158 0.00020 1.86140 D34 2.26944 -0.00029 0.00320 -0.00081 0.00241 2.27185 D35 -2.61892 0.00016 0.01659 0.00152 0.01868 -2.60024 D36 0.95247 -0.00004 0.01064 0.00321 0.01376 0.96623 D37 3.03849 0.00025 0.02154 0.00700 0.02853 3.06702 D38 -1.09503 0.00007 0.00021 0.00748 0.00782 -1.08721 D39 3.05836 -0.00017 0.00390 0.00221 0.00598 3.06434 D40 -1.13880 0.00013 0.01480 0.00600 0.02075 -1.11805 D41 1.01087 -0.00005 -0.00653 0.00648 0.00004 1.01090 D42 -1.12779 -0.00013 0.01015 -0.00123 0.00885 -1.11894 D43 0.95823 0.00016 0.02105 0.00256 0.02362 0.98185 D44 3.10789 -0.00002 -0.00029 0.00304 0.00291 3.11081 D45 2.58581 -0.00021 -0.01564 -0.00890 -0.02437 2.56144 D46 -1.77493 -0.00015 -0.00553 -0.00454 -0.01003 -1.78496 D47 -1.31478 -0.00019 -0.00448 -0.00443 -0.00890 -1.32368 D48 -1.75939 -0.00012 -0.00044 -0.00226 -0.00262 -1.76201 D49 -1.58218 -0.00027 0.01618 -0.00721 0.00894 -1.57324 D50 1.94323 -0.00012 -0.01395 -0.00193 -0.01583 1.92740 D51 -2.45481 -0.00017 -0.01055 -0.00511 -0.01559 -2.47040 D52 1.16358 0.00031 0.01107 0.01125 0.02253 1.18611 D53 1.25975 0.00010 -0.00224 0.00112 -0.00099 1.25876 D54 -1.67910 0.00035 0.01880 0.01363 0.03238 -1.64672 D55 2.48483 0.00012 0.02151 0.01089 0.03220 2.51703 D56 -0.48263 0.00024 0.00847 0.01085 0.01935 -0.46328 D57 0.41018 0.00028 0.01369 0.01287 0.02656 0.43674 D58 -0.49683 -0.00008 -0.01497 -0.00143 -0.01656 -0.51339 D59 -0.33171 -0.00015 -0.01805 -0.00319 -0.02140 -0.35311 D60 -0.96207 -0.00004 -0.01685 -0.00220 -0.01920 -0.98127 D61 0.14706 -0.00013 -0.02285 0.00119 -0.02186 0.12519 D62 -2.50456 -0.00004 -0.00442 -0.00345 -0.00767 -2.51223 D63 -2.91348 0.00007 -0.00596 -0.00418 -0.00993 -2.92341 D64 1.97146 -0.00038 -0.01633 -0.00700 -0.02358 1.94788 D65 0.55744 0.00019 0.00870 0.00371 0.01284 0.57028 D66 0.14853 0.00031 0.00716 0.00298 0.01058 0.15911 D67 -1.24972 -0.00014 -0.00321 0.00016 -0.00307 -1.25279 D68 -1.85545 0.00018 -0.00232 0.00099 -0.00134 -1.85678 D69 -2.26436 0.00030 -0.00386 0.00026 -0.00360 -2.26796 D70 2.62058 -0.00015 -0.01424 -0.00256 -0.01725 2.60333 D71 -3.05295 0.00016 -0.00399 -0.00273 -0.00659 -3.05954 D72 1.14447 -0.00013 -0.01482 -0.00639 -0.02119 1.12328 D73 -1.00030 0.00004 0.00657 -0.00730 -0.00083 -1.00113 D74 -0.94782 0.00004 -0.01100 -0.00362 -0.01453 -0.96235 D75 -3.03359 -0.00026 -0.02183 -0.00728 -0.02913 -3.06272 D76 1.10483 -0.00008 -0.00044 -0.00819 -0.00877 1.09606 D77 1.13262 0.00013 -0.01038 0.00097 -0.00934 1.12328 D78 -0.95315 -0.00016 -0.02122 -0.00269 -0.02394 -0.97709 D79 -3.09792 0.00001 0.00017 -0.00360 -0.00358 -3.10150 D80 1.77964 0.00014 0.00365 0.00430 0.00792 1.78756 D81 1.76257 0.00011 -0.00135 0.00213 0.00072 1.76329 D82 1.32084 0.00019 0.00265 0.00416 0.00679 1.32763 D83 -2.58560 0.00020 0.01395 0.00892 0.02275 -2.56285 D84 -1.94248 0.00013 0.01206 0.00228 0.01428 -1.92820 D85 1.57548 0.00029 -0.01827 0.00835 -0.00983 1.56564 D86 2.45853 0.00015 0.00863 0.00494 0.01354 2.47207 D87 -1.16213 -0.00028 -0.01026 -0.01132 -0.02177 -1.18389 D88 -1.25795 -0.00009 0.00109 -0.00113 -0.00016 -1.25811 D89 0.52005 -0.00001 0.00330 -0.00034 0.00300 0.52305 D90 -0.51788 0.00001 -0.00317 0.00016 -0.00308 -0.52096 D91 -1.62826 -0.00012 -0.00513 -0.00117 -0.00623 -1.63448 D92 -2.49360 -0.00002 -0.00403 -0.00206 -0.00606 -2.49967 D93 2.49252 0.00002 0.00410 0.00241 0.00649 2.49901 D94 1.62759 0.00013 0.00526 0.00151 0.00669 1.63428 D95 -2.42624 0.00005 -0.00079 -0.00197 -0.00283 -2.42907 D96 -2.96156 0.00014 -0.00383 -0.00196 -0.00583 -2.96739 D97 -1.88148 -0.00005 0.00102 -0.00344 -0.00244 -1.88393 D98 2.42090 -0.00003 0.00153 0.00305 0.00459 2.42549 D99 1.88558 0.00006 -0.00151 0.00306 0.00159 1.88717 D100 2.96565 -0.00013 0.00334 0.00158 0.00498 2.97063 D101 3.13759 0.00001 0.00238 0.00000 0.00252 3.14011 D102 2.60227 0.00010 -0.00067 0.00001 -0.00048 2.60179 D103 -2.60084 -0.00009 0.00418 -0.00147 0.00291 -2.59794 Item Value Threshold Converged? Maximum Force 0.002465 0.000450 NO RMS Force 0.000272 0.000300 YES Maximum Displacement 0.040290 0.001800 NO RMS Displacement 0.007536 0.001200 NO Predicted change in Energy=-1.488745D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.098554 0.323403 1.197791 2 1 0 1.188854 0.314668 1.175951 3 1 0 -0.273243 1.348447 1.176011 4 1 0 -0.258073 -0.181177 2.096291 5 6 0 -1.939636 -0.407132 0.009062 6 1 0 -2.284620 0.626489 0.072758 7 1 0 -2.313320 -0.871766 -0.903965 8 1 0 -2.276113 -0.964452 0.883471 9 6 0 0.089270 -1.840843 0.006096 10 1 0 -0.221343 -2.345022 -0.909559 11 1 0 1.178656 -1.821346 0.072128 12 1 0 -0.325497 -2.347427 0.877758 13 6 0 0.076614 0.296183 -1.267234 14 1 0 1.169701 0.300821 -1.241779 15 1 0 -0.289373 1.326050 -1.242742 16 6 0 -0.400256 -0.381793 -2.465532 17 7 0 -0.818963 -0.975070 -3.370462 18 7 0 -0.424599 -0.415510 -0.011738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090554 0.000000 3 H 1.090606 1.790649 0.000000 4 H 1.090452 1.785073 1.785188 0.000000 5 C 2.470015 3.416149 2.687135 2.689840 0.000000 6 H 2.652749 3.657771 2.405001 2.975551 1.091532 7 H 3.415104 4.242511 3.662998 3.701687 1.090478 8 H 2.719634 3.705090 3.073527 2.481318 1.090144 9 C 2.470665 2.687727 3.416385 2.691478 2.484350 10 H 3.415223 3.662234 4.241934 3.703877 2.748057 11 H 2.652110 2.404389 3.657069 2.975160 3.424577 12 H 2.723155 3.077162 3.708256 2.486364 2.669236 13 C 2.465272 2.684505 2.683114 3.413676 2.487739 14 H 2.664464 2.417846 3.004217 3.662455 3.425461 15 H 2.666831 3.009672 2.418911 3.663585 2.700796 16 C 3.763781 4.033699 4.033695 4.568445 2.914438 17 N 4.837025 5.134650 5.134877 5.552500 3.605502 18 N 1.510841 2.132369 2.131947 2.127540 1.515203 6 7 8 9 10 6 H 0.000000 7 H 1.788737 0.000000 8 H 1.785615 1.790224 0.000000 9 C 3.424547 2.745862 2.670746 0.000000 10 H 3.748591 2.558688 3.056634 1.090459 0.000000 11 H 4.241011 3.748114 3.650750 1.091560 1.788280 12 H 3.651077 3.050172 2.391141 1.090162 1.790350 13 C 2.734978 2.684744 3.427835 2.487651 2.681916 14 H 3.710311 3.690598 4.241608 2.703932 3.007634 15 H 2.490168 3.006912 3.703284 3.425226 3.686788 16 C 3.318189 2.517614 3.882545 2.911599 2.511440 17 N 4.070492 2.885720 4.496593 3.602165 2.879230 18 N 2.133677 2.138108 2.128577 1.515241 2.137853 11 12 13 14 15 11 H 0.000000 12 H 1.785575 0.000000 13 C 2.737209 3.428025 0.000000 14 H 2.496002 3.706922 1.093393 0.000000 15 H 3.713501 4.241727 1.093239 1.783254 0.000000 16 C 3.317378 3.879032 1.457043 2.104352 2.103387 17 N 4.069164 4.491575 2.615667 3.180248 3.178492 18 N 2.133972 2.129161 1.527741 2.137271 2.136981 16 17 18 16 C 0.000000 17 N 1.160255 0.000000 18 N 2.454147 3.427778 0.000000 Symmetry turned off by external request. Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4684679 1.7820295 1.7688598 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 316.5927984869 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 160 RedAO= T NBF= 160 NBsUse= 160 1.00D-06 NBFU= 160 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -306.393345307 A.U. after 12 cycles Convg = 0.2665D-08 -V/T = 2.0099 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000311164 0.000460815 0.000157411 2 1 -0.000104813 0.000157168 -0.000001447 3 1 0.000177691 -0.000055629 0.000013918 4 1 -0.000091553 -0.000132278 -0.000617563 5 6 -0.000872801 0.000064862 0.000289208 6 1 0.000580001 -0.000482913 -0.000391137 7 1 0.000447018 -0.000570879 0.000980150 8 1 0.000431982 0.000103604 -0.000161549 9 6 0.000428419 -0.000782813 0.000277194 10 1 -0.000706069 0.000139364 0.001008843 11 1 -0.000648608 0.000400522 -0.000376154 12 1 -0.000057559 0.000457396 -0.000165308 13 6 0.000197424 0.000187350 0.000560621 14 1 0.000021801 0.000614724 0.000664131 15 1 0.000564611 0.000380843 0.000759157 16 6 -0.001677542 -0.002275801 -0.003008397 17 7 0.001209785 0.001681455 0.000011068 18 7 -0.000210948 -0.000347788 -0.000000145 ------------------------------------------------------------------- Cartesian Forces: Max 0.003008397 RMS 0.000760281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001445770 RMS 0.000212630 Search for a local minimum. Step number 14 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 DE= -2.07D-04 DEPred=-1.49D-04 R= 1.39D+00 SS= 1.41D+00 RLast= 1.90D-01 DXNew= 2.4301D+00 5.6892D-01 Trust test= 1.39D+00 RLast= 1.90D-01 DXMaxT set to 1.44D+00 ITU= 1 1 1 1 -1 1 1 1 0 0 1 0 1 0 Eigenvalues --- 0.00462 0.00665 0.00922 0.01271 0.01333 Eigenvalues --- 0.01614 0.01827 0.01946 0.02246 0.03015 Eigenvalues --- 0.03120 0.03185 0.03395 0.03988 0.03991 Eigenvalues --- 0.04386 0.04419 0.04611 0.04962 0.05294 Eigenvalues --- 0.05654 0.06116 0.06344 0.06721 0.07327 Eigenvalues --- 0.07341 0.08188 0.08581 0.09733 0.15968 Eigenvalues --- 0.16003 0.16113 0.16505 0.18121 0.21095 Eigenvalues --- 0.22617 0.24189 0.24801 0.27051 0.29074 Eigenvalues --- 0.29934 0.33137 0.33161 0.33986 0.34312 Eigenvalues --- 0.34748 0.39538 0.94169 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 RFO step: Lambda=-2.35396230D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.64219 -0.77537 0.10190 0.03128 Iteration 1 RMS(Cart)= 0.00467679 RMS(Int)= 0.00005283 Iteration 2 RMS(Cart)= 0.00002931 RMS(Int)= 0.00003484 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003484 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06085 -0.00011 -0.00082 0.00047 -0.00035 2.06050 R2 2.06095 -0.00011 -0.00085 0.00049 -0.00036 2.06059 R3 2.06066 -0.00042 0.00067 -0.00093 -0.00026 2.06040 R4 2.85508 -0.00005 -0.00120 0.00102 -0.00019 2.85489 R5 2.06270 -0.00035 -0.00094 0.00015 -0.00076 2.06194 R6 2.06070 -0.00033 -0.00091 -0.00012 -0.00102 2.05969 R7 2.06007 -0.00032 0.00079 -0.00096 -0.00018 2.05990 R8 4.70115 -0.00010 -0.00618 -0.00216 -0.00835 4.69280 R9 5.10376 0.00016 -0.00664 0.00027 -0.00638 5.09738 R10 5.50749 0.00029 -0.00135 0.00278 0.00143 5.50892 R11 2.86332 -0.00018 -0.00158 0.00061 -0.00098 2.86234 R12 5.16836 -0.00038 -0.01379 -0.00672 -0.02051 5.14785 R13 5.07343 -0.00007 -0.01197 -0.00203 -0.01407 5.05936 R14 4.75760 0.00001 -0.00921 0.00245 -0.00673 4.75087 R15 5.45322 0.00023 0.01262 0.01488 0.02752 5.48074 R16 2.06067 -0.00031 -0.00081 -0.00011 -0.00091 2.05976 R17 2.06275 -0.00035 -0.00100 0.00019 -0.00078 2.06197 R18 2.06011 -0.00032 0.00070 -0.00089 -0.00019 2.05992 R19 4.70098 -0.00010 -0.00645 -0.00173 -0.00819 4.69279 R20 5.10969 0.00015 -0.00675 0.00037 -0.00639 5.10331 R21 5.50212 0.00029 -0.00045 0.00349 0.00302 5.50514 R22 2.86339 -0.00018 -0.00181 0.00057 -0.00123 2.86216 R23 5.06809 -0.00003 -0.01173 -0.00124 -0.01303 5.05506 R24 4.74593 0.00003 -0.00767 0.00366 -0.00399 4.74194 R25 5.44096 0.00024 0.01473 0.01606 0.03082 5.47177 R26 5.17258 -0.00040 -0.01426 -0.00632 -0.02058 5.15200 R27 2.06621 0.00008 -0.00079 0.00034 -0.00045 2.06577 R28 2.06592 0.00016 -0.00055 0.00037 -0.00018 2.06575 R29 2.75341 0.00126 0.00260 0.00125 0.00388 2.75730 R30 2.88701 -0.00024 0.00368 -0.00569 -0.00200 2.88502 R31 4.03886 -0.00013 0.00334 -0.00431 -0.00096 4.03789 R32 4.03831 -0.00010 0.00313 -0.00433 -0.00121 4.03710 R33 2.19257 -0.00145 -0.00108 0.00034 -0.00070 2.19187 R34 4.63767 0.00059 0.01062 -0.00042 0.01021 4.64787 A1 1.92619 -0.00018 0.00000 -0.00028 -0.00028 1.92591 A2 1.91746 0.00026 0.00006 0.00035 0.00041 1.91787 A3 1.90311 0.00020 0.00021 0.00045 0.00066 1.90378 A4 1.91758 0.00025 -0.00003 0.00033 0.00031 1.91788 A5 1.90249 0.00021 0.00026 0.00041 0.00066 1.90315 A6 1.89662 -0.00075 -0.00050 -0.00128 -0.00178 1.89484 A7 1.92200 0.00005 -0.00105 0.00083 -0.00021 1.92179 A8 1.91745 0.00016 0.00111 0.00190 0.00299 1.92045 A9 1.17286 -0.00010 -0.00468 -0.00270 -0.00736 1.16550 A10 1.78058 0.00001 -0.00721 -0.00416 -0.01139 1.76919 A11 1.89870 -0.00010 0.00039 -0.00125 -0.00085 1.89785 A12 1.92621 0.00000 0.00097 0.00016 0.00117 1.92738 A13 1.66568 0.00015 -0.00099 0.00213 0.00112 1.66681 A14 1.90582 -0.00001 -0.00298 -0.00265 -0.00571 1.90011 A15 2.50849 -0.00019 0.00474 -0.00030 0.00447 2.51296 A16 2.58399 -0.00017 0.00639 0.00221 0.00865 2.59264 A17 1.89315 -0.00011 0.00156 0.00096 0.00254 1.89569 A18 0.76431 0.00025 0.00019 0.00016 0.00036 0.76466 A19 2.15728 -0.00006 0.00310 -0.00080 0.00214 2.15942 A20 0.97513 -0.00005 0.00012 -0.00107 -0.00096 0.97417 A21 1.92126 0.00005 -0.00120 0.00098 -0.00021 1.92105 A22 1.92642 0.00000 0.00078 0.00005 0.00087 1.92729 A23 1.66343 0.00015 -0.00084 0.00218 0.00132 1.66475 A24 1.90545 0.00001 -0.00283 -0.00260 -0.00551 1.89993 A25 1.91733 0.00016 0.00117 0.00190 0.00305 1.92038 A26 1.17558 -0.00009 -0.00473 -0.00269 -0.00740 1.16818 A27 1.78257 0.00001 -0.00710 -0.00414 -0.01127 1.77130 A28 1.89903 -0.00010 0.00050 -0.00132 -0.00081 1.89822 A29 2.50904 -0.00020 0.00483 -0.00044 0.00442 2.51347 A30 2.58232 -0.00017 0.00618 0.00218 0.00843 2.59075 A31 1.89388 -0.00012 0.00156 0.00094 0.00254 1.89643 A32 0.76483 0.00024 0.00021 -0.00002 0.00020 0.76503 A33 2.16136 -0.00008 0.00259 -0.00113 0.00130 2.16265 A34 0.97700 -0.00006 -0.00014 -0.00127 -0.00143 0.97557 A35 1.04565 -0.00015 0.00206 0.00023 0.00228 1.04793 A36 1.11866 -0.00020 -0.00031 -0.00134 -0.00169 1.11698 A37 1.42686 -0.00018 0.00400 0.00119 0.00518 1.43204 A38 2.49726 -0.00006 0.00227 0.00042 0.00269 2.49996 A39 0.67245 -0.00007 0.00120 0.00083 0.00205 0.67450 A40 1.42767 -0.00018 0.00392 0.00120 0.00510 1.43277 A41 1.52846 -0.00024 0.00051 -0.00080 -0.00034 1.52812 A42 1.77347 -0.00019 0.00675 0.00250 0.00923 1.78269 A43 2.58904 -0.00004 0.00474 0.00036 0.00509 2.59412 A44 1.14420 0.00014 -0.00151 0.00041 -0.00108 1.14312 A45 1.74830 -0.00012 -0.00162 0.00030 -0.00137 1.74693 A46 0.88973 -0.00009 0.00357 0.00139 0.00496 0.89469 A47 1.11693 -0.00020 -0.00023 -0.00122 -0.00148 1.11544 A48 0.99396 -0.00020 -0.00325 -0.00295 -0.00624 0.98772 A49 1.52643 -0.00024 0.00062 -0.00070 -0.00013 1.52630 A50 2.66516 -0.00007 -0.00110 -0.00016 -0.00123 2.66393 A51 1.67978 0.00015 0.00162 0.00319 0.00484 1.68462 A52 0.91990 -0.00013 0.00134 -0.00063 0.00069 0.92058 A53 2.49725 -0.00008 0.00197 0.00024 0.00222 2.49946 A54 0.67230 -0.00007 0.00119 0.00080 0.00200 0.67430 A55 1.68317 0.00015 0.00168 0.00291 0.00461 1.68778 A56 2.66280 -0.00007 -0.00127 0.00000 -0.00123 2.66157 A57 0.92125 -0.00013 0.00130 -0.00083 0.00043 0.92169 A58 1.14767 0.00015 -0.00141 0.00029 -0.00109 1.14658 A59 2.59171 -0.00006 0.00450 -0.00011 0.00438 2.59609 A60 1.74592 -0.00012 -0.00098 0.00047 -0.00056 1.74535 A61 0.88871 -0.00009 0.00369 0.00123 0.00492 0.89363 A62 1.90727 -0.00013 0.00053 -0.00344 -0.00285 1.90442 A63 1.92657 0.00012 -0.00206 0.00020 -0.00188 1.92469 A64 1.92537 0.00014 -0.00254 0.00056 -0.00197 1.92340 A65 0.88107 -0.00019 0.00058 -0.00074 -0.00018 0.88089 A66 1.05271 -0.00024 -0.00164 -0.00238 -0.00408 1.04863 A67 2.05689 0.00040 0.01140 0.00657 0.01796 2.07485 A68 1.05147 -0.00025 -0.00161 -0.00231 -0.00397 1.04749 A69 1.06753 -0.00024 -0.00419 -0.00436 -0.00861 1.05892 A70 0.88875 -0.00016 -0.00147 -0.00098 -0.00250 0.88625 A71 2.05615 0.00040 0.01175 0.00659 0.01832 2.07447 A72 0.88989 -0.00015 -0.00163 -0.00110 -0.00277 0.88711 A73 2.44842 0.00044 0.01257 0.00749 0.02005 2.46847 A74 0.91975 -0.00024 -0.00780 -0.00583 -0.01355 0.90620 A75 1.90979 0.00009 0.00295 -0.00078 0.00216 1.91194 A76 1.91049 0.00009 0.00311 -0.00076 0.00234 1.91283 A77 1.89280 -0.00022 0.00061 0.00007 0.00069 1.89349 A78 1.60933 -0.00025 0.00130 -0.00091 0.00040 1.60973 A79 1.61148 -0.00027 0.00105 -0.00121 -0.00016 1.61133 A80 2.48209 0.00004 -0.00114 -0.00009 -0.00121 2.48088 A81 1.92211 -0.00026 0.00295 -0.00122 0.00173 1.92384 A82 2.42176 0.00019 -0.00552 0.00181 -0.00370 2.41806 A83 2.42178 0.00020 -0.00545 0.00210 -0.00332 2.41845 A84 0.86074 0.00004 -0.00087 0.00002 -0.00082 0.85992 A85 0.94290 0.00027 -0.00217 0.00086 -0.00131 0.94160 A86 0.94247 0.00029 -0.00227 0.00099 -0.00126 0.94121 A87 3.09031 0.00005 -0.00357 -0.00080 -0.00437 3.08595 A88 3.58985 0.00015 -0.00006 0.00224 0.00219 3.59204 A89 3.09738 0.00020 0.00713 0.00364 0.01074 3.10812 A90 2.63181 -0.00025 0.00121 -0.00303 -0.00184 2.62997 A91 2.98030 -0.00019 0.00408 -0.00092 0.00315 2.98345 A92 3.07412 0.00030 0.00991 0.00502 0.01498 3.08910 D1 -3.14036 -0.00011 0.00335 -0.00113 0.00223 -3.13813 D2 1.03495 0.00009 -0.00400 0.00132 -0.00270 1.03225 D3 -1.05283 -0.00001 -0.00034 -0.00008 -0.00042 -1.05326 D4 -0.62289 0.00000 -0.00074 0.00000 -0.00074 -0.62363 D5 -1.48435 -0.00003 0.00007 0.00002 0.00008 -1.48427 D6 -1.05107 -0.00002 -0.00089 -0.00022 -0.00110 -1.05218 D7 -1.03650 -0.00008 0.00363 -0.00095 0.00269 -1.03380 D8 3.13882 0.00012 -0.00373 0.00150 -0.00224 3.13657 D9 1.05103 0.00002 -0.00006 0.00010 0.00004 1.05107 D10 1.48097 0.00003 -0.00046 0.00019 -0.00027 1.48070 D11 0.61951 0.00000 0.00034 0.00020 0.00054 0.62005 D12 1.05279 0.00002 -0.00061 -0.00004 -0.00064 1.05215 D13 1.05305 -0.00010 0.00345 -0.00106 0.00240 1.05545 D14 -1.05483 0.00010 -0.00390 0.00139 -0.00253 -1.05736 D15 3.14058 0.00000 -0.00024 -0.00001 -0.00025 3.14033 D16 -2.71267 0.00001 -0.00064 0.00007 -0.00056 -2.71323 D17 2.70906 -0.00002 0.00017 0.00009 0.00025 2.70931 D18 -3.14085 0.00000 -0.00079 -0.00015 -0.00093 3.14141 D19 1.64380 -0.00021 -0.01583 -0.00960 -0.02545 1.61835 D20 -2.51944 0.00003 -0.01450 -0.00657 -0.02107 -2.54050 D21 0.46248 -0.00015 -0.01056 -0.00744 -0.01802 0.44447 D22 -0.43994 -0.00011 -0.01385 -0.00694 -0.02078 -0.46072 D23 0.52104 0.00008 0.00679 0.00379 0.01058 0.53162 D24 0.98885 0.00006 0.00798 0.00434 0.01231 1.00116 D25 0.35963 0.00012 0.00920 0.00471 0.01392 0.37354 D26 -0.12755 0.00003 0.00782 0.00120 0.00897 -0.11859 D27 2.51382 0.00000 0.00348 0.00145 0.00491 2.51873 D28 2.92427 -0.00005 0.00444 0.00253 0.00693 2.93120 D29 -1.94782 0.00018 0.01129 0.00532 0.01664 -1.93118 D30 -0.56275 -0.00006 -0.00522 0.00285 -0.00237 -0.56512 D31 -0.15230 -0.00010 -0.00425 0.00393 -0.00034 -0.15264 D32 1.25880 0.00012 0.00259 0.00672 0.00936 1.26816 D33 1.86140 -0.00018 -0.00079 -0.00106 -0.00186 1.85954 D34 2.27185 -0.00022 0.00017 0.00001 0.00017 2.27202 D35 -2.60024 0.00000 0.00702 0.00280 0.00987 -2.59036 D36 0.96623 -0.00005 0.00545 0.00488 0.01033 0.97655 D37 3.06702 -0.00004 0.01295 0.00269 0.01567 3.08269 D38 -1.08721 0.00009 0.00425 0.00587 0.01012 -1.07709 D39 3.06434 -0.00005 0.00264 0.00356 0.00618 3.07052 D40 -1.11805 -0.00004 0.01015 0.00137 0.01152 -1.10653 D41 1.01090 0.00009 0.00145 0.00455 0.00597 1.01687 D42 -1.11894 -0.00012 0.00299 0.00275 0.00574 -1.11320 D43 0.98185 -0.00010 0.01049 0.00057 0.01108 0.99293 D44 3.11081 0.00002 0.00180 0.00375 0.00553 3.11633 D45 2.56144 -0.00012 -0.01141 -0.00685 -0.01819 2.54324 D46 -1.78496 -0.00009 -0.00486 -0.00354 -0.00832 -1.79328 D47 -1.32368 -0.00011 -0.00445 -0.00347 -0.00786 -1.33154 D48 -1.76201 -0.00008 -0.00147 -0.00209 -0.00347 -1.76548 D49 -1.57324 -0.00029 0.00099 -0.00477 -0.00374 -1.57698 D50 1.92740 0.00000 -0.00626 -0.00218 -0.00836 1.91904 D51 -2.47040 -0.00011 -0.00741 -0.00421 -0.01154 -2.48194 D52 1.18611 0.00025 0.01119 0.00824 0.01947 1.20558 D53 1.25876 0.00008 -0.00032 0.00062 0.00032 1.25908 D54 -1.64672 0.00020 0.01530 0.00968 0.02498 -1.62174 D55 2.51703 -0.00003 0.01411 0.00662 0.02072 2.53775 D56 -0.46328 0.00015 0.01003 0.00755 0.01758 -0.44570 D57 0.43674 0.00011 0.01347 0.00705 0.02050 0.45724 D58 -0.51339 -0.00009 -0.00707 -0.00408 -0.01115 -0.52454 D59 -0.35311 -0.00012 -0.00936 -0.00495 -0.01432 -0.36743 D60 -0.98127 -0.00007 -0.00823 -0.00466 -0.01287 -0.99414 D61 0.12519 -0.00002 -0.00772 -0.00050 -0.00815 0.11704 D62 -2.51223 0.00001 -0.00375 -0.00144 -0.00517 -2.51740 D63 -2.92341 0.00005 -0.00471 -0.00250 -0.00718 -2.93059 D64 1.94788 -0.00018 -0.01085 -0.00528 -0.01615 1.93173 D65 0.57028 0.00005 0.00479 -0.00331 0.00148 0.57176 D66 0.15911 0.00010 0.00383 -0.00437 -0.00053 0.15857 D67 -1.25279 -0.00013 -0.00231 -0.00714 -0.00950 -1.26230 D68 -1.85678 0.00019 0.00020 0.00075 0.00096 -1.85583 D69 -2.26796 0.00023 -0.00077 -0.00031 -0.00105 -2.26901 D70 2.60333 0.00000 -0.00691 -0.00308 -0.01003 2.59330 D71 -3.05954 0.00005 -0.00304 -0.00392 -0.00695 -3.06649 D72 1.12328 0.00003 -0.01045 -0.00172 -0.01218 1.11109 D73 -1.00113 -0.00010 -0.00203 -0.00513 -0.00713 -1.00826 D74 -0.96235 0.00005 -0.00586 -0.00508 -0.01095 -0.97331 D75 -3.06272 0.00004 -0.01327 -0.00288 -0.01619 -3.07891 D76 1.09606 -0.00010 -0.00485 -0.00629 -0.01113 1.08492 D77 1.12328 0.00011 -0.00325 -0.00301 -0.00626 1.11702 D78 -0.97709 0.00010 -0.01067 -0.00081 -0.01149 -0.98858 D79 -3.10150 -0.00003 -0.00225 -0.00421 -0.00644 -3.10794 D80 1.78756 0.00009 0.00406 0.00337 0.00734 1.79490 D81 1.76329 0.00008 0.00080 0.00197 0.00268 1.76597 D82 1.32763 0.00012 0.00364 0.00318 0.00674 1.33437 D83 -2.56285 0.00012 0.01089 0.00688 0.01770 -2.54515 D84 -1.92820 0.00002 0.00584 0.00252 0.00827 -1.91993 D85 1.56564 0.00033 -0.00094 0.00594 0.00494 1.57059 D86 2.47207 0.00010 0.00665 0.00426 0.01083 2.48290 D87 -1.18389 -0.00023 -0.01097 -0.00831 -0.01931 -1.20321 D88 -1.25811 -0.00007 -0.00008 -0.00055 -0.00066 -1.25876 D89 0.52305 -0.00001 0.00160 0.00051 0.00211 0.52515 D90 -0.52096 0.00001 -0.00168 -0.00080 -0.00249 -0.52345 D91 -1.63448 -0.00008 -0.00294 -0.00057 -0.00350 -1.63798 D92 -2.49967 -0.00007 -0.00286 -0.00150 -0.00437 -2.50404 D93 2.49901 0.00007 0.00311 0.00174 0.00487 2.50388 D94 1.63428 0.00008 0.00320 0.00071 0.00392 1.63820 D95 -2.42907 -0.00006 -0.00150 -0.00220 -0.00373 -2.43280 D96 -2.96739 0.00003 -0.00260 -0.00214 -0.00477 -2.97216 D97 -1.88393 -0.00016 -0.00179 -0.00292 -0.00472 -1.88865 D98 2.42549 0.00007 0.00245 0.00273 0.00521 2.43069 D99 1.88717 0.00016 0.00135 0.00279 0.00417 1.89133 D100 2.97063 -0.00003 0.00217 0.00201 0.00422 2.97484 D101 3.14011 0.00000 0.00087 0.00016 0.00102 3.14113 D102 2.60179 0.00010 -0.00023 0.00022 -0.00002 2.60177 D103 -2.59794 -0.00009 0.00058 -0.00056 0.00003 -2.59791 Item Value Threshold Converged? Maximum Force 0.001446 0.000450 NO RMS Force 0.000213 0.000300 YES Maximum Displacement 0.026976 0.001800 NO RMS Displacement 0.004677 0.001200 NO Predicted change in Energy=-5.594525D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.098962 0.324194 1.200330 2 1 0 1.189073 0.315638 1.178109 3 1 0 -0.272676 1.349074 1.177731 4 1 0 -0.257635 -0.179898 2.098951 5 6 0 -1.939940 -0.407351 0.010574 6 1 0 -2.283330 0.627155 0.060058 7 1 0 -2.306134 -0.880595 -0.900419 8 1 0 -2.281148 -0.956447 0.888231 9 6 0 0.089448 -1.841318 0.007984 10 1 0 -0.232067 -2.341881 -0.905317 11 1 0 1.179167 -1.820033 0.059538 12 1 0 -0.315876 -2.349340 0.883121 13 6 0 0.073411 0.291289 -1.264260 14 1 0 1.166301 0.297312 -1.240870 15 1 0 -0.290825 1.321709 -1.241161 16 6 0 -0.402910 -0.384696 -2.466396 17 7 0 -0.811819 -0.963294 -3.384738 18 7 0 -0.425388 -0.416997 -0.007161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090371 0.000000 3 H 1.090415 1.790168 0.000000 4 H 1.090316 1.785068 1.785113 0.000000 5 C 2.471397 3.417100 2.688318 2.691320 0.000000 6 H 2.658444 3.661239 2.411035 2.985274 1.091131 7 H 3.413086 4.238835 3.664025 3.699128 1.089939 8 H 2.720730 3.707379 3.071351 2.482635 1.090051 9 C 2.472089 2.689020 3.417315 2.693126 2.484891 10 H 3.413399 3.663702 4.238383 3.701413 2.738265 11 H 2.658187 2.410890 3.660798 2.985574 3.424456 12 H 2.724060 3.074736 3.710382 2.487593 2.677731 13 C 2.464943 2.685231 2.683655 3.412155 2.483321 14 H 2.664469 2.419156 3.004411 3.661929 3.422192 15 H 2.666055 3.009177 2.419115 3.662277 2.697419 16 C 3.768194 4.038229 4.037645 4.572247 2.915194 17 N 4.848711 5.143813 5.143330 5.567017 3.620756 18 N 1.510743 2.132629 2.132205 2.126045 1.514687 6 7 8 9 10 6 H 0.000000 7 H 1.787833 0.000000 8 H 1.787085 1.790433 0.000000 9 C 3.424346 2.736237 2.679096 0.000000 10 H 3.735613 2.537150 3.055319 1.089979 0.000000 11 H 4.240002 3.735155 3.661460 1.091146 1.787415 12 H 3.661670 3.049484 2.408831 1.090064 1.790416 13 C 2.724124 2.677298 3.425494 2.483319 2.675021 14 H 3.701508 3.682550 4.241449 2.700553 3.005556 15 H 2.479043 3.004616 3.699417 3.421945 3.679420 16 C 3.307989 2.514053 3.886927 2.913197 2.509328 17 N 4.069581 2.900285 4.518544 3.618531 2.895537 18 N 2.132304 2.133082 2.129925 1.514588 2.132894 11 12 13 14 15 11 H 0.000000 12 H 1.787067 0.000000 13 C 2.726319 3.425743 0.000000 14 H 2.484829 3.703101 1.093157 0.000000 15 H 3.704488 4.241439 1.093145 1.781181 0.000000 16 C 3.308096 3.884156 1.459098 2.104631 2.103706 17 N 4.069528 4.514609 2.618021 3.177776 3.176098 18 N 2.132500 2.130386 1.526685 2.136761 2.136342 16 17 18 16 C 0.000000 17 N 1.159886 0.000000 18 N 2.459549 3.443224 0.000000 Symmetry turned off by external request. Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4794913 1.7742855 1.7628742 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 316.4964765032 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 160 RedAO= T NBF= 160 NBsUse= 160 1.00D-06 NBFU= 160 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -306.393443688 A.U. after 11 cycles Convg = 0.3901D-08 -V/T = 2.0099 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000132258 0.000183778 0.000155471 2 1 0.000017788 0.000091384 -0.000036827 3 1 0.000072866 0.000040477 -0.000027891 4 1 -0.000048791 -0.000083820 -0.000451442 5 6 -0.000457343 -0.000258952 0.000160948 6 1 0.000353603 -0.000328504 -0.000124369 7 1 -0.000213862 -0.000687633 0.000830442 8 1 0.000477585 0.000112229 -0.000080456 9 6 -0.000024318 -0.000558946 0.000116026 10 1 -0.000582972 -0.000474422 0.000866845 11 1 -0.000423531 0.000238094 -0.000103158 12 1 -0.000052072 0.000504154 -0.000072670 13 6 0.000204552 0.000361636 -0.000502350 14 1 0.000201459 0.000430013 0.000679784 15 1 0.000374807 0.000406003 0.000757133 16 6 -0.000723823 -0.000966071 -0.001414466 17 7 0.000699288 0.000964247 -0.000311626 18 7 -0.000007495 0.000026334 -0.000441395 ------------------------------------------------------------------- Cartesian Forces: Max 0.001414466 RMS 0.000463971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000688691 RMS 0.000143878 Search for a local minimum. Step number 15 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 DE= -9.84D-05 DEPred=-5.59D-05 R= 1.76D+00 SS= 1.41D+00 RLast= 1.27D-01 DXNew= 2.4301D+00 3.8068D-01 Trust test= 1.76D+00 RLast= 1.27D-01 DXMaxT set to 1.44D+00 ITU= 1 1 1 1 1 -1 1 1 1 0 0 1 0 1 0 Eigenvalues --- 0.00348 0.00665 0.00917 0.01095 0.01322 Eigenvalues --- 0.01747 0.01824 0.01948 0.02231 0.02833 Eigenvalues --- 0.03055 0.03191 0.03394 0.03979 0.03997 Eigenvalues --- 0.04328 0.04393 0.04553 0.04961 0.05291 Eigenvalues --- 0.05502 0.06099 0.06585 0.06733 0.07335 Eigenvalues --- 0.07341 0.08131 0.08556 0.09799 0.15999 Eigenvalues --- 0.16018 0.16111 0.16609 0.18041 0.20031 Eigenvalues --- 0.22561 0.24155 0.24770 0.25563 0.29095 Eigenvalues --- 0.29625 0.33139 0.33162 0.33954 0.34312 Eigenvalues --- 0.34440 0.38656 0.91807 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.63969574D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.45133 -1.58109 -0.09239 0.32254 -0.10040 Iteration 1 RMS(Cart)= 0.00594284 RMS(Int)= 0.00012354 Iteration 2 RMS(Cart)= 0.00005183 RMS(Int)= 0.00009441 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009441 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06050 0.00002 -0.00042 0.00028 -0.00014 2.06036 R2 2.06059 0.00002 -0.00044 0.00028 -0.00016 2.06042 R3 2.06040 -0.00032 -0.00071 0.00006 -0.00065 2.05975 R4 2.85489 -0.00011 0.00021 0.00049 0.00070 2.85559 R5 2.06194 -0.00019 -0.00122 0.00006 -0.00113 2.06081 R6 2.05969 -0.00012 -0.00167 0.00066 -0.00098 2.05870 R7 2.05990 -0.00027 -0.00051 -0.00015 -0.00066 2.05924 R8 4.69280 -0.00006 -0.00312 0.00322 0.00017 4.69297 R9 5.09738 0.00017 -0.00023 0.00329 0.00306 5.10044 R10 5.50892 0.00011 0.01178 0.00459 0.01632 5.52523 R11 2.86234 -0.00021 -0.00027 0.00029 -0.00007 2.86227 R12 5.14785 -0.00023 -0.01442 0.00084 -0.01361 5.13424 R13 5.05936 0.00017 -0.00864 0.00584 -0.00290 5.05646 R14 4.75087 0.00014 0.00524 0.00849 0.01367 4.76454 R15 5.48074 0.00025 0.03480 0.01422 0.04922 5.52997 R16 2.05976 -0.00012 -0.00152 0.00054 -0.00094 2.05882 R17 2.06197 -0.00019 -0.00124 0.00003 -0.00118 2.06079 R18 2.05992 -0.00027 -0.00051 -0.00014 -0.00065 2.05927 R19 4.69279 -0.00005 -0.00263 0.00335 0.00077 4.69357 R20 5.10331 0.00016 -0.00032 0.00320 0.00289 5.10619 R21 5.50514 0.00011 0.01351 0.00510 0.01854 5.52368 R22 2.86216 -0.00019 -0.00048 0.00035 -0.00021 2.86195 R23 5.05506 0.00019 -0.00702 0.00621 -0.00093 5.05412 R24 4.74194 0.00015 0.00838 0.00940 0.01769 4.75963 R25 5.47177 0.00026 0.03734 0.01506 0.05265 5.52442 R26 5.15200 -0.00023 -0.01412 0.00098 -0.01317 5.13882 R27 2.06577 0.00015 -0.00069 0.00088 0.00018 2.06595 R28 2.06575 0.00017 -0.00024 0.00063 0.00043 2.06617 R29 2.75730 0.00069 0.00614 -0.00152 0.00477 2.76207 R30 2.88502 -0.00019 -0.00243 0.00285 0.00049 2.88551 R31 4.03789 -0.00010 -0.00293 0.00077 -0.00216 4.03573 R32 4.03710 -0.00009 -0.00303 0.00043 -0.00262 4.03449 R33 2.19187 -0.00066 -0.00094 0.00064 -0.00055 2.19131 R34 4.64787 0.00022 0.01262 0.00397 0.01657 4.66444 A1 1.92591 -0.00008 -0.00044 -0.00007 -0.00051 1.92539 A2 1.91787 0.00019 0.00113 -0.00013 0.00101 1.91888 A3 1.90378 0.00009 0.00073 -0.00013 0.00060 1.90438 A4 1.91788 0.00019 0.00097 -0.00006 0.00091 1.91879 A5 1.90315 0.00009 0.00075 -0.00015 0.00060 1.90375 A6 1.89484 -0.00050 -0.00319 0.00055 -0.00264 1.89220 A7 1.92179 0.00004 0.00180 -0.00016 0.00177 1.92356 A8 1.92045 0.00010 0.00463 -0.00006 0.00451 1.92496 A9 1.16550 -0.00008 -0.00606 -0.00105 -0.00707 1.15843 A10 1.76919 0.00001 -0.01071 -0.00288 -0.01364 1.75555 A11 1.89785 -0.00009 -0.00065 -0.00026 -0.00098 1.89687 A12 1.92738 -0.00007 0.00017 0.00056 0.00066 1.92805 A13 1.66681 0.00020 0.00310 0.00291 0.00598 1.67279 A14 1.90011 0.00008 -0.00746 0.00071 -0.00693 1.89318 A15 2.51296 -0.00013 0.00152 -0.00058 0.00116 2.51412 A16 2.59264 -0.00011 0.00609 0.00283 0.00912 2.60176 A17 1.89569 -0.00006 0.00133 -0.00080 0.00075 1.89644 A18 0.76466 0.00017 0.00019 -0.00051 -0.00027 0.76439 A19 2.15942 -0.00013 0.00097 -0.00312 -0.00219 2.15723 A20 0.97417 -0.00003 -0.00209 -0.00228 -0.00434 0.96983 A21 1.92105 0.00004 0.00196 -0.00005 0.00206 1.92311 A22 1.92729 -0.00007 -0.00020 0.00058 0.00031 1.92760 A23 1.66475 0.00020 0.00332 0.00295 0.00623 1.67098 A24 1.89993 0.00008 -0.00724 0.00074 -0.00669 1.89324 A25 1.92038 0.00010 0.00474 -0.00015 0.00451 1.92489 A26 1.16818 -0.00008 -0.00602 -0.00108 -0.00707 1.16111 A27 1.77130 0.00001 -0.01061 -0.00280 -0.01345 1.75786 A28 1.89822 -0.00010 -0.00064 -0.00021 -0.00093 1.89729 A29 2.51347 -0.00014 0.00125 -0.00071 0.00079 2.51426 A30 2.59075 -0.00012 0.00584 0.00283 0.00888 2.59963 A31 1.89643 -0.00007 0.00121 -0.00092 0.00053 1.89696 A32 0.76503 0.00016 -0.00015 -0.00058 -0.00069 0.76434 A33 2.16265 -0.00014 0.00012 -0.00334 -0.00330 2.15936 A34 0.97557 -0.00004 -0.00254 -0.00241 -0.00491 0.97067 A35 1.04793 -0.00018 0.00075 -0.00176 -0.00099 1.04693 A36 1.11698 -0.00019 -0.00356 -0.00274 -0.00634 1.11064 A37 1.43204 -0.00019 0.00283 -0.00144 0.00141 1.43346 A38 2.49996 -0.00012 0.00017 -0.00219 -0.00205 2.49791 A39 0.67450 -0.00004 0.00158 -0.00035 0.00126 0.67576 A40 1.43277 -0.00019 0.00279 -0.00144 0.00137 1.43414 A41 1.52812 -0.00021 -0.00285 -0.00287 -0.00575 1.52236 A42 1.78269 -0.00020 0.00601 -0.00067 0.00535 1.78805 A43 2.59412 -0.00009 0.00103 -0.00072 0.00032 2.59444 A44 1.14312 0.00010 0.00023 0.00005 0.00033 1.14345 A45 1.74693 -0.00007 0.00035 -0.00028 -0.00002 1.74691 A46 0.89469 -0.00009 0.00335 -0.00018 0.00315 0.89785 A47 1.11544 -0.00019 -0.00328 -0.00264 -0.00596 1.10948 A48 0.98772 -0.00019 -0.00796 -0.00350 -0.01154 0.97618 A49 1.52630 -0.00021 -0.00260 -0.00279 -0.00542 1.52088 A50 2.66393 -0.00010 -0.00186 -0.00250 -0.00429 2.65965 A51 1.68462 0.00013 0.00706 0.00163 0.00872 1.69334 A52 0.92058 -0.00011 -0.00167 -0.00102 -0.00277 0.91781 A53 2.49946 -0.00012 -0.00037 -0.00232 -0.00275 2.49671 A54 0.67430 -0.00004 0.00152 -0.00038 0.00118 0.67548 A55 1.68778 0.00011 0.00657 0.00135 0.00796 1.69575 A56 2.66157 -0.00009 -0.00165 -0.00231 -0.00393 2.65764 A57 0.92169 -0.00011 -0.00205 -0.00113 -0.00325 0.91844 A58 1.14658 0.00010 0.00010 -0.00009 0.00006 1.14664 A59 2.59609 -0.00011 -0.00003 -0.00115 -0.00119 2.59490 A60 1.74535 -0.00008 0.00105 -0.00006 0.00090 1.74625 A61 0.89363 -0.00010 0.00320 -0.00019 0.00300 0.89663 A62 1.90442 -0.00009 -0.00677 -0.00027 -0.00693 1.89750 A63 1.92469 0.00013 0.00039 0.00081 0.00123 1.92592 A64 1.92340 0.00015 0.00084 0.00105 0.00192 1.92532 A65 0.88089 -0.00017 -0.00214 -0.00161 -0.00369 0.87721 A66 1.04863 -0.00019 -0.00701 -0.00287 -0.00986 1.03877 A67 2.07485 0.00022 0.01523 0.00332 0.01866 2.09351 A68 1.04749 -0.00019 -0.00686 -0.00281 -0.00964 1.03785 A69 1.05892 -0.00020 -0.01216 -0.00462 -0.01677 1.04215 A70 0.88625 -0.00007 -0.00459 -0.00087 -0.00547 0.88078 A71 2.07447 0.00022 0.01511 0.00328 0.01848 2.09295 A72 0.88711 -0.00007 -0.00488 -0.00097 -0.00584 0.88127 A73 2.46847 0.00024 0.01595 0.00380 0.01978 2.48825 A74 0.90620 -0.00018 -0.01514 -0.00461 -0.01965 0.88655 A75 1.91194 0.00007 0.00047 0.00125 0.00173 1.91367 A76 1.91283 0.00007 0.00066 0.00107 0.00176 1.91459 A77 1.89349 -0.00017 -0.00114 -0.00044 -0.00166 1.89182 A78 1.60973 -0.00022 -0.00251 -0.00103 -0.00359 1.60614 A79 1.61133 -0.00023 -0.00329 -0.00117 -0.00454 1.60679 A80 2.48088 -0.00001 -0.00299 -0.00183 -0.00485 2.47603 A81 1.92384 -0.00027 0.00041 -0.00269 -0.00204 1.92181 A82 2.41806 0.00022 -0.00036 0.00085 0.00053 2.41859 A83 2.41845 0.00022 0.00023 0.00088 0.00115 2.41960 A84 0.85992 0.00006 -0.00174 0.00011 -0.00159 0.85833 A85 0.94160 0.00021 -0.00022 -0.00055 -0.00074 0.94086 A86 0.94121 0.00022 0.00003 -0.00048 -0.00041 0.94080 A87 3.08595 0.00002 -0.00143 -0.00110 -0.00256 3.08338 A88 3.59204 0.00013 0.00312 0.00353 0.00654 3.59858 A89 3.10812 0.00012 0.00690 0.00204 0.00923 3.11736 A90 2.62997 -0.00019 -0.00494 -0.00358 -0.00839 2.62158 A91 2.98345 -0.00010 -0.00180 -0.00006 -0.00183 2.98161 A92 3.08910 0.00018 0.01162 0.00331 0.01466 3.10376 D1 -3.13813 -0.00013 0.00082 -0.00072 0.00015 -3.13797 D2 1.03225 0.00012 -0.00060 0.00113 0.00047 1.03272 D3 -1.05326 -0.00001 -0.00019 0.00023 0.00005 -1.05321 D4 -0.62363 0.00002 -0.00094 0.00032 -0.00061 -0.62424 D5 -1.48427 -0.00004 0.00088 0.00025 0.00112 -1.48316 D6 -1.05218 0.00000 -0.00081 0.00016 -0.00065 -1.05283 D7 -1.03380 -0.00012 0.00117 -0.00098 0.00025 -1.03355 D8 3.13657 0.00013 -0.00024 0.00087 0.00057 3.13714 D9 1.05107 0.00001 0.00017 -0.00003 0.00014 1.05122 D10 1.48070 0.00004 -0.00059 0.00006 -0.00051 1.48018 D11 0.62005 -0.00002 0.00124 -0.00001 0.00122 0.62127 D12 1.05215 0.00001 -0.00045 -0.00010 -0.00055 1.05160 D13 1.05545 -0.00012 0.00090 -0.00081 0.00015 1.05560 D14 -1.05736 0.00013 -0.00051 0.00104 0.00046 -1.05689 D15 3.14033 0.00000 -0.00010 0.00014 0.00004 3.14036 D16 -2.71323 0.00003 -0.00086 0.00022 -0.00062 -2.71385 D17 2.70931 -0.00003 0.00097 0.00015 0.00111 2.71042 D18 3.14141 0.00000 -0.00072 0.00007 -0.00066 3.14074 D19 1.61835 -0.00007 -0.02507 -0.00528 -0.03035 1.58800 D20 -2.54050 0.00003 -0.01797 -0.00509 -0.02305 -2.56356 D21 0.44447 -0.00006 -0.01967 -0.00521 -0.02486 0.41961 D22 -0.46072 -0.00003 -0.02084 -0.00530 -0.02600 -0.48672 D23 0.53162 0.00005 0.00768 0.00531 0.01292 0.54453 D24 1.00116 0.00006 0.00913 0.00559 0.01466 1.01581 D25 0.37354 0.00006 0.01069 0.00632 0.01697 0.39051 D26 -0.11859 0.00001 0.00201 0.00495 0.00682 -0.11176 D27 2.51873 0.00001 0.00463 0.00265 0.00738 2.52611 D28 2.93120 0.00003 0.00676 0.00394 0.01079 2.94200 D29 -1.93118 0.00009 0.01375 0.00416 0.01781 -1.91337 D30 -0.56512 0.00004 0.00127 0.00644 0.00794 -0.55718 D31 -0.15264 0.00006 0.00340 0.00772 0.01135 -0.14129 D32 1.26816 0.00011 0.01040 0.00794 0.01836 1.28653 D33 1.85954 -0.00008 -0.00328 0.00016 -0.00312 1.85642 D34 2.27202 -0.00006 -0.00114 0.00144 0.00029 2.27230 D35 -2.59036 0.00000 0.00585 0.00166 0.00730 -2.58306 D36 0.97655 -0.00005 0.00936 0.00219 0.01161 0.98816 D37 3.08269 -0.00009 0.01093 0.00263 0.01360 3.09629 D38 -1.07709 0.00003 0.01376 0.00137 0.01505 -1.06205 D39 3.07052 -0.00001 0.00677 0.00226 0.00912 3.07964 D40 -1.10653 -0.00006 0.00833 0.00270 0.01112 -1.09542 D41 1.01687 0.00007 0.01116 0.00144 0.01256 1.02943 D42 -1.11320 -0.00008 0.00339 0.00288 0.00630 -1.10691 D43 0.99293 -0.00012 0.00496 0.00332 0.00829 1.00122 D44 3.11633 0.00000 0.00779 0.00206 0.00974 3.12607 D45 2.54324 -0.00005 -0.01743 -0.00470 -0.02212 2.52113 D46 -1.79328 -0.00008 -0.00873 -0.00301 -0.01161 -1.80489 D47 -1.33154 -0.00008 -0.00860 -0.00298 -0.01145 -1.34299 D48 -1.76548 -0.00007 -0.00456 -0.00179 -0.00623 -1.77171 D49 -1.57698 -0.00029 -0.01251 -0.00628 -0.01867 -1.59564 D50 1.91904 0.00006 -0.00492 -0.00039 -0.00512 1.91393 D51 -2.48194 -0.00008 -0.01075 -0.00377 -0.01446 -2.49640 D52 1.20558 0.00016 0.02128 0.00664 0.02782 1.23339 D53 1.25908 0.00008 0.00150 0.00157 0.00300 1.26208 D54 -1.62174 0.00008 0.02517 0.00529 0.03045 -1.59129 D55 2.53775 -0.00004 0.01807 0.00513 0.02320 2.56095 D56 -0.44570 0.00007 0.01988 0.00519 0.02503 -0.42067 D57 0.45724 0.00003 0.02119 0.00545 0.02648 0.48371 D58 -0.52454 -0.00006 -0.00835 -0.00571 -0.01398 -0.53852 D59 -0.36743 -0.00007 -0.01118 -0.00668 -0.01781 -0.38524 D60 -0.99414 -0.00006 -0.00982 -0.00602 -0.01576 -1.00990 D61 0.11704 0.00001 -0.00053 -0.00444 -0.00484 0.11220 D62 -2.51740 0.00000 -0.00486 -0.00271 -0.00767 -2.52507 D63 -2.93059 -0.00002 -0.00693 -0.00399 -0.01102 -2.94161 D64 1.93173 -0.00008 -0.01428 -0.00428 -0.01848 1.91325 D65 0.57176 -0.00005 -0.00251 -0.00699 -0.00971 0.56204 D66 0.15857 -0.00007 -0.00457 -0.00828 -0.01307 0.14550 D67 -1.26230 -0.00013 -0.01193 -0.00856 -0.02053 -1.28282 D68 -1.85583 0.00008 0.00233 -0.00057 0.00176 -1.85407 D69 -2.26901 0.00006 0.00026 -0.00186 -0.00159 -2.27061 D70 2.59330 0.00001 -0.00709 -0.00215 -0.00905 2.58425 D71 -3.06649 0.00001 -0.00777 -0.00244 -0.01032 -3.07681 D72 1.11109 0.00005 -0.00923 -0.00298 -0.01229 1.09880 D73 -1.00826 -0.00008 -0.01274 -0.00209 -0.01481 -1.02308 D74 -0.97331 0.00005 -0.01003 -0.00219 -0.01229 -0.98559 D75 -3.07891 0.00010 -0.01149 -0.00273 -0.01426 -3.09317 D76 1.08492 -0.00004 -0.01500 -0.00185 -0.01678 1.06814 D77 1.11702 0.00008 -0.00400 -0.00303 -0.00707 1.10994 D78 -0.98858 0.00012 -0.00545 -0.00357 -0.00905 -0.99763 D79 -3.10794 -0.00001 -0.00897 -0.00269 -0.01157 -3.11951 D80 1.79490 0.00008 0.00828 0.00285 0.01099 1.80589 D81 1.76597 0.00007 0.00430 0.00169 0.00584 1.77181 D82 1.33437 0.00008 0.00792 0.00272 0.01048 1.34485 D83 -2.54515 0.00005 0.01754 0.00472 0.02223 -2.52292 D84 -1.91993 -0.00004 0.00568 0.00066 0.00615 -1.91378 D85 1.57059 0.00033 0.01514 0.00730 0.02226 1.59284 D86 2.48290 0.00008 0.01069 0.00368 0.01428 2.49718 D87 -1.20321 -0.00016 -0.02144 -0.00676 -0.02810 -1.23131 D88 -1.25876 -0.00007 -0.00141 -0.00160 -0.00297 -1.26173 D89 0.52515 -0.00002 0.00131 0.00029 0.00159 0.52674 D90 -0.52345 0.00001 -0.00191 -0.00049 -0.00237 -0.52582 D91 -1.63798 -0.00005 -0.00229 -0.00186 -0.00423 -1.64221 D92 -2.50404 -0.00007 -0.00404 -0.00187 -0.00599 -2.51003 D93 2.50388 0.00007 0.00468 0.00174 0.00652 2.51040 D94 1.63820 0.00005 0.00278 0.00172 0.00460 1.64280 D95 -2.43280 -0.00010 -0.00478 -0.00274 -0.00755 -2.44035 D96 -2.97216 -0.00005 -0.00477 -0.00321 -0.00800 -2.98016 D97 -1.88865 -0.00015 -0.00693 -0.00261 -0.00958 -1.89824 D98 2.43069 0.00010 0.00641 0.00275 0.00921 2.43990 D99 1.89133 0.00015 0.00642 0.00228 0.00875 1.90008 D100 2.97484 0.00004 0.00426 0.00288 0.00717 2.98201 D101 3.14113 0.00000 0.00029 -0.00012 0.00007 3.14120 D102 2.60177 0.00005 0.00030 -0.00059 -0.00038 2.60138 D103 -2.59791 -0.00005 -0.00186 0.00001 -0.00196 -2.59987 Item Value Threshold Converged? Maximum Force 0.000689 0.000450 NO RMS Force 0.000144 0.000300 YES Maximum Displacement 0.038826 0.001800 NO RMS Displacement 0.005952 0.001200 NO Predicted change in Energy=-4.838919D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.100239 0.326161 1.200173 2 1 0 1.190244 0.318175 1.176372 3 1 0 -0.271458 1.350893 1.175997 4 1 0 -0.255704 -0.177236 2.099023 5 6 0 -1.940947 -0.410686 0.013920 6 1 0 -2.284346 0.623791 0.048541 7 1 0 -2.299740 -0.896221 -0.892919 8 1 0 -2.281791 -0.951750 0.896260 9 6 0 0.086933 -1.843517 0.011821 10 1 0 -0.249247 -2.342021 -0.896716 11 1 0 1.176642 -1.822242 0.048182 12 1 0 -0.310729 -2.347903 0.892134 13 6 0 0.071027 0.287829 -1.263333 14 1 0 1.163927 0.296954 -1.237061 15 1 0 -0.289246 1.319775 -1.235957 16 6 0 -0.402686 -0.383070 -2.472395 17 7 0 -0.800072 -0.945616 -3.405283 18 7 0 -0.426433 -0.418794 -0.004453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090294 0.000000 3 H 1.090329 1.789715 0.000000 4 H 1.089971 1.785353 1.785329 0.000000 5 C 2.473172 3.418609 2.690869 2.691133 0.000000 6 H 2.664786 3.665812 2.418998 2.993577 1.090534 7 H 3.411033 4.235175 3.666587 3.694149 1.089419 8 H 2.720200 3.707587 3.069504 2.480230 1.089702 9 C 2.473835 2.691911 3.418772 2.692639 2.483004 10 H 3.411493 3.666944 4.234885 3.696051 2.724181 11 H 2.664838 2.419583 3.665752 2.993929 3.422429 12 H 2.722940 3.072732 3.709880 2.484231 2.679866 13 C 2.463977 2.684349 2.682859 3.410055 2.483412 14 H 2.659397 2.413670 2.998995 3.656456 3.421396 15 H 2.659642 3.001904 2.412221 3.655716 2.699037 16 C 3.774082 4.042607 4.041611 4.578410 2.923828 17 N 4.861914 5.152678 5.151846 5.584276 3.643994 18 N 1.511113 2.133334 2.132902 2.124172 1.514647 6 7 8 9 10 6 H 0.000000 7 H 1.788021 0.000000 8 H 1.789124 1.790130 0.000000 9 C 3.422268 2.722523 2.681107 0.000000 10 H 3.719029 2.508958 3.046121 1.089479 0.000000 11 H 4.238102 3.718657 3.665754 1.090522 1.787782 12 H 3.665757 3.041375 2.415439 1.089721 1.789917 13 C 2.716922 2.675765 3.425807 2.483729 2.674528 14 H 3.694615 3.679550 4.240672 2.702081 3.012821 15 H 2.472802 3.011710 3.698163 3.421240 3.677695 16 C 3.302958 2.521286 3.899009 2.923006 2.518690 17 N 4.073697 2.926332 4.549594 3.642748 2.923399 18 N 2.131110 2.127578 2.130183 1.514479 2.127518 11 12 13 14 15 11 H 0.000000 12 H 1.789091 0.000000 13 C 2.719348 3.426202 0.000000 14 H 2.478508 3.701804 1.093254 0.000000 15 H 3.697311 4.240412 1.093371 1.777042 0.000000 16 C 3.304361 3.897318 1.461623 2.107786 2.107446 17 N 4.074591 4.546830 2.620716 3.178437 3.177880 18 N 2.131263 2.130426 1.526945 2.135618 2.134958 16 17 18 16 C 0.000000 17 N 1.159593 0.000000 18 N 2.468315 3.461618 0.000000 Symmetry turned off by external request. Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4835218 1.7646453 1.7524141 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 316.2303972322 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 160 RedAO= T NBF= 160 NBsUse= 160 1.00D-06 NBFU= 160 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -306.393549708 A.U. after 11 cycles Convg = 0.3674D-08 -V/T = 2.0099 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000100162 -0.000161091 -0.000108542 2 1 0.000068355 -0.000008807 -0.000031022 3 1 -0.000038982 0.000058488 -0.000027739 4 1 0.000011590 -0.000004142 -0.000111163 5 6 0.000581668 -0.000457474 -0.000414447 6 1 -0.000047825 -0.000123703 0.000092851 7 1 -0.000983105 -0.000629835 0.000598256 8 1 0.000330733 0.000173971 0.000135196 9 6 -0.000602464 0.000330904 -0.000456319 10 1 -0.000248213 -0.001134775 0.000618153 11 1 -0.000085551 -0.000076085 0.000100633 12 1 0.000071788 0.000379699 0.000145796 13 6 0.000224175 0.000489262 -0.000836498 14 1 0.000178449 -0.000079333 0.000326189 15 1 -0.000074078 0.000124697 0.000334208 16 6 0.000282390 0.000416069 0.000812501 17 7 0.000233708 0.000338092 -0.000543242 18 7 0.000197525 0.000364063 -0.000634810 ------------------------------------------------------------------- Cartesian Forces: Max 0.001134775 RMS 0.000397224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000352298 RMS 0.000099873 Search for a local minimum. Step number 16 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 DE= -1.06D-04 DEPred=-4.84D-05 R= 2.19D+00 SS= 1.41D+00 RLast= 1.67D-01 DXNew= 2.4301D+00 5.0156D-01 Trust test= 2.19D+00 RLast= 1.67D-01 DXMaxT set to 1.44D+00 ITU= 1 1 1 1 1 1 -1 1 1 1 0 0 1 0 1 0 Eigenvalues --- 0.00254 0.00665 0.00897 0.00962 0.01308 Eigenvalues --- 0.01739 0.01824 0.01947 0.02222 0.02637 Eigenvalues --- 0.03052 0.03202 0.03380 0.03974 0.04006 Eigenvalues --- 0.04285 0.04415 0.04528 0.04970 0.05310 Eigenvalues --- 0.05571 0.06084 0.06579 0.07168 0.07318 Eigenvalues --- 0.07362 0.08053 0.08550 0.09337 0.15788 Eigenvalues --- 0.16000 0.16098 0.16669 0.18160 0.20453 Eigenvalues --- 0.22483 0.24117 0.24780 0.25885 0.29135 Eigenvalues --- 0.29843 0.33140 0.33162 0.33956 0.34312 Eigenvalues --- 0.34613 0.38151 0.92106 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-9.63407015D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.04425 -1.45133 0.13869 0.38931 -0.12093 Iteration 1 RMS(Cart)= 0.00546012 RMS(Int)= 0.00010453 Iteration 2 RMS(Cart)= 0.00005411 RMS(Int)= 0.00006294 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006294 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06036 0.00007 0.00038 -0.00038 0.00000 2.06036 R2 2.06042 0.00007 0.00038 -0.00039 0.00000 2.06042 R3 2.05975 -0.00009 -0.00080 0.00038 -0.00042 2.05932 R4 2.85559 -0.00030 0.00125 -0.00136 -0.00011 2.85548 R5 2.06081 0.00001 -0.00030 -0.00027 -0.00055 2.06026 R6 2.05870 0.00006 -0.00009 -0.00030 -0.00038 2.05833 R7 2.05924 -0.00008 -0.00092 0.00050 -0.00042 2.05882 R8 4.69297 -0.00010 0.00432 -0.00058 0.00377 4.69674 R9 5.10044 0.00003 0.00671 -0.00022 0.00649 5.10693 R10 5.52523 -0.00020 0.01443 0.00000 0.01450 5.53974 R11 2.86227 -0.00024 0.00081 -0.00129 -0.00040 2.86186 R12 5.13424 -0.00007 -0.00332 -0.00195 -0.00531 5.12893 R13 5.05646 0.00035 0.00530 0.00567 0.01082 5.06728 R14 4.76454 0.00027 0.01720 0.00687 0.02408 4.78862 R15 5.52997 0.00025 0.03559 0.01294 0.04859 5.57855 R16 2.05882 0.00005 -0.00014 -0.00029 -0.00042 2.05840 R17 2.06079 0.00001 -0.00032 -0.00027 -0.00057 2.06022 R18 2.05927 -0.00008 -0.00087 0.00046 -0.00041 2.05887 R19 4.69357 -0.00008 0.00495 -0.00051 0.00447 4.69803 R20 5.10619 0.00003 0.00661 -0.00053 0.00608 5.11227 R21 5.52368 -0.00020 0.01583 0.00048 0.01636 5.54004 R22 2.86195 -0.00023 0.00084 -0.00124 -0.00033 2.86162 R23 5.05412 0.00035 0.00677 0.00591 0.01255 5.06668 R24 4.75963 0.00027 0.01978 0.00762 0.02739 4.78702 R25 5.52442 0.00025 0.03747 0.01389 0.05142 5.57585 R26 5.13882 -0.00005 -0.00272 -0.00193 -0.00468 5.13414 R27 2.06595 0.00009 0.00077 -0.00035 0.00044 2.06639 R28 2.06617 0.00006 0.00077 -0.00034 0.00043 2.06660 R29 2.76207 -0.00018 0.00184 -0.00041 0.00135 2.76341 R30 2.88551 -0.00010 -0.00041 -0.00108 -0.00147 2.88404 R31 4.03573 -0.00007 -0.00286 -0.00071 -0.00360 4.03213 R32 4.03449 -0.00007 -0.00321 -0.00065 -0.00389 4.03060 R33 2.19131 0.00005 0.00024 -0.00018 -0.00001 2.19131 R34 4.66444 -0.00029 0.00845 -0.00107 0.00743 4.67187 A1 1.92539 0.00003 -0.00037 0.00032 -0.00005 1.92534 A2 1.91888 0.00005 0.00071 -0.00006 0.00066 1.91953 A3 1.90438 -0.00002 0.00027 -0.00027 0.00001 1.90438 A4 1.91879 0.00005 0.00070 -0.00008 0.00062 1.91942 A5 1.90375 -0.00003 0.00024 -0.00026 -0.00002 1.90373 A6 1.89220 -0.00008 -0.00158 0.00035 -0.00124 1.89096 A7 1.92356 -0.00003 0.00187 -0.00055 0.00147 1.92503 A8 1.92496 -0.00001 0.00287 -0.00082 0.00203 1.92699 A9 1.15843 0.00000 -0.00347 -0.00066 -0.00411 1.15432 A10 1.75555 0.00001 -0.00783 -0.00213 -0.00997 1.74558 A11 1.89687 -0.00002 -0.00102 0.00077 -0.00033 1.89654 A12 1.92805 -0.00014 0.00012 0.00069 0.00072 1.92876 A13 1.67279 0.00020 0.00578 0.00368 0.00942 1.68221 A14 1.89318 0.00020 -0.00385 0.00146 -0.00249 1.89070 A15 2.51412 -0.00002 -0.00133 -0.00174 -0.00300 2.51112 A16 2.60176 0.00000 0.00482 0.00278 0.00757 2.60934 A17 1.89644 0.00002 -0.00015 -0.00152 -0.00156 1.89489 A18 0.76439 0.00001 -0.00048 -0.00036 -0.00085 0.76354 A19 2.15723 -0.00029 -0.00401 -0.00475 -0.00882 2.14841 A20 0.96983 -0.00008 -0.00404 -0.00205 -0.00613 0.96370 A21 1.92311 -0.00002 0.00220 -0.00056 0.00181 1.92492 A22 1.92760 -0.00014 -0.00006 0.00074 0.00059 1.92819 A23 1.67098 0.00020 0.00591 0.00372 0.00960 1.68058 A24 1.89324 0.00019 -0.00374 0.00148 -0.00236 1.89089 A25 1.92489 -0.00001 0.00281 -0.00085 0.00194 1.92683 A26 1.16111 -0.00001 -0.00345 -0.00070 -0.00415 1.15696 A27 1.75786 0.00001 -0.00771 -0.00207 -0.00979 1.74806 A28 1.89729 -0.00003 -0.00103 0.00082 -0.00030 1.89699 A29 2.51426 -0.00003 -0.00168 -0.00181 -0.00342 2.51084 A30 2.59963 0.00000 0.00474 0.00275 0.00745 2.60709 A31 1.89696 0.00001 -0.00035 -0.00161 -0.00183 1.89513 A32 0.76434 0.00001 -0.00083 -0.00037 -0.00121 0.76313 A33 2.15936 -0.00028 -0.00468 -0.00496 -0.00970 2.14966 A34 0.97067 -0.00009 -0.00439 -0.00219 -0.00660 0.96406 A35 1.04693 -0.00015 -0.00229 -0.00064 -0.00293 1.04401 A36 1.11064 -0.00012 -0.00554 -0.00162 -0.00720 1.10344 A37 1.43346 -0.00014 -0.00128 -0.00015 -0.00144 1.43202 A38 2.49791 -0.00011 -0.00330 -0.00006 -0.00341 2.49450 A39 0.67576 -0.00001 0.00030 -0.00046 -0.00012 0.67564 A40 1.43414 -0.00014 -0.00128 -0.00016 -0.00144 1.43269 A41 1.52236 -0.00011 -0.00551 -0.00159 -0.00715 1.51521 A42 1.78805 -0.00013 0.00062 0.00075 0.00136 1.78940 A43 2.59444 -0.00007 -0.00221 0.00169 -0.00054 2.59390 A44 1.14345 0.00004 0.00100 0.00011 0.00113 1.14458 A45 1.74691 0.00000 0.00062 -0.00087 -0.00022 1.74669 A46 0.89785 -0.00007 0.00061 0.00044 0.00107 0.89891 A47 1.10948 -0.00012 -0.00526 -0.00157 -0.00687 1.10262 A48 0.97618 -0.00010 -0.00833 -0.00217 -0.01060 0.96558 A49 1.52088 -0.00011 -0.00529 -0.00154 -0.00688 1.51399 A50 2.65965 -0.00008 -0.00349 -0.00161 -0.00527 2.65438 A51 1.69334 0.00004 0.00634 0.00071 0.00706 1.70040 A52 0.91781 -0.00006 -0.00315 -0.00139 -0.00453 0.91328 A53 2.49671 -0.00009 -0.00374 -0.00004 -0.00383 2.49288 A54 0.67548 -0.00001 0.00023 -0.00047 -0.00020 0.67528 A55 1.69575 0.00003 0.00566 0.00047 0.00614 1.70188 A56 2.65764 -0.00006 -0.00310 -0.00143 -0.00472 2.65293 A57 0.91844 -0.00007 -0.00352 -0.00144 -0.00495 0.91348 A58 1.14664 0.00003 0.00071 -0.00008 0.00063 1.14727 A59 2.59490 -0.00007 -0.00338 0.00154 -0.00186 2.59304 A60 1.74625 0.00000 0.00107 -0.00063 0.00046 1.74671 A61 0.89663 -0.00007 0.00044 0.00047 0.00091 0.89754 A62 1.89750 0.00000 -0.00551 0.00098 -0.00465 1.89285 A63 1.92592 0.00004 0.00217 -0.00084 0.00134 1.92726 A64 1.92532 0.00005 0.00299 -0.00090 0.00212 1.92744 A65 0.87721 -0.00010 -0.00352 -0.00067 -0.00417 0.87304 A66 1.03877 -0.00007 -0.00755 -0.00147 -0.00902 1.02975 A67 2.09351 0.00003 0.00976 0.00387 0.01361 2.10712 A68 1.03785 -0.00007 -0.00738 -0.00144 -0.00883 1.02902 A69 1.04215 -0.00009 -0.01213 -0.00278 -0.01494 1.02721 A70 0.88078 0.00002 -0.00372 -0.00046 -0.00418 0.87660 A71 2.09295 0.00003 0.00944 0.00399 0.01343 2.10637 A72 0.88127 0.00002 -0.00396 -0.00051 -0.00448 0.87680 A73 2.48825 0.00004 0.01017 0.00433 0.01450 2.50276 A74 0.88655 -0.00006 -0.01256 -0.00316 -0.01574 0.87082 A75 1.91367 0.00002 0.00018 -0.00003 0.00021 1.91388 A76 1.91459 0.00001 0.00009 -0.00003 0.00012 1.91471 A77 1.89182 -0.00007 -0.00175 -0.00093 -0.00269 1.88914 A78 1.60614 -0.00009 -0.00366 -0.00044 -0.00414 1.60200 A79 1.60679 -0.00009 -0.00431 -0.00057 -0.00491 1.60188 A80 2.47603 -0.00006 -0.00369 -0.00091 -0.00465 2.47138 A81 1.92181 -0.00018 -0.00365 -0.00066 -0.00438 1.91743 A82 2.41859 0.00015 0.00336 0.00078 0.00410 2.42269 A83 2.41960 0.00014 0.00380 0.00077 0.00453 2.42413 A84 0.85833 0.00005 -0.00077 0.00032 -0.00049 0.85785 A85 0.94086 0.00004 0.00031 -0.00024 0.00005 0.94091 A86 0.94080 0.00004 0.00063 -0.00026 0.00035 0.94114 A87 3.08338 -0.00002 -0.00059 -0.00148 -0.00208 3.08131 A88 3.59858 0.00006 0.00585 0.00446 0.01019 3.60877 A89 3.11736 0.00005 0.00437 0.00264 0.00694 3.12429 A90 2.62158 -0.00004 -0.00779 -0.00420 -0.01193 2.60966 A91 2.98161 0.00005 -0.00328 0.00034 -0.00297 2.97864 A92 3.10376 0.00006 0.00740 0.00397 0.01148 3.11524 D1 -3.13797 -0.00010 -0.00171 -0.00032 -0.00204 -3.14002 D2 1.03272 0.00010 0.00262 0.00052 0.00316 1.03588 D3 -1.05321 0.00000 0.00026 0.00009 0.00035 -1.05286 D4 -0.62424 0.00002 -0.00002 0.00030 0.00027 -0.62397 D5 -1.48316 -0.00002 0.00090 -0.00001 0.00089 -1.48226 D6 -1.05283 0.00000 -0.00003 -0.00009 -0.00011 -1.05294 D7 -1.03355 -0.00010 -0.00185 -0.00026 -0.00212 -1.03567 D8 3.13714 0.00010 0.00248 0.00058 0.00308 3.14022 D9 1.05122 0.00000 0.00013 0.00015 0.00027 1.05149 D10 1.48018 0.00003 -0.00016 0.00036 0.00019 1.48038 D11 0.62127 -0.00002 0.00076 0.00005 0.00082 0.62209 D12 1.05160 0.00000 -0.00016 -0.00003 -0.00019 1.05141 D13 1.05560 -0.00010 -0.00179 -0.00031 -0.00211 1.05349 D14 -1.05689 0.00010 0.00254 0.00054 0.00309 -1.05380 D15 3.14036 0.00000 0.00018 0.00011 0.00028 3.14064 D16 -2.71385 0.00003 -0.00011 0.00032 0.00020 -2.71365 D17 2.71042 -0.00002 0.00081 0.00001 0.00083 2.71125 D18 3.14074 0.00000 -0.00011 -0.00007 -0.00018 3.14057 D19 1.58800 0.00012 -0.01718 -0.00342 -0.02049 1.56751 D20 -2.56356 -0.00002 -0.01223 -0.00437 -0.01645 -2.58000 D21 0.41961 0.00005 -0.01544 -0.00405 -0.01939 0.40021 D22 -0.48672 0.00004 -0.01470 -0.00492 -0.01944 -0.50616 D23 0.54453 0.00002 0.00802 0.00739 0.01538 0.55992 D24 1.01581 0.00003 0.00886 0.00724 0.01611 1.03192 D25 0.39051 0.00001 0.01025 0.00844 0.01868 0.40919 D26 -0.11176 0.00006 0.00283 0.00899 0.01184 -0.09992 D27 2.52611 0.00005 0.00475 0.00240 0.00716 2.53327 D28 2.94200 0.00012 0.00727 0.00343 0.01072 2.95271 D29 -1.91337 0.00003 0.00935 0.00483 0.01425 -1.89912 D30 -0.55718 0.00013 0.01027 0.00792 0.01820 -0.53898 D31 -0.14129 0.00019 0.01279 0.00895 0.02176 -0.11954 D32 1.28653 0.00011 0.01487 0.01035 0.02529 1.31182 D33 1.85642 0.00006 -0.00191 0.00033 -0.00157 1.85485 D34 2.27230 0.00013 0.00061 0.00136 0.00199 2.27429 D35 -2.58306 0.00004 0.00269 0.00277 0.00552 -2.57754 D36 0.98816 -0.00003 0.00697 0.00257 0.00953 0.99769 D37 3.09629 -0.00011 0.00489 0.00210 0.00705 3.10334 D38 -1.06205 -0.00003 0.00994 0.00264 0.01264 -1.04941 D39 3.07964 0.00004 0.00639 0.00320 0.00966 3.08931 D40 -1.09542 -0.00005 0.00431 0.00273 0.00719 -1.08823 D41 1.02943 0.00003 0.00936 0.00327 0.01277 1.04221 D42 -1.10691 -0.00001 0.00418 0.00400 0.00818 -1.09873 D43 1.00122 -0.00010 0.00210 0.00353 0.00570 1.00692 D44 3.12607 -0.00002 0.00715 0.00407 0.01129 3.13736 D45 2.52113 0.00000 -0.01276 -0.00461 -0.01739 2.50373 D46 -1.80489 -0.00006 -0.00737 -0.00202 -0.00936 -1.81424 D47 -1.34299 -0.00005 -0.00744 -0.00238 -0.00976 -1.35276 D48 -1.77171 -0.00006 -0.00454 -0.00091 -0.00539 -1.77710 D49 -1.59564 -0.00015 -0.01643 -0.00128 -0.01757 -1.61321 D50 1.91393 0.00002 -0.00099 -0.00230 -0.00318 1.91074 D51 -2.49640 -0.00004 -0.00851 -0.00220 -0.01074 -2.50715 D52 1.23339 0.00004 0.01779 0.00538 0.02301 1.25641 D53 1.26208 0.00007 0.00291 0.00099 0.00386 1.26594 D54 -1.59129 -0.00011 0.01750 0.00323 0.02060 -1.57069 D55 2.56095 0.00001 0.01253 0.00417 0.01655 2.57749 D56 -0.42067 -0.00004 0.01581 0.00384 0.01952 -0.40115 D57 0.48371 -0.00004 0.01528 0.00479 0.01987 0.50358 D58 -0.53852 -0.00002 -0.00880 -0.00770 -0.01647 -0.55499 D59 -0.38524 -0.00001 -0.01091 -0.00870 -0.01959 -0.40483 D60 -1.00990 -0.00004 -0.00971 -0.00755 -0.01726 -1.02716 D61 0.11220 -0.00004 -0.00122 -0.00875 -0.01002 0.10218 D62 -2.52507 -0.00004 -0.00485 -0.00247 -0.00733 -2.53240 D63 -2.94161 -0.00011 -0.00733 -0.00351 -0.01086 -2.95247 D64 1.91325 -0.00002 -0.01009 -0.00465 -0.01480 1.89845 D65 0.56204 -0.00013 -0.01157 -0.00835 -0.01992 0.54212 D66 0.14550 -0.00021 -0.01404 -0.00939 -0.02345 0.12205 D67 -1.28282 -0.00012 -0.01681 -0.01053 -0.02739 -1.31021 D68 -1.85407 -0.00006 0.00104 -0.00062 0.00041 -1.85365 D69 -2.27061 -0.00013 -0.00144 -0.00166 -0.00311 -2.27372 D70 2.58425 -0.00004 -0.00420 -0.00280 -0.00705 2.57720 D71 -3.07681 -0.00004 -0.00716 -0.00336 -0.01061 -3.08742 D72 1.09880 0.00005 -0.00514 -0.00289 -0.00818 1.09062 D73 -1.02308 -0.00004 -0.01098 -0.00367 -0.01482 -1.03790 D74 -0.98559 0.00003 -0.00729 -0.00270 -0.00998 -0.99558 D75 -3.09317 0.00012 -0.00526 -0.00223 -0.00755 -3.10072 D76 1.06814 0.00003 -0.01111 -0.00301 -0.01419 1.05395 D77 1.10994 0.00001 -0.00469 -0.00419 -0.00889 1.10105 D78 -0.99763 0.00010 -0.00267 -0.00372 -0.00646 -1.00409 D79 -3.11951 0.00001 -0.00851 -0.00449 -0.01310 -3.13260 D80 1.80589 0.00007 0.00722 0.00170 0.00890 1.81479 D81 1.77181 0.00006 0.00452 0.00065 0.00512 1.77693 D82 1.34485 0.00004 0.00700 0.00202 0.00896 1.35381 D83 -2.52292 0.00000 0.01309 0.00442 0.01754 -2.50538 D84 -1.91378 -0.00002 0.00204 0.00215 0.00409 -1.90969 D85 1.59284 0.00016 0.01941 0.00147 0.02074 1.61359 D86 2.49718 0.00004 0.00870 0.00192 0.01066 2.50784 D87 -1.23131 -0.00004 -0.01814 -0.00530 -0.02329 -1.25459 D88 -1.26173 -0.00007 -0.00271 -0.00111 -0.00379 -1.26552 D89 0.52674 -0.00004 0.00044 -0.00070 -0.00025 0.52650 D90 -0.52582 0.00004 -0.00105 0.00059 -0.00047 -0.52629 D91 -1.64221 0.00000 -0.00233 -0.00087 -0.00323 -1.64544 D92 -2.51003 -0.00003 -0.00375 -0.00068 -0.00450 -2.51453 D93 2.51040 0.00003 0.00400 0.00073 0.00481 2.51521 D94 1.64280 0.00000 0.00245 0.00093 0.00341 1.64621 D95 -2.44035 -0.00009 -0.00584 -0.00156 -0.00744 -2.44779 D96 -2.98016 -0.00010 -0.00579 -0.00218 -0.00799 -2.98816 D97 -1.89824 -0.00007 -0.00723 -0.00154 -0.00881 -1.90704 D98 2.43990 0.00008 0.00666 0.00185 0.00855 2.44845 D99 1.90008 0.00007 0.00671 0.00123 0.00799 1.90808 D100 2.98201 0.00009 0.00528 0.00187 0.00718 2.98919 D101 3.14120 0.00000 -0.00040 0.00029 -0.00010 3.14110 D102 2.60138 -0.00001 -0.00036 -0.00033 -0.00065 2.60073 D103 -2.59987 0.00002 -0.00179 0.00032 -0.00147 -2.60134 Item Value Threshold Converged? Maximum Force 0.000352 0.000450 YES RMS Force 0.000100 0.000300 YES Maximum Displacement 0.032875 0.001800 NO RMS Displacement 0.005469 0.001200 NO Predicted change in Energy=-3.065519D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.100942 0.327256 1.197378 2 1 0 1.190919 0.319707 1.172062 3 1 0 -0.271184 1.351800 1.171990 4 1 0 -0.254143 -0.175593 2.096603 5 6 0 -1.941346 -0.415034 0.016505 6 1 0 -2.286624 0.618798 0.041096 7 1 0 -2.298442 -0.911291 -0.884945 8 1 0 -2.277272 -0.948996 0.904764 9 6 0 0.083173 -1.845472 0.014848 10 1 0 -0.264193 -2.346581 -0.887764 11 1 0 1.172909 -1.826151 0.040969 12 1 0 -0.309204 -2.342214 0.901590 13 6 0 0.070414 0.287028 -1.263014 14 1 0 1.163440 0.297925 -1.233147 15 1 0 -0.287047 1.320058 -1.230934 16 6 0 -0.400298 -0.378631 -2.476997 17 7 0 -0.788355 -0.928220 -3.421459 18 7 0 -0.427076 -0.419867 -0.005241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090297 0.000000 3 H 1.090328 1.789682 0.000000 4 H 1.089747 1.785581 1.785534 0.000000 5 C 2.473135 3.418514 2.691893 2.689014 0.000000 6 H 2.668793 3.669038 2.424502 2.997857 1.090244 7 H 3.409855 4.233471 3.669106 3.689179 1.089220 8 H 2.714838 3.702621 3.064223 2.472183 1.089480 9 C 2.473750 2.693371 3.418640 2.689978 2.478877 10 H 3.410358 3.670058 4.233280 3.690493 2.713193 11 H 2.668999 2.425779 3.669331 2.997741 3.419128 12 H 2.716943 3.067466 3.704093 2.474942 2.676058 13 C 2.460910 2.680708 2.679491 3.406814 2.485405 14 H 2.652775 2.405465 2.992237 3.649794 3.421934 15 H 2.651960 2.993239 2.403186 3.648364 2.702472 16 C 3.774990 4.041693 4.040565 4.580437 2.931502 17 N 4.868339 5.155122 5.154195 5.594716 3.662287 18 N 1.511055 2.133289 2.132833 2.123046 1.514433 6 7 8 9 10 6 H 0.000000 7 H 1.788538 0.000000 8 H 1.789969 1.790232 0.000000 9 C 3.418955 2.711901 2.677185 0.000000 10 H 3.707625 2.489625 3.036262 1.089257 0.000000 11 H 4.236289 3.707366 3.663236 1.090221 1.788478 12 H 3.663090 3.032542 2.411298 1.089506 1.789925 13 C 2.714112 2.681489 3.426171 2.486092 2.681170 14 H 3.691828 3.683486 4.238393 2.705295 3.025035 15 H 2.471464 3.023960 3.697406 3.421932 3.682734 16 C 3.300588 2.534030 3.909560 2.931665 2.533183 17 N 4.077667 2.952042 4.575316 3.661847 2.950611 18 N 2.130467 2.125414 2.128688 1.514302 2.125466 11 12 13 14 15 11 H 0.000000 12 H 1.789874 0.000000 13 C 2.716872 3.426738 0.000000 14 H 2.476926 3.700827 1.093488 0.000000 15 H 3.694298 4.237969 1.093599 1.774449 0.000000 16 C 3.303097 3.908811 1.462336 2.109541 2.109749 17 N 4.079368 4.573589 2.621678 3.178308 3.178751 18 N 2.130663 2.128768 1.526169 2.133711 2.132902 16 17 18 16 C 0.000000 17 N 1.159589 0.000000 18 N 2.472245 3.472678 0.000000 Symmetry turned off by external request. Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4847389 1.7593953 1.7450786 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 316.0847521189 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 160 RedAO= T NBF= 160 NBsUse= 160 1.00D-06 NBFU= 160 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -306.393625100 A.U. after 11 cycles Convg = 0.3821D-08 -V/T = 2.0099 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000179642 -0.000272734 -0.000099321 2 1 0.000067110 -0.000032134 0.000017897 3 1 -0.000058384 0.000050519 0.000021929 4 1 0.000060089 0.000069194 0.000108900 5 6 0.001076311 -0.000231596 -0.000786737 6 1 -0.000300219 -0.000028399 0.000149388 7 1 -0.001287137 -0.000527283 0.000452050 8 1 0.000094105 0.000187862 0.000187694 9 6 -0.000585200 0.000906882 -0.000803369 10 1 -0.000037663 -0.001375278 0.000446506 11 1 0.000093164 -0.000285029 0.000135452 12 1 0.000168763 0.000150481 0.000190677 13 6 0.000360335 0.000604545 -0.000850448 14 1 0.000071589 -0.000405416 0.000014504 15 1 -0.000364673 -0.000096642 -0.000033755 16 6 0.000637752 0.000914384 0.001293098 17 7 0.000057501 0.000109917 -0.000284352 18 7 0.000126197 0.000260726 -0.000160111 ------------------------------------------------------------------- Cartesian Forces: Max 0.001375278 RMS 0.000491832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000569164 RMS 0.000105948 Search for a local minimum. Step number 17 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 DE= -7.54D-05 DEPred=-3.07D-05 R= 2.46D+00 SS= 1.41D+00 RLast= 1.58D-01 DXNew= 2.4301D+00 4.7445D-01 Trust test= 2.46D+00 RLast= 1.58D-01 DXMaxT set to 1.44D+00 ITU= 1 1 1 1 1 1 1 -1 1 1 1 0 0 1 0 1 0 Eigenvalues --- 0.00168 0.00664 0.00775 0.00918 0.01294 Eigenvalues --- 0.01451 0.01826 0.01944 0.02224 0.02680 Eigenvalues --- 0.03039 0.03209 0.03383 0.03977 0.04011 Eigenvalues --- 0.04284 0.04415 0.04544 0.04980 0.05339 Eigenvalues --- 0.05636 0.06077 0.06406 0.06945 0.07335 Eigenvalues --- 0.07752 0.07991 0.08470 0.08606 0.15279 Eigenvalues --- 0.16000 0.16073 0.16528 0.18124 0.20984 Eigenvalues --- 0.22425 0.24043 0.24783 0.27462 0.29170 Eigenvalues --- 0.30082 0.33137 0.33161 0.33972 0.34312 Eigenvalues --- 0.34783 0.38690 0.91850 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-9.52888997D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.19649 -2.98223 -0.05947 1.25232 -0.40711 Iteration 1 RMS(Cart)= 0.00704568 RMS(Int)= 0.00017747 Iteration 2 RMS(Cart)= 0.00010626 RMS(Int)= 0.00007063 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007063 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06036 0.00007 0.00005 0.00014 0.00019 2.06055 R2 2.06042 0.00007 0.00004 0.00015 0.00019 2.06061 R3 2.05932 0.00004 0.00030 -0.00061 -0.00031 2.05902 R4 2.85548 -0.00009 -0.00147 0.00142 -0.00005 2.85543 R5 2.06026 0.00007 0.00025 -0.00033 -0.00010 2.06016 R6 2.05833 0.00012 0.00055 -0.00019 0.00041 2.05874 R7 2.05882 0.00003 0.00027 -0.00052 -0.00024 2.05858 R8 4.69674 -0.00007 0.00951 -0.00018 0.00936 4.70609 R9 5.10693 -0.00009 0.01114 -0.00111 0.01002 5.11695 R10 5.53974 -0.00028 0.01326 0.00243 0.01570 5.55544 R11 2.86186 -0.00017 -0.00106 0.00057 -0.00040 2.86147 R12 5.12893 0.00006 0.00369 0.00028 0.00397 5.13290 R13 5.06728 0.00040 0.02736 0.00590 0.03329 5.10057 R14 4.78862 0.00035 0.03658 0.00898 0.04551 4.83413 R15 5.57855 0.00016 0.05359 0.01020 0.06380 5.64235 R16 2.05840 0.00011 0.00038 -0.00009 0.00035 2.05875 R17 2.06022 0.00008 0.00024 -0.00031 -0.00009 2.06013 R18 2.05887 0.00003 0.00025 -0.00049 -0.00024 2.05863 R19 4.69803 -0.00006 0.01019 -0.00037 0.00985 4.70788 R20 5.11227 -0.00009 0.01038 -0.00171 0.00868 5.12094 R21 5.54004 -0.00027 0.01496 0.00269 0.01768 5.55773 R22 2.86162 -0.00015 -0.00079 0.00055 -0.00016 2.86146 R23 5.06668 0.00039 0.02883 0.00582 0.03470 5.10138 R24 4.78702 0.00034 0.03952 0.00932 0.04881 4.83583 R25 5.57585 0.00016 0.05649 0.01064 0.06710 5.64294 R26 5.13414 0.00007 0.00438 -0.00008 0.00430 5.13844 R27 2.06639 0.00000 0.00084 -0.00031 0.00046 2.06685 R28 2.06660 -0.00003 0.00046 -0.00003 0.00036 2.06697 R29 2.76341 -0.00057 -0.00371 0.00092 -0.00286 2.76055 R30 2.88404 0.00006 0.00051 -0.00024 0.00026 2.88430 R31 4.03213 0.00000 -0.00223 -0.00084 -0.00310 4.02903 R32 4.03060 0.00000 -0.00253 -0.00052 -0.00307 4.02753 R33 2.19131 0.00015 0.00057 -0.00043 0.00002 2.19133 R34 4.67187 -0.00037 0.00021 0.00255 0.00277 4.67464 A1 1.92534 0.00002 0.00072 -0.00085 -0.00013 1.92521 A2 1.91953 -0.00008 0.00015 -0.00063 -0.00048 1.91906 A3 1.90438 -0.00003 -0.00103 0.00115 0.00012 1.90450 A4 1.91942 -0.00008 0.00020 -0.00071 -0.00052 1.91890 A5 1.90373 -0.00003 -0.00108 0.00119 0.00011 1.90383 A6 1.89096 0.00020 0.00102 -0.00010 0.00092 1.89188 A7 1.92503 -0.00007 0.00069 -0.00016 0.00057 1.92561 A8 1.92699 -0.00008 -0.00119 -0.00095 -0.00223 1.92476 A9 1.15432 0.00005 -0.00175 0.00022 -0.00158 1.15274 A10 1.74558 0.00001 -0.00800 -0.00117 -0.00918 1.73640 A11 1.89654 0.00005 0.00072 0.00143 0.00216 1.89870 A12 1.92876 -0.00017 0.00095 -0.00151 -0.00059 1.92817 A13 1.68221 0.00017 0.01360 0.00371 0.01738 1.69960 A14 1.89070 0.00024 0.00229 0.00181 0.00408 1.89477 A15 2.51112 0.00006 -0.00596 -0.00042 -0.00639 2.50473 A16 2.60934 0.00007 0.00855 0.00208 0.01046 2.61979 A17 1.89489 0.00004 -0.00352 -0.00053 -0.00390 1.89098 A18 0.76354 -0.00008 -0.00195 -0.00026 -0.00221 0.76133 A19 2.14841 -0.00035 -0.01674 -0.00423 -0.02079 2.12761 A20 0.96370 -0.00014 -0.00906 -0.00155 -0.01054 0.95316 A21 1.92492 -0.00006 0.00104 -0.00026 0.00083 1.92574 A22 1.92819 -0.00017 0.00107 -0.00155 -0.00052 1.92767 A23 1.68058 0.00017 0.01373 0.00372 0.01753 1.69811 A24 1.89089 0.00023 0.00234 0.00185 0.00418 1.89506 A25 1.92683 -0.00007 -0.00142 -0.00089 -0.00240 1.92443 A26 1.15696 0.00004 -0.00188 0.00013 -0.00180 1.15516 A27 1.74806 0.00001 -0.00779 -0.00116 -0.00894 1.73912 A28 1.89699 0.00004 0.00077 0.00144 0.00222 1.89920 A29 2.51084 0.00005 -0.00644 -0.00032 -0.00677 2.50407 A30 2.60709 0.00006 0.00852 0.00202 0.01034 2.61743 A31 1.89513 0.00003 -0.00387 -0.00049 -0.00422 1.89091 A32 0.76313 -0.00008 -0.00221 -0.00021 -0.00243 0.76070 A33 2.14966 -0.00035 -0.01753 -0.00434 -0.02165 2.12801 A34 0.96406 -0.00014 -0.00951 -0.00160 -0.01103 0.95303 A35 1.04401 -0.00006 -0.00563 0.00050 -0.00515 1.03886 A36 1.10344 -0.00003 -0.00936 -0.00047 -0.00986 1.09357 A37 1.43202 -0.00005 -0.00478 0.00074 -0.00406 1.42796 A38 2.49450 -0.00007 -0.00551 -0.00004 -0.00552 2.48898 A39 0.67564 -0.00001 -0.00176 -0.00054 -0.00229 0.67335 A40 1.43269 -0.00005 -0.00477 0.00070 -0.00410 1.42860 A41 1.51521 -0.00002 -0.00991 -0.00063 -0.01057 1.50464 A42 1.78940 -0.00005 -0.00255 0.00130 -0.00130 1.78810 A43 2.59390 -0.00002 -0.00051 0.00107 0.00056 2.59447 A44 1.14458 -0.00002 0.00156 -0.00039 0.00111 1.14569 A45 1.74669 0.00003 -0.00133 -0.00034 -0.00164 1.74505 A46 0.89891 -0.00003 -0.00093 0.00069 -0.00024 0.89867 A47 1.10262 -0.00003 -0.00906 -0.00048 -0.00957 1.09305 A48 0.96558 0.00001 -0.01141 -0.00097 -0.01243 0.95315 A49 1.51399 -0.00002 -0.00967 -0.00060 -0.01031 1.50368 A50 2.65438 -0.00005 -0.00802 -0.00108 -0.00917 2.64521 A51 1.70040 -0.00004 0.00539 0.00009 0.00548 1.70588 A52 0.91328 -0.00002 -0.00688 -0.00069 -0.00757 0.90570 A53 2.49288 -0.00005 -0.00570 0.00008 -0.00557 2.48731 A54 0.67528 -0.00001 -0.00185 -0.00051 -0.00234 0.67294 A55 1.70188 -0.00005 0.00425 -0.00006 0.00418 1.70607 A56 2.65293 -0.00004 -0.00726 -0.00091 -0.00822 2.64471 A57 0.91348 -0.00002 -0.00724 -0.00063 -0.00787 0.90561 A58 1.14727 -0.00003 0.00079 -0.00060 0.00014 1.14741 A59 2.59304 -0.00001 -0.00173 0.00112 -0.00059 2.59245 A60 1.74671 0.00003 -0.00071 -0.00007 -0.00073 1.74598 A61 0.89754 -0.00002 -0.00102 0.00080 -0.00023 0.89731 A62 1.89285 0.00008 -0.00063 0.00079 0.00018 1.89303 A63 1.92726 -0.00002 0.00119 -0.00062 0.00059 1.92785 A64 1.92744 -0.00003 0.00195 -0.00092 0.00105 1.92848 A65 0.87304 -0.00002 -0.00495 -0.00008 -0.00507 0.86797 A66 1.02975 0.00002 -0.00906 -0.00083 -0.00997 1.01978 A67 2.10712 -0.00006 0.01064 0.00121 0.01182 2.11894 A68 1.02902 0.00003 -0.00888 -0.00085 -0.00981 1.01921 A69 1.02721 0.00001 -0.01484 -0.00189 -0.01683 1.01038 A70 0.87660 0.00006 -0.00316 -0.00050 -0.00373 0.87287 A71 2.10637 -0.00006 0.01059 0.00129 0.01185 2.11823 A72 0.87680 0.00006 -0.00342 -0.00051 -0.00401 0.87279 A73 2.50276 -0.00007 0.01158 0.00119 0.01276 2.51552 A74 0.87082 0.00005 -0.01384 -0.00152 -0.01559 0.85523 A75 1.91388 -0.00001 -0.00035 -0.00021 -0.00053 1.91335 A76 1.91471 -0.00001 -0.00061 -0.00011 -0.00070 1.91401 A77 1.88914 0.00003 -0.00410 0.00046 -0.00368 1.88546 A78 1.60200 0.00004 -0.00458 0.00054 -0.00406 1.59794 A79 1.60188 0.00005 -0.00521 0.00045 -0.00478 1.59710 A80 2.47138 -0.00006 -0.00552 -0.00001 -0.00556 2.46582 A81 1.91743 -0.00004 -0.00702 0.00051 -0.00667 1.91076 A82 2.42269 0.00002 0.00693 -0.00018 0.00676 2.42945 A83 2.42413 0.00001 0.00711 -0.00028 0.00685 2.43098 A84 0.85785 0.00002 0.00060 0.00034 0.00094 0.85879 A85 0.94091 -0.00008 -0.00013 -0.00038 -0.00051 0.94040 A86 0.94114 -0.00009 0.00008 -0.00046 -0.00038 0.94077 A87 3.08131 -0.00003 -0.00294 -0.00073 -0.00381 3.07750 A88 3.60877 0.00000 0.01480 0.00218 0.01701 3.62578 A89 3.12429 0.00000 0.00671 0.00021 0.00682 3.13111 A90 2.60966 0.00007 -0.01572 -0.00181 -0.01741 2.59225 A91 2.97864 0.00014 -0.00252 0.00088 -0.00139 2.97725 A92 3.11524 -0.00001 0.01095 0.00042 0.01143 3.12666 D1 -3.14002 -0.00003 -0.00386 0.00014 -0.00374 3.13943 D2 1.03588 0.00003 0.00553 -0.00030 0.00525 1.04113 D3 -1.05286 0.00000 0.00074 -0.00004 0.00069 -1.05217 D4 -0.62397 0.00002 0.00124 0.00015 0.00139 -0.62258 D5 -1.48226 -0.00001 0.00077 -0.00020 0.00057 -1.48169 D6 -1.05294 0.00000 0.00042 -0.00027 0.00015 -1.05279 D7 -1.03567 -0.00003 -0.00426 0.00051 -0.00376 -1.03943 D8 3.14022 0.00003 0.00513 0.00008 0.00523 -3.13773 D9 1.05149 0.00000 0.00034 0.00033 0.00067 1.05216 D10 1.48038 0.00001 0.00084 0.00053 0.00137 1.48175 D11 0.62209 -0.00001 0.00037 0.00018 0.00055 0.62263 D12 1.05141 0.00000 0.00002 0.00011 0.00012 1.05154 D13 1.05349 -0.00003 -0.00404 0.00028 -0.00377 1.04972 D14 -1.05380 0.00003 0.00534 -0.00015 0.00521 -1.04859 D15 3.14064 0.00000 0.00055 0.00010 0.00066 3.14130 D16 -2.71365 0.00001 0.00105 0.00030 0.00135 -2.71230 D17 2.71125 -0.00001 0.00059 -0.00005 0.00053 2.71177 D18 3.14057 0.00000 0.00023 -0.00012 0.00011 3.14068 D19 1.56751 0.00020 -0.01347 -0.00152 -0.01486 1.55265 D20 -2.58000 -0.00006 -0.01381 -0.00384 -0.01768 -2.59769 D21 0.40021 0.00009 -0.01640 -0.00308 -0.01926 0.38096 D22 -0.50616 0.00003 -0.01609 -0.00427 -0.02030 -0.52646 D23 0.55992 0.00000 0.02125 0.00402 0.02521 0.58513 D24 1.03192 0.00000 0.02111 0.00361 0.02468 1.05660 D25 0.40919 0.00000 0.02454 0.00495 0.02942 0.43861 D26 -0.09992 0.00008 0.02192 0.00450 0.02636 -0.07356 D27 2.53327 0.00007 0.00870 0.00208 0.01077 2.54404 D28 2.95271 0.00013 0.01303 0.00268 0.01567 2.96838 D29 -1.89912 0.00002 0.01370 0.00295 0.01668 -1.88245 D30 -0.53898 0.00011 0.03028 0.00325 0.03359 -0.50539 D31 -0.11954 0.00018 0.03460 0.00385 0.03849 -0.08105 D32 1.31182 0.00007 0.03528 0.00412 0.03950 1.35131 D33 1.85485 0.00011 0.00065 -0.00019 0.00043 1.85528 D34 2.27429 0.00018 0.00497 0.00041 0.00533 2.27962 D35 -2.57754 0.00007 0.00565 0.00068 0.00634 -2.57121 D36 0.99769 0.00000 0.00868 0.00214 0.01084 1.00853 D37 3.10334 -0.00004 0.00316 0.00220 0.00548 3.10881 D38 -1.04941 -0.00008 0.01056 0.00165 0.01230 -1.03711 D39 3.08931 0.00008 0.01127 0.00383 0.01516 3.10447 D40 -1.08823 0.00004 0.00576 0.00388 0.00980 -1.07843 D41 1.04221 0.00000 0.01316 0.00334 0.01662 1.05883 D42 -1.09873 0.00004 0.01177 0.00276 0.01455 -1.08418 D43 1.00692 0.00000 0.00626 0.00281 0.00919 1.01611 D44 3.13736 -0.00004 0.01366 0.00227 0.01601 -3.12982 D45 2.50373 0.00001 -0.01536 -0.00348 -0.01898 2.48476 D46 -1.81424 -0.00003 -0.00849 -0.00081 -0.00936 -1.82360 D47 -1.35276 -0.00002 -0.00943 -0.00139 -0.01087 -1.36363 D48 -1.77710 -0.00003 -0.00508 -0.00005 -0.00519 -1.78229 D49 -1.61321 -0.00004 -0.01712 -0.00171 -0.01874 -1.63195 D50 1.91074 -0.00001 -0.00235 -0.00110 -0.00354 1.90720 D51 -2.50715 -0.00001 -0.00883 -0.00137 -0.01027 -2.51742 D52 1.25641 -0.00002 0.02141 0.00395 0.02516 1.28156 D53 1.26594 0.00005 0.00545 0.00051 0.00589 1.27183 D54 -1.57069 -0.00019 0.01340 0.00134 0.01463 -1.55606 D55 2.57749 0.00006 0.01371 0.00369 0.01745 2.59495 D56 -0.40115 -0.00008 0.01623 0.00281 0.01884 -0.38230 D57 0.50358 -0.00003 0.01632 0.00406 0.02035 0.52393 D58 -0.55499 0.00000 -0.02251 -0.00407 -0.02650 -0.58149 D59 -0.40483 0.00001 -0.02566 -0.00497 -0.03056 -0.43539 D60 -1.02716 0.00000 -0.02246 -0.00363 -0.02603 -1.05319 D61 0.10218 -0.00007 -0.02021 -0.00437 -0.02449 0.07769 D62 -2.53240 -0.00006 -0.00882 -0.00213 -0.01093 -2.54333 D63 -2.95247 -0.00013 -0.01316 -0.00274 -0.01585 -2.96831 D64 1.89845 -0.00001 -0.01393 -0.00283 -0.01678 1.88167 D65 0.54212 -0.00012 -0.03215 -0.00326 -0.03548 0.50664 D66 0.12205 -0.00019 -0.03649 -0.00387 -0.04040 0.08165 D67 -1.31021 -0.00007 -0.03726 -0.00396 -0.04133 -1.35155 D68 -1.85365 -0.00011 -0.00183 0.00000 -0.00181 -1.85546 D69 -2.27372 -0.00018 -0.00616 -0.00061 -0.00673 -2.28045 D70 2.57720 -0.00007 -0.00693 -0.00070 -0.00766 2.56954 D71 -3.08742 -0.00008 -0.01201 -0.00389 -0.01595 -3.10338 D72 1.09062 -0.00004 -0.00664 -0.00389 -0.01069 1.07992 D73 -1.03790 -0.00001 -0.01522 -0.00351 -0.01886 -1.05675 D74 -0.99558 0.00000 -0.00893 -0.00230 -0.01123 -1.00680 D75 -3.10072 0.00004 -0.00356 -0.00229 -0.00597 -3.10669 D76 1.05395 0.00008 -0.01214 -0.00192 -0.01413 1.03982 D77 1.10105 -0.00004 -0.01248 -0.00282 -0.01530 1.08575 D78 -1.00409 0.00000 -0.00712 -0.00282 -0.01004 -1.01414 D79 -3.13260 0.00004 -0.01570 -0.00244 -0.01821 3.13237 D80 1.81479 0.00003 0.00794 0.00054 0.00855 1.82334 D81 1.77693 0.00003 0.00469 -0.00019 0.00455 1.78149 D82 1.35381 0.00002 0.00852 0.00118 0.00976 1.36357 D83 -2.50538 -0.00001 0.01535 0.00325 0.01874 -2.48664 D84 -1.90969 0.00000 0.00299 0.00079 0.00389 -1.90580 D85 1.61359 0.00002 0.01990 0.00135 0.02118 1.63477 D86 2.50784 0.00000 0.00856 0.00104 0.00969 2.51753 D87 -1.25459 0.00001 -0.02161 -0.00379 -0.02522 -1.27981 D88 -1.26552 -0.00005 -0.00550 -0.00066 -0.00610 -1.27162 D89 0.52650 -0.00003 -0.00235 0.00008 -0.00227 0.52423 D90 -0.52629 0.00003 0.00168 -0.00008 0.00159 -0.52470 D91 -1.64544 0.00001 -0.00335 -0.00093 -0.00428 -1.64972 D92 -2.51453 0.00001 -0.00396 -0.00026 -0.00424 -2.51877 D93 2.51521 -0.00001 0.00398 0.00034 0.00433 2.51953 D94 1.64621 -0.00001 0.00329 0.00104 0.00430 1.65052 D95 -2.44779 -0.00004 -0.00841 -0.00088 -0.00928 -2.45706 D96 -2.98816 -0.00009 -0.00961 -0.00160 -0.01121 -2.99937 D97 -1.90704 0.00001 -0.00882 -0.00078 -0.00958 -1.91663 D98 2.44845 0.00003 0.00901 0.00120 0.01019 2.45864 D99 1.90808 -0.00002 0.00780 0.00048 0.00826 1.91633 D100 2.98919 0.00008 0.00859 0.00130 0.00989 2.99907 D101 3.14110 0.00000 -0.00010 0.00027 0.00021 3.14132 D102 2.60073 -0.00005 -0.00131 -0.00045 -0.00172 2.59901 D103 -2.60134 0.00005 -0.00052 0.00036 -0.00009 -2.60143 Item Value Threshold Converged? Maximum Force 0.000569 0.000450 NO RMS Force 0.000106 0.000300 YES Maximum Displacement 0.042136 0.001800 NO RMS Displacement 0.007054 0.001200 NO Predicted change in Energy=-2.116385D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.101152 0.327735 1.193110 2 1 0 1.191214 0.320895 1.166925 3 1 0 -0.271574 1.352163 1.167458 4 1 0 -0.252317 -0.173946 2.093428 5 6 0 -1.941486 -0.420674 0.018089 6 1 0 -2.292495 0.611351 0.033286 7 1 0 -2.303959 -0.930640 -0.873777 8 1 0 -2.268576 -0.944015 0.915759 9 6 0 0.078106 -1.847587 0.016916 10 1 0 -0.280758 -2.358932 -0.875622 11 1 0 1.168072 -1.834215 0.033477 12 1 0 -0.306912 -2.331746 0.913630 13 6 0 0.071965 0.289109 -1.264135 14 1 0 1.165115 0.298889 -1.229894 15 1 0 -0.285019 1.322336 -1.226935 16 6 0 -0.394864 -0.369778 -2.481483 17 7 0 -0.773553 -0.905923 -3.437421 18 7 0 -0.427496 -0.420501 -0.008508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090398 0.000000 3 H 1.090429 1.789765 0.000000 4 H 1.089585 1.785233 1.785161 0.000000 5 C 2.472480 3.418122 2.693066 2.687229 0.000000 6 H 2.674916 3.675014 2.432955 3.003865 1.090190 7 H 3.411757 4.236394 3.675380 3.685936 1.089439 8 H 2.703679 3.692319 3.053490 2.458700 1.089351 9 C 2.473052 2.695151 3.418248 2.687406 2.472819 10 H 3.412285 3.676979 4.236330 3.686493 2.704364 11 H 2.675275 2.435106 3.675799 3.002898 3.415800 12 H 2.705081 3.056966 3.692812 2.459879 2.669462 13 C 2.457723 2.676524 2.675957 3.404821 2.490356 14 H 2.646469 2.397062 2.986763 3.643783 3.424354 15 H 2.644802 2.985416 2.394616 3.642078 2.707776 16 C 3.772955 4.037765 4.036712 4.581318 2.939811 17 N 4.871225 5.154162 5.153236 5.603370 3.679685 18 N 1.511030 2.133432 2.132966 2.123584 1.514223 6 7 8 9 10 6 H 0.000000 7 H 1.789031 0.000000 8 H 1.788434 1.789936 0.000000 9 C 3.415610 2.703398 2.670445 0.000000 10 H 3.700782 2.476564 3.026955 1.089442 0.000000 11 H 4.237490 3.700616 3.658063 1.090173 1.789105 12 H 3.657782 3.024256 2.402900 1.089378 1.789650 13 C 2.716213 2.699107 3.427924 2.491305 2.699533 14 H 3.694364 3.697707 4.235430 2.709886 3.046321 15 H 2.474594 3.045774 3.696211 3.424534 3.697996 16 C 3.299648 2.558110 3.921963 2.941023 2.559012 17 N 4.081067 2.985804 4.602904 3.680285 2.986117 18 N 2.131827 2.128390 2.125537 1.514217 2.128600 11 12 13 14 15 11 H 0.000000 12 H 1.788235 0.000000 13 C 2.719146 3.428570 0.000000 14 H 2.479163 3.698892 1.093730 0.000000 15 H 3.696475 4.234951 1.093791 1.774920 0.000000 16 C 3.303387 3.922225 1.460820 2.108820 2.109314 17 N 4.083964 4.602431 2.620338 3.175402 3.176484 18 N 2.132179 2.125497 1.526306 2.132069 2.131278 16 17 18 16 C 0.000000 17 N 1.159601 0.000000 18 N 2.473710 3.480350 0.000000 Symmetry turned off by external request. Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4810940 1.7558097 1.7382832 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9272743544 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 160 RedAO= T NBF= 160 NBsUse= 160 1.00D-06 NBFU= 160 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -306.393714219 A.U. after 12 cycles Convg = 0.2806D-08 -V/T = 2.0099 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000117599 -0.000174034 0.000098473 2 1 0.000002383 -0.000038714 -0.000016574 3 1 -0.000039806 -0.000012163 -0.000014184 4 1 0.000009492 0.000006308 0.000168714 5 6 0.000827878 0.000277197 -0.000683830 6 1 -0.000188839 0.000091241 0.000011959 7 1 -0.000838783 -0.000314762 0.000329546 8 1 -0.000162845 0.000051026 0.000145450 9 6 -0.000042646 0.000906873 -0.000662352 10 1 0.000010096 -0.000885419 0.000304546 11 1 0.000165295 -0.000136365 -0.000023789 12 1 0.000120963 -0.000155652 0.000133914 13 6 0.000331448 0.000460262 0.000136506 14 1 -0.000077290 -0.000368486 -0.000178151 15 1 -0.000309104 -0.000203123 -0.000246907 16 6 0.000497684 0.000696323 0.000455392 17 7 -0.000106534 -0.000104153 -0.000001014 18 7 -0.000081794 -0.000096359 0.000042301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000906873 RMS 0.000340374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000343255 RMS 0.000076415 Search for a local minimum. Step number 18 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 DE= -8.91D-05 DEPred=-2.12D-06 R= 4.21D+01 SS= 1.41D+00 RLast= 2.19D-01 DXNew= 2.4301D+00 6.5692D-01 Trust test= 4.21D+01 RLast= 2.19D-01 DXMaxT set to 1.44D+00 ITU= 1 1 1 1 1 1 1 1 -1 1 1 1 0 0 1 0 1 0 Eigenvalues --- 0.00135 0.00663 0.00735 0.00907 0.01269 Eigenvalues --- 0.01285 0.01826 0.01936 0.02241 0.02709 Eigenvalues --- 0.03049 0.03218 0.03368 0.03976 0.04007 Eigenvalues --- 0.04284 0.04383 0.04544 0.04993 0.05381 Eigenvalues --- 0.05481 0.05773 0.06080 0.06583 0.07317 Eigenvalues --- 0.07544 0.07934 0.08554 0.09076 0.15131 Eigenvalues --- 0.16000 0.16036 0.16514 0.18052 0.20561 Eigenvalues --- 0.22398 0.24038 0.24793 0.26182 0.29210 Eigenvalues --- 0.29821 0.33140 0.33161 0.33960 0.34312 Eigenvalues --- 0.34585 0.38932 0.91663 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-4.82994317D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.93398 -1.47056 0.31353 0.59988 -0.37683 Iteration 1 RMS(Cart)= 0.00416014 RMS(Int)= 0.00007680 Iteration 2 RMS(Cart)= 0.00004141 RMS(Int)= 0.00004430 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004430 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06055 0.00000 0.00008 -0.00006 0.00002 2.06058 R2 2.06061 0.00000 0.00008 -0.00005 0.00003 2.06064 R3 2.05902 0.00013 -0.00001 0.00021 0.00020 2.05922 R4 2.85543 0.00003 -0.00021 0.00000 -0.00021 2.85522 R5 2.06016 0.00009 0.00017 -0.00003 0.00016 2.06032 R6 2.05874 0.00005 0.00042 -0.00014 0.00037 2.05911 R7 2.05858 0.00014 0.00008 0.00031 0.00039 2.05896 R8 4.70609 -0.00005 0.00353 0.00011 0.00364 4.70973 R9 5.11695 -0.00014 0.00279 -0.00040 0.00240 5.11935 R10 5.55544 -0.00015 0.00378 0.00158 0.00536 5.56080 R11 2.86147 -0.00005 -0.00050 -0.00006 -0.00056 2.86091 R12 5.13290 0.00004 0.00186 -0.00168 0.00016 5.13306 R13 5.10057 0.00025 0.02064 0.00406 0.02461 5.12518 R14 4.83413 0.00026 0.02399 0.00560 0.02961 4.86373 R15 5.64235 0.00006 0.03291 0.00521 0.03811 5.68047 R16 2.05875 0.00006 0.00042 -0.00013 0.00037 2.05912 R17 2.06013 0.00009 0.00019 -0.00004 0.00018 2.06031 R18 2.05863 0.00014 0.00007 0.00031 0.00038 2.05901 R19 4.70788 -0.00005 0.00355 -0.00013 0.00343 4.71131 R20 5.12094 -0.00015 0.00179 -0.00088 0.00092 5.12187 R21 5.55773 -0.00014 0.00474 0.00153 0.00627 5.56400 R22 2.86146 -0.00005 -0.00039 -0.00010 -0.00048 2.86098 R23 5.10138 0.00024 0.02097 0.00380 0.02471 5.12609 R24 4.83583 0.00025 0.02544 0.00549 0.03094 4.86678 R25 5.64294 0.00006 0.03494 0.00540 0.04031 5.68326 R26 5.13844 0.00004 0.00171 -0.00208 -0.00039 5.13805 R27 2.06685 -0.00007 -0.00002 -0.00024 -0.00028 2.06657 R28 2.06697 -0.00008 -0.00005 -0.00020 -0.00030 2.06667 R29 2.76055 -0.00034 -0.00300 0.00132 -0.00158 2.75897 R30 2.88430 0.00008 0.00017 -0.00013 0.00004 2.88434 R31 4.02903 0.00004 -0.00084 0.00037 -0.00048 4.02855 R32 4.02753 0.00004 -0.00065 0.00048 -0.00018 4.02736 R33 2.19133 0.00011 -0.00011 0.00017 0.00010 2.19142 R34 4.67464 -0.00018 -0.00125 0.00062 -0.00058 4.67405 A1 1.92521 0.00006 -0.00009 0.00029 0.00021 1.92541 A2 1.91906 -0.00005 -0.00087 0.00068 -0.00018 1.91887 A3 1.90450 -0.00006 0.00023 -0.00058 -0.00036 1.90415 A4 1.91890 -0.00005 -0.00090 0.00068 -0.00022 1.91868 A5 1.90383 -0.00007 0.00023 -0.00064 -0.00041 1.90343 A6 1.89188 0.00017 0.00144 -0.00047 0.00097 1.89286 A7 1.92561 -0.00003 -0.00073 0.00068 -0.00002 1.92558 A8 1.92476 -0.00005 -0.00305 -0.00001 -0.00309 1.92167 A9 1.15274 0.00003 -0.00047 -0.00092 -0.00139 1.15135 A10 1.73640 -0.00001 -0.00447 -0.00123 -0.00572 1.73068 A11 1.89870 0.00006 0.00209 0.00010 0.00218 1.90088 A12 1.92817 -0.00013 -0.00065 -0.00119 -0.00188 1.92629 A13 1.69960 0.00009 0.01027 0.00236 0.01263 1.71222 A14 1.89477 0.00014 0.00453 0.00052 0.00494 1.89971 A15 2.50473 0.00006 -0.00294 -0.00014 -0.00306 2.50166 A16 2.61979 0.00006 0.00693 0.00118 0.00813 2.62792 A17 1.89098 0.00002 -0.00202 -0.00008 -0.00197 1.88901 A18 0.76133 -0.00007 -0.00142 -0.00007 -0.00148 0.75985 A19 2.12761 -0.00021 -0.01339 -0.00236 -0.01585 2.11177 A20 0.95316 -0.00008 -0.00595 -0.00060 -0.00654 0.94662 A21 1.92574 -0.00003 -0.00074 0.00060 -0.00011 1.92564 A22 1.92767 -0.00013 -0.00054 -0.00124 -0.00184 1.92583 A23 1.69811 0.00010 0.01033 0.00234 0.01267 1.71079 A24 1.89506 0.00014 0.00458 0.00052 0.00499 1.90005 A25 1.92443 -0.00004 -0.00314 0.00003 -0.00314 1.92129 A26 1.15516 0.00002 -0.00067 -0.00105 -0.00172 1.15344 A27 1.73912 -0.00001 -0.00434 -0.00128 -0.00565 1.73347 A28 1.89920 0.00006 0.00213 0.00010 0.00222 1.90142 A29 2.50407 0.00006 -0.00300 0.00002 -0.00297 2.50110 A30 2.61743 0.00005 0.00685 0.00120 0.00807 2.62550 A31 1.89091 0.00002 -0.00212 0.00001 -0.00199 1.88892 A32 0.76070 -0.00007 -0.00139 0.00000 -0.00140 0.75930 A33 2.12801 -0.00021 -0.01379 -0.00236 -0.01623 2.11178 A34 0.95303 -0.00008 -0.00620 -0.00060 -0.00680 0.94624 A35 1.03886 0.00004 -0.00216 0.00069 -0.00146 1.03740 A36 1.09357 0.00004 -0.00457 0.00003 -0.00458 1.08900 A37 1.42796 0.00005 -0.00139 0.00093 -0.00047 1.42749 A38 2.48898 0.00002 -0.00186 0.00037 -0.00147 2.48751 A39 0.67335 0.00000 -0.00159 -0.00002 -0.00158 0.67177 A40 1.42860 0.00005 -0.00143 0.00089 -0.00055 1.42805 A41 1.50464 0.00006 -0.00488 0.00015 -0.00478 1.49985 A42 1.78810 0.00006 0.00034 0.00120 0.00151 1.78961 A43 2.59447 0.00004 0.00266 0.00056 0.00325 2.59771 A44 1.14569 -0.00005 -0.00005 -0.00035 -0.00040 1.14529 A45 1.74505 0.00003 -0.00193 -0.00001 -0.00199 1.74307 A46 0.89867 0.00003 0.00037 0.00050 0.00087 0.89954 A47 1.09305 0.00004 -0.00448 0.00001 -0.00450 1.08854 A48 0.95315 0.00006 -0.00570 -0.00026 -0.00601 0.94714 A49 1.50368 0.00006 -0.00478 0.00017 -0.00467 1.49902 A50 2.64521 0.00000 -0.00524 -0.00031 -0.00553 2.63967 A51 1.70588 -0.00007 0.00121 0.00008 0.00133 1.70721 A52 0.90570 0.00000 -0.00376 -0.00097 -0.00476 0.90094 A53 2.48731 0.00003 -0.00170 0.00049 -0.00118 2.48613 A54 0.67294 0.00000 -0.00159 0.00001 -0.00156 0.67138 A55 1.70607 -0.00007 0.00057 -0.00004 0.00057 1.70664 A56 2.64471 0.00000 -0.00473 -0.00017 -0.00485 2.63985 A57 0.90561 0.00000 -0.00381 -0.00091 -0.00475 0.90086 A58 1.14741 -0.00006 -0.00063 -0.00052 -0.00113 1.14627 A59 2.59245 0.00006 0.00236 0.00062 0.00301 2.59546 A60 1.74598 0.00003 -0.00135 0.00010 -0.00131 1.74467 A61 0.89731 0.00003 0.00047 0.00061 0.00108 0.89839 A62 1.89303 0.00009 0.00314 0.00021 0.00342 1.89645 A63 1.92785 -0.00007 -0.00115 -0.00039 -0.00158 1.92628 A64 1.92848 -0.00008 -0.00133 -0.00053 -0.00187 1.92661 A65 0.86797 0.00004 -0.00175 0.00030 -0.00146 0.86651 A66 1.01978 0.00007 -0.00381 -0.00015 -0.00403 1.01575 A67 2.11894 -0.00009 0.00634 -0.00004 0.00622 2.12517 A68 1.01921 0.00007 -0.00377 -0.00016 -0.00400 1.01521 A69 1.01038 0.00006 -0.00720 -0.00070 -0.00800 1.00239 A70 0.87287 0.00003 -0.00096 -0.00052 -0.00155 0.87132 A71 2.11823 -0.00009 0.00665 0.00012 0.00670 2.12492 A72 0.87279 0.00003 -0.00109 -0.00051 -0.00166 0.87112 A73 2.51552 -0.00012 0.00728 -0.00044 0.00679 2.52231 A74 0.85523 0.00009 -0.00684 -0.00039 -0.00721 0.84802 A75 1.91335 -0.00005 -0.00018 -0.00115 -0.00133 1.91203 A76 1.91401 -0.00005 -0.00023 -0.00109 -0.00132 1.91269 A77 1.88546 0.00008 -0.00137 0.00022 -0.00116 1.88430 A78 1.59794 0.00011 -0.00063 0.00049 -0.00014 1.59780 A79 1.59710 0.00012 -0.00088 0.00046 -0.00041 1.59669 A80 2.46582 0.00002 -0.00207 0.00051 -0.00157 2.46425 A81 1.91076 0.00011 -0.00277 0.00178 -0.00098 1.90977 A82 2.42945 -0.00007 0.00260 -0.00005 0.00253 2.43198 A83 2.43098 -0.00008 0.00246 -0.00020 0.00226 2.43324 A84 0.85879 -0.00001 0.00119 -0.00012 0.00107 0.85986 A85 0.94040 -0.00009 -0.00084 -0.00001 -0.00084 0.93955 A86 0.94077 -0.00010 -0.00092 -0.00006 -0.00098 0.93979 A87 3.07750 -0.00002 -0.00352 -0.00094 -0.00448 3.07302 A88 3.62578 -0.00003 0.00979 0.00110 0.01084 3.63662 A89 3.13111 -0.00005 0.00464 -0.00023 0.00427 3.13538 A90 2.59225 0.00008 -0.00868 -0.00103 -0.00964 2.58260 A91 2.97725 0.00011 0.00189 0.00071 0.00270 2.97995 A92 3.12666 -0.00007 0.00688 -0.00057 0.00645 3.13312 D1 3.13943 0.00004 -0.00159 0.00056 -0.00101 3.13842 D2 1.04113 -0.00003 0.00209 -0.00023 0.00184 1.04296 D3 -1.05217 0.00001 0.00029 0.00023 0.00052 -1.05165 D4 -0.62258 0.00000 0.00102 0.00019 0.00120 -0.62138 D5 -1.48169 0.00001 -0.00017 0.00030 0.00013 -1.48156 D6 -1.05279 0.00000 -0.00007 0.00013 0.00006 -1.05273 D7 -1.03943 0.00003 -0.00141 0.00018 -0.00122 -1.04065 D8 -3.13773 -0.00004 0.00226 -0.00062 0.00163 -3.13611 D9 1.05216 0.00000 0.00047 -0.00016 0.00030 1.05246 D10 1.48175 -0.00001 0.00119 -0.00020 0.00099 1.48274 D11 0.62263 0.00000 0.00000 -0.00008 -0.00008 0.62255 D12 1.05154 -0.00001 0.00010 -0.00025 -0.00015 1.05139 D13 1.04972 0.00003 -0.00152 0.00035 -0.00115 1.04856 D14 -1.04859 -0.00004 0.00215 -0.00044 0.00169 -1.04690 D15 3.14130 0.00000 0.00036 0.00002 0.00037 -3.14151 D16 -2.71230 0.00000 0.00108 -0.00002 0.00106 -2.71124 D17 2.71177 0.00001 -0.00010 0.00009 -0.00001 2.71176 D18 3.14068 0.00000 -0.00001 -0.00008 -0.00008 3.14060 D19 1.55265 0.00011 -0.00571 -0.00179 -0.00747 1.54518 D20 -2.59769 -0.00006 -0.01049 -0.00215 -0.01265 -2.61033 D21 0.38096 0.00005 -0.00882 -0.00162 -0.01034 0.37061 D22 -0.52646 -0.00003 -0.01056 -0.00263 -0.01315 -0.53962 D23 0.58513 0.00000 0.01639 0.00235 0.01873 0.60386 D24 1.05660 -0.00002 0.01578 0.00196 0.01769 1.07429 D25 0.43861 0.00000 0.01891 0.00257 0.02150 0.46010 D26 -0.07356 0.00008 0.02012 0.00243 0.02252 -0.05104 D27 2.54404 0.00002 0.00642 -0.00012 0.00628 2.55032 D28 2.96838 0.00004 0.00909 0.00009 0.00911 2.97749 D29 -1.88245 -0.00002 0.01023 0.00019 0.01050 -1.87195 D30 -0.50539 0.00002 0.01895 0.00137 0.02035 -0.48504 D31 -0.08105 0.00004 0.02161 0.00158 0.02318 -0.05787 D32 1.35131 -0.00002 0.02275 0.00167 0.02457 1.37588 D33 1.85528 0.00006 0.00125 -0.00035 0.00089 1.85617 D34 2.27962 0.00008 0.00391 -0.00014 0.00373 2.28334 D35 -2.57121 0.00002 0.00505 -0.00004 0.00512 -2.56609 D36 1.00853 0.00005 0.00631 0.00192 0.00824 1.01676 D37 3.10881 0.00003 0.00420 0.00097 0.00519 3.11400 D38 -1.03711 -0.00001 0.00516 0.00279 0.00794 -1.02918 D39 3.10447 0.00013 0.00927 0.00311 0.01242 3.11688 D40 -1.07843 0.00010 0.00716 0.00216 0.00937 -1.06906 D41 1.05883 0.00007 0.00812 0.00398 0.01212 1.07095 D42 -1.08418 0.00007 0.00995 0.00193 0.01185 -1.07233 D43 1.01611 0.00004 0.00785 0.00098 0.00880 1.02491 D44 -3.12982 0.00001 0.00881 0.00280 0.01155 -3.11826 D45 2.48476 -0.00001 -0.01031 -0.00170 -0.01202 2.47274 D46 -1.82360 0.00003 -0.00426 0.00003 -0.00417 -1.82777 D47 -1.36363 0.00001 -0.00532 -0.00047 -0.00576 -1.36939 D48 -1.78229 0.00002 -0.00187 0.00015 -0.00164 -1.78393 D49 -1.63195 0.00008 -0.00532 -0.00047 -0.00585 -1.63780 D50 1.90720 -0.00004 -0.00361 -0.00051 -0.00412 1.90308 D51 -2.51742 0.00004 -0.00495 0.00018 -0.00472 -2.52214 D52 1.28156 -0.00003 0.01228 0.00189 0.01409 1.29565 D53 1.27183 0.00000 0.00288 0.00012 0.00301 1.27484 D54 -1.55606 -0.00011 0.00523 0.00168 0.00689 -1.54917 D55 2.59495 0.00005 0.01006 0.00207 0.01214 2.60709 D56 -0.38230 -0.00005 0.00817 0.00136 0.00944 -0.37286 D57 0.52393 0.00003 0.01016 0.00248 0.01261 0.53654 D58 -0.58149 0.00000 -0.01700 -0.00232 -0.01931 -0.60080 D59 -0.43539 0.00001 -0.01945 -0.00254 -0.02200 -0.45739 D60 -1.05319 0.00002 -0.01638 -0.00191 -0.01825 -1.07144 D61 0.07769 -0.00008 -0.01949 -0.00230 -0.02174 0.05594 D62 -2.54333 -0.00002 -0.00651 0.00009 -0.00641 -2.54973 D63 -2.96831 -0.00004 -0.00922 -0.00012 -0.00928 -2.97759 D64 1.88167 0.00002 -0.00970 0.00011 -0.00964 1.87203 D65 0.50664 -0.00002 -0.01973 -0.00114 -0.02092 0.48572 D66 0.08165 -0.00004 -0.02243 -0.00135 -0.02379 0.05786 D67 -1.35155 0.00003 -0.02291 -0.00112 -0.02416 -1.37570 D68 -1.85546 -0.00006 -0.00195 0.00023 -0.00171 -1.85718 D69 -2.28045 -0.00008 -0.00466 0.00002 -0.00459 -2.28504 D70 2.56954 -0.00002 -0.00513 0.00026 -0.00495 2.56458 D71 -3.10338 -0.00013 -0.00952 -0.00310 -0.01266 -3.11604 D72 1.07992 -0.00010 -0.00744 -0.00211 -0.00961 1.07031 D73 -1.05675 -0.00007 -0.00904 -0.00408 -0.01314 -1.06989 D74 -1.00680 -0.00006 -0.00652 -0.00200 -0.00852 -1.01532 D75 -3.10669 -0.00003 -0.00444 -0.00102 -0.00547 -3.11216 D76 1.03982 0.00001 -0.00604 -0.00299 -0.00899 1.03083 D77 1.08575 -0.00006 -0.01030 -0.00190 -0.01218 1.07357 D78 -1.01414 -0.00004 -0.00823 -0.00092 -0.00913 -1.02326 D79 3.13237 0.00000 -0.00982 -0.00289 -0.01265 3.11972 D80 1.82334 -0.00003 0.00353 -0.00022 0.00323 1.82657 D81 1.78149 -0.00002 0.00121 -0.00034 0.00080 1.78228 D82 1.36357 -0.00001 0.00451 0.00032 0.00478 1.36835 D83 -2.48664 0.00001 0.00980 0.00152 0.01132 -2.47532 D84 -1.90580 0.00003 0.00318 0.00025 0.00342 -1.90238 D85 1.63477 -0.00011 0.00555 0.00014 0.00576 1.64053 D86 2.51753 -0.00005 0.00422 -0.00046 0.00371 2.52124 D87 -1.27981 0.00003 -0.01207 -0.00180 -0.01381 -1.29363 D88 -1.27162 -0.00001 -0.00325 -0.00029 -0.00355 -1.27517 D89 0.52423 -0.00003 -0.00154 -0.00052 -0.00205 0.52218 D90 -0.52470 0.00003 0.00133 0.00054 0.00184 -0.52285 D91 -1.64972 0.00003 -0.00264 0.00052 -0.00213 -1.65185 D92 -2.51877 0.00004 -0.00185 0.00035 -0.00151 -2.52028 D93 2.51953 -0.00005 0.00184 -0.00034 0.00150 2.52103 D94 1.65052 -0.00003 0.00264 -0.00049 0.00216 1.65268 D95 -2.45706 0.00002 -0.00440 -0.00013 -0.00454 -2.46160 D96 -2.99937 -0.00001 -0.00619 -0.00020 -0.00641 -3.00577 D97 -1.91663 0.00005 -0.00386 -0.00033 -0.00420 -1.92082 D98 2.45864 -0.00002 0.00484 0.00020 0.00505 2.46369 D99 1.91633 -0.00006 0.00304 0.00013 0.00318 1.91951 D100 2.99907 0.00001 0.00537 -0.00001 0.00539 3.00447 D101 3.14132 0.00000 0.00062 0.00032 0.00097 -3.14090 D102 2.59901 -0.00003 -0.00118 0.00025 -0.00090 2.59811 D103 -2.60143 0.00003 0.00115 0.00011 0.00131 -2.60013 Item Value Threshold Converged? Maximum Force 0.000343 0.000450 YES RMS Force 0.000076 0.000300 YES Maximum Displacement 0.023218 0.001800 NO RMS Displacement 0.004162 0.001200 NO Predicted change in Energy=-1.467600D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.100069 0.326447 1.191875 2 1 0 1.190146 0.319830 1.165777 3 1 0 -0.273073 1.350745 1.166432 4 1 0 -0.253215 -0.175357 2.092327 5 6 0 -1.941453 -0.421866 0.017986 6 1 0 -2.295369 0.609335 0.026364 7 1 0 -2.309793 -0.941313 -0.866211 8 1 0 -2.265080 -0.936241 0.922320 9 6 0 0.077120 -1.847958 0.017044 10 1 0 -0.288729 -2.368252 -0.867696 11 1 0 1.167296 -1.837546 0.026656 12 1 0 -0.300439 -2.325688 0.920596 13 6 0 0.073352 0.290664 -1.264331 14 1 0 1.166357 0.298084 -1.229629 15 1 0 -0.284921 1.323264 -1.226741 16 6 0 -0.391906 -0.365052 -2.482986 17 7 0 -0.765957 -0.893636 -3.445003 18 7 0 -0.427792 -0.420937 -0.010476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090410 0.000000 3 H 1.090444 1.789915 0.000000 4 H 1.089693 1.785216 1.785123 0.000000 5 C 2.470992 3.416790 2.691574 2.685852 0.000000 6 H 2.678911 3.678436 2.437032 3.009042 1.090276 7 H 3.413264 4.238990 3.678776 3.683632 1.089635 8 H 2.694619 3.684505 3.042694 2.448563 1.089557 9 C 2.471597 2.694016 3.416933 2.685799 2.471513 10 H 3.413854 3.680743 4.238969 3.683990 2.702656 11 H 2.679473 2.439753 3.679532 3.007944 3.415926 12 H 2.695889 3.046428 3.684745 2.449308 2.670612 13 C 2.456612 2.674604 2.674395 3.404552 2.492283 14 H 2.646027 2.395624 2.986831 3.643449 3.425398 15 H 2.644157 2.984434 2.393360 3.641852 2.709045 16 C 3.771579 4.035520 4.034393 4.581343 2.942649 17 N 4.872293 5.153459 5.152233 5.607214 3.687364 18 N 1.510917 2.133080 2.132582 2.124281 1.513929 6 7 8 9 10 6 H 0.000000 7 H 1.789247 0.000000 8 H 1.786745 1.789097 0.000000 9 C 3.415711 2.701759 2.671452 0.000000 10 H 3.700267 2.474037 3.026678 1.089640 0.000000 11 H 4.239962 3.700081 3.660024 1.090269 1.789280 12 H 3.659748 3.024348 2.406322 1.089580 1.788837 13 C 2.716300 2.712130 3.428557 2.493118 2.712611 14 H 3.695665 3.708341 4.234289 2.710375 3.059023 15 H 2.474241 3.059150 3.693894 3.425599 3.708938 16 C 3.296882 2.573777 3.928249 2.944341 2.575388 17 N 4.080246 3.005973 4.617650 3.688804 3.007450 18 N 2.133228 2.131901 2.123976 1.513963 2.132182 11 12 13 14 15 11 H 0.000000 12 H 1.786522 0.000000 13 C 2.718940 3.429129 0.000000 14 H 2.477735 3.695828 1.093580 0.000000 15 H 3.697386 4.233929 1.093635 1.776854 0.000000 16 C 3.301159 3.928974 1.459982 2.106854 2.107132 17 N 4.084219 4.618002 2.619606 3.172052 3.172811 18 N 2.133651 2.123957 1.526326 2.131815 2.131185 16 17 18 16 C 0.000000 17 N 1.159652 0.000000 18 N 2.473401 3.483357 0.000000 Symmetry turned off by external request. Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4801195 1.7537884 1.7358883 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.8595872554 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 160 RedAO= T NBF= 160 NBsUse= 160 1.00D-06 NBFU= 160 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -306.393745260 A.U. after 11 cycles Convg = 0.3691D-08 -V/T = 2.0099 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017510 -0.000022873 0.000240571 2 1 -0.000005716 0.000000402 0.000000945 3 1 0.000004451 -0.000006767 0.000002774 4 1 0.000009188 0.000007729 0.000055106 5 6 0.000200763 0.000205962 -0.000230431 6 1 0.000064686 0.000147410 -0.000135742 7 1 -0.000312077 -0.000147264 0.000183295 8 1 -0.000157543 -0.000024699 0.000019730 9 6 0.000101667 0.000297640 -0.000204776 10 1 -0.000020054 -0.000330062 0.000162101 11 1 0.000129939 0.000128289 -0.000167383 12 1 0.000046055 -0.000179093 0.000007887 13 6 0.000011955 0.000017176 0.000277317 14 1 -0.000010788 -0.000116121 -0.000053539 15 1 -0.000095188 -0.000048453 -0.000091773 16 6 0.000319693 0.000423687 -0.000291311 17 7 -0.000150826 -0.000171878 0.000247599 18 7 -0.000118694 -0.000181085 -0.000022371 ------------------------------------------------------------------- Cartesian Forces: Max 0.000423687 RMS 0.000162955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000224376 RMS 0.000045135 Search for a local minimum. Step number 19 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 DE= -3.10D-05 DEPred=-1.47D-05 R= 2.12D+00 SS= 1.41D+00 RLast= 1.39D-01 DXNew= 2.4301D+00 4.1643D-01 Trust test= 2.12D+00 RLast= 1.39D-01 DXMaxT set to 1.44D+00 ITU= 1 1 1 1 1 1 1 1 1 -1 1 1 1 0 0 1 0 1 0 Eigenvalues --- 0.00130 0.00664 0.00763 0.00901 0.01191 Eigenvalues --- 0.01269 0.01823 0.01931 0.02257 0.02670 Eigenvalues --- 0.03037 0.03219 0.03332 0.03970 0.04004 Eigenvalues --- 0.04080 0.04364 0.04493 0.04620 0.05013 Eigenvalues --- 0.05413 0.05748 0.06080 0.06581 0.07299 Eigenvalues --- 0.07351 0.07903 0.08560 0.08835 0.15328 Eigenvalues --- 0.16000 0.16030 0.16529 0.17994 0.20160 Eigenvalues --- 0.22401 0.24060 0.24773 0.25162 0.29234 Eigenvalues --- 0.29692 0.33143 0.33161 0.33991 0.34312 Eigenvalues --- 0.34483 0.38363 0.91580 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-1.71161098D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.69766 -0.87736 -0.06223 0.41925 -0.17733 Iteration 1 RMS(Cart)= 0.00181704 RMS(Int)= 0.00002594 Iteration 2 RMS(Cart)= 0.00000570 RMS(Int)= 0.00002454 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002454 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06058 -0.00001 -0.00005 0.00004 -0.00001 2.06057 R2 2.06064 -0.00001 -0.00004 0.00004 0.00000 2.06064 R3 2.05922 0.00004 0.00018 -0.00016 0.00002 2.05924 R4 2.85522 0.00022 0.00001 0.00076 0.00077 2.85599 R5 2.06032 0.00008 0.00006 0.00011 0.00018 2.06051 R6 2.05911 -0.00001 0.00010 -0.00002 0.00009 2.05920 R7 2.05896 0.00007 0.00030 -0.00001 0.00029 2.05926 R8 4.70973 -0.00002 -0.00002 0.00016 0.00013 4.70986 R9 5.11935 -0.00006 -0.00116 0.00003 -0.00112 5.11823 R10 5.56080 -0.00001 0.00031 0.00117 0.00148 5.56228 R11 2.86091 0.00004 -0.00023 0.00025 0.00001 2.86092 R12 5.13306 -0.00004 -0.00173 -0.00149 -0.00322 5.12984 R13 5.12518 0.00009 0.00805 0.00204 0.01007 5.13525 R14 4.86373 0.00015 0.00908 0.00342 0.01252 4.87625 R15 5.68047 -0.00003 0.01210 0.00068 0.01277 5.69323 R16 2.05912 -0.00001 0.00013 -0.00004 0.00010 2.05922 R17 2.06031 0.00008 0.00007 0.00012 0.00020 2.06051 R18 2.05901 0.00007 0.00029 0.00000 0.00029 2.05930 R19 4.71131 -0.00002 -0.00032 0.00002 -0.00031 4.71100 R20 5.12187 -0.00007 -0.00187 -0.00028 -0.00215 5.11971 R21 5.56400 -0.00001 0.00053 0.00106 0.00158 5.56558 R22 2.86098 0.00004 -0.00026 0.00021 -0.00006 2.86092 R23 5.12609 0.00009 0.00780 0.00182 0.00960 5.13569 R24 4.86678 0.00015 0.00933 0.00319 0.01254 4.87931 R25 5.68326 -0.00004 0.01296 0.00060 0.01355 5.69681 R26 5.13805 -0.00005 -0.00225 -0.00178 -0.00403 5.13402 R27 2.06657 0.00000 -0.00035 0.00019 -0.00015 2.06642 R28 2.06667 -0.00001 -0.00030 0.00013 -0.00016 2.06651 R29 2.75897 -0.00010 -0.00007 0.00001 -0.00007 2.75890 R30 2.88434 0.00003 0.00042 -0.00024 0.00018 2.88451 R31 4.02855 0.00003 0.00071 -0.00040 0.00032 4.02887 R32 4.02736 0.00003 0.00091 -0.00036 0.00055 4.02790 R33 2.19142 -0.00001 -0.00003 -0.00002 0.00001 2.19144 R34 4.67405 0.00000 0.00024 0.00041 0.00065 4.67470 A1 1.92541 0.00000 0.00009 -0.00015 -0.00006 1.92535 A2 1.91887 -0.00002 -0.00002 0.00001 -0.00002 1.91886 A3 1.90415 -0.00001 -0.00017 0.00009 -0.00007 1.90407 A4 1.91868 -0.00002 -0.00005 0.00003 -0.00002 1.91866 A5 1.90343 -0.00001 -0.00019 0.00011 -0.00008 1.90334 A6 1.89286 0.00006 0.00034 -0.00009 0.00026 1.89312 A7 1.92558 0.00000 -0.00016 0.00033 0.00017 1.92576 A8 1.92167 0.00001 -0.00145 0.00045 -0.00096 1.92071 A9 1.15135 -0.00003 -0.00095 -0.00091 -0.00184 1.14950 A10 1.73068 -0.00004 -0.00235 -0.00101 -0.00336 1.72732 A11 1.90088 0.00000 0.00104 -0.00062 0.00043 1.90130 A12 1.92629 -0.00006 -0.00126 -0.00072 -0.00198 1.92431 A13 1.71222 0.00005 0.00447 0.00130 0.00575 1.71798 A14 1.89971 0.00005 0.00209 0.00044 0.00251 1.90222 A15 2.50166 0.00003 -0.00006 0.00000 -0.00009 2.50157 A16 2.62792 0.00003 0.00358 0.00050 0.00411 2.63203 A17 1.88901 0.00001 -0.00017 0.00010 -0.00011 1.88890 A18 0.75985 -0.00003 -0.00047 -0.00003 -0.00051 0.75934 A19 2.11177 -0.00007 -0.00557 -0.00107 -0.00672 2.10505 A20 0.94662 -0.00003 -0.00196 -0.00024 -0.00223 0.94440 A21 1.92564 -0.00001 -0.00029 0.00033 0.00003 1.92567 A22 1.92583 -0.00006 -0.00128 -0.00072 -0.00199 1.92384 A23 1.71079 0.00005 0.00447 0.00126 0.00572 1.71650 A24 1.90005 0.00005 0.00211 0.00041 0.00250 1.90255 A25 1.92129 0.00002 -0.00143 0.00047 -0.00092 1.92038 A26 1.15344 -0.00004 -0.00113 -0.00104 -0.00215 1.15128 A27 1.73347 -0.00005 -0.00235 -0.00109 -0.00344 1.73004 A28 1.90142 -0.00001 0.00106 -0.00066 0.00041 1.90183 A29 2.50110 0.00003 0.00011 0.00011 0.00019 2.50128 A30 2.62550 0.00003 0.00354 0.00057 0.00416 2.62966 A31 1.88892 0.00001 -0.00009 0.00018 0.00003 1.88895 A32 0.75930 -0.00002 -0.00037 0.00000 -0.00037 0.75893 A33 2.11178 -0.00007 -0.00567 -0.00101 -0.00676 2.10502 A34 0.94624 -0.00002 -0.00203 -0.00021 -0.00228 0.94396 A35 1.03740 0.00005 0.00044 0.00022 0.00067 1.03806 A36 1.08900 0.00004 -0.00080 -0.00002 -0.00082 1.08818 A37 1.42749 0.00007 0.00100 0.00041 0.00141 1.42890 A38 2.48751 0.00003 0.00043 -0.00023 0.00020 2.48770 A39 0.67177 0.00001 -0.00044 0.00006 -0.00038 0.67140 A40 1.42805 0.00007 0.00094 0.00038 0.00133 1.42938 A41 1.49985 0.00006 -0.00073 0.00013 -0.00060 1.49925 A42 1.78961 0.00009 0.00191 0.00056 0.00246 1.79207 A43 2.59771 0.00003 0.00235 -0.00039 0.00197 2.59968 A44 1.14529 -0.00004 -0.00069 -0.00023 -0.00091 1.14438 A45 1.74307 0.00002 -0.00104 0.00030 -0.00075 1.74232 A46 0.89954 0.00004 0.00095 0.00023 0.00119 0.90074 A47 1.08854 0.00004 -0.00082 -0.00003 -0.00084 1.08771 A48 0.94714 0.00005 -0.00144 -0.00010 -0.00152 0.94561 A49 1.49902 0.00007 -0.00070 0.00015 -0.00055 1.49847 A50 2.63967 0.00001 -0.00170 -0.00011 -0.00179 2.63788 A51 1.70721 -0.00003 -0.00022 0.00022 0.00001 1.70722 A52 0.90094 0.00001 -0.00136 -0.00031 -0.00166 0.89928 A53 2.48613 0.00003 0.00061 -0.00016 0.00046 2.48659 A54 0.67138 0.00001 -0.00041 0.00009 -0.00032 0.67107 A55 1.70664 -0.00004 -0.00043 0.00011 -0.00031 1.70633 A56 2.63985 0.00002 -0.00147 0.00000 -0.00144 2.63841 A57 0.90086 0.00001 -0.00128 -0.00028 -0.00155 0.89932 A58 1.14627 -0.00005 -0.00096 -0.00037 -0.00132 1.14496 A59 2.59546 0.00003 0.00244 -0.00038 0.00207 2.59752 A60 1.74467 0.00002 -0.00073 0.00030 -0.00044 1.74423 A61 0.89839 0.00004 0.00111 0.00028 0.00139 0.89978 A62 1.89645 0.00003 0.00225 -0.00046 0.00177 1.89822 A63 1.92628 -0.00003 -0.00131 0.00021 -0.00111 1.92516 A64 1.92661 -0.00004 -0.00167 0.00023 -0.00144 1.92517 A65 0.86651 0.00004 0.00025 0.00001 0.00027 0.86678 A66 1.01575 0.00004 -0.00058 -0.00019 -0.00077 1.01498 A67 2.12517 -0.00009 0.00223 -0.00136 0.00086 2.12602 A68 1.01521 0.00004 -0.00060 -0.00019 -0.00078 1.01443 A69 1.00239 0.00004 -0.00192 -0.00044 -0.00234 1.00004 A70 0.87132 0.00001 -0.00037 -0.00021 -0.00057 0.87075 A71 2.12492 -0.00009 0.00257 -0.00128 0.00127 2.12620 A72 0.87112 0.00001 -0.00039 -0.00021 -0.00059 0.87053 A73 2.52231 -0.00011 0.00244 -0.00166 0.00078 2.52309 A74 0.84802 0.00006 -0.00190 0.00015 -0.00170 0.84632 A75 1.91203 -0.00002 -0.00057 -0.00032 -0.00091 1.91112 A76 1.91269 -0.00003 -0.00052 -0.00034 -0.00087 1.91182 A77 1.88430 0.00005 0.00021 0.00015 0.00038 1.88468 A78 1.59780 0.00006 0.00100 -0.00009 0.00092 1.59872 A79 1.59669 0.00006 0.00095 -0.00009 0.00088 1.59757 A80 2.46425 0.00002 0.00017 -0.00001 0.00018 2.46443 A81 1.90977 0.00008 0.00121 0.00038 0.00162 1.91140 A82 2.43198 -0.00005 -0.00035 0.00023 -0.00013 2.43185 A83 2.43324 -0.00005 -0.00055 0.00013 -0.00043 2.43281 A84 0.85986 0.00000 0.00041 0.00001 0.00042 0.86028 A85 0.93955 -0.00004 -0.00064 0.00009 -0.00056 0.93899 A86 0.93979 -0.00004 -0.00077 0.00008 -0.00070 0.93909 A87 3.07302 -0.00002 -0.00239 -0.00046 -0.00280 3.07022 A88 3.63662 -0.00001 0.00320 0.00054 0.00373 3.64035 A89 3.13538 -0.00007 0.00171 -0.00111 0.00057 3.13595 A90 2.58260 0.00003 -0.00220 -0.00064 -0.00289 2.57972 A91 2.97995 0.00005 0.00253 0.00035 0.00280 2.98275 A92 3.13312 -0.00010 0.00227 -0.00188 0.00043 3.13354 D1 3.13842 0.00004 0.00049 -0.00003 0.00047 3.13889 D2 1.04296 -0.00003 -0.00034 -0.00008 -0.00043 1.04253 D3 -1.05165 0.00000 0.00016 -0.00001 0.00015 -1.05151 D4 -0.62138 0.00000 0.00041 0.00001 0.00042 -0.62096 D5 -1.48156 0.00000 -0.00003 0.00000 -0.00002 -1.48158 D6 -1.05273 0.00000 -0.00007 0.00000 -0.00007 -1.05280 D7 -1.04065 0.00003 0.00038 -0.00009 0.00029 -1.04035 D8 -3.13611 -0.00004 -0.00045 -0.00015 -0.00060 -3.13671 D9 1.05246 0.00000 0.00005 -0.00008 -0.00003 1.05244 D10 1.48274 0.00000 0.00030 -0.00005 0.00025 1.48298 D11 0.62255 0.00000 -0.00014 -0.00006 -0.00019 0.62236 D12 1.05139 -0.00001 -0.00018 -0.00006 -0.00024 1.05114 D13 1.04856 0.00003 0.00041 -0.00004 0.00038 1.04894 D14 -1.04690 -0.00004 -0.00042 -0.00010 -0.00052 -1.04742 D15 -3.14151 0.00000 0.00008 -0.00002 0.00006 -3.14146 D16 -2.71124 0.00000 0.00033 0.00000 0.00033 -2.71091 D17 2.71176 0.00000 -0.00011 -0.00001 -0.00011 2.71165 D18 3.14060 0.00000 -0.00015 -0.00001 -0.00016 3.14043 D19 1.54518 0.00000 -0.00297 -0.00092 -0.00390 1.54128 D20 -2.61033 -0.00003 -0.00576 -0.00060 -0.00631 -2.61665 D21 0.37061 0.00001 -0.00347 -0.00039 -0.00390 0.36671 D22 -0.53962 -0.00003 -0.00544 -0.00064 -0.00609 -0.54571 D23 0.60386 0.00000 0.00711 0.00073 0.00788 0.61174 D24 1.07429 -0.00002 0.00661 0.00055 0.00720 1.08149 D25 0.46010 0.00000 0.00820 0.00073 0.00898 0.46909 D26 -0.05104 0.00002 0.00932 0.00008 0.00945 -0.04160 D27 2.55032 -0.00002 0.00202 -0.00033 0.00168 2.55200 D28 2.97749 -0.00002 0.00286 -0.00021 0.00264 2.98013 D29 -1.87195 -0.00006 0.00404 -0.00112 0.00293 -1.86901 D30 -0.48504 -0.00002 0.00516 0.00069 0.00581 -0.47924 D31 -0.05787 -0.00002 0.00600 0.00081 0.00676 -0.05111 D32 1.37588 -0.00006 0.00718 -0.00011 0.00705 1.38293 D33 1.85617 0.00001 0.00037 -0.00023 0.00014 1.85632 D34 2.28334 0.00001 0.00121 -0.00012 0.00110 2.28445 D35 -2.56609 -0.00003 0.00239 -0.00103 0.00139 -2.56470 D36 1.01676 0.00006 0.00355 0.00093 0.00447 1.02123 D37 3.11400 0.00006 0.00334 0.00054 0.00385 3.11785 D38 -1.02918 0.00003 0.00294 0.00135 0.00426 -1.02491 D39 3.11688 0.00008 0.00522 0.00123 0.00644 3.12332 D40 -1.06906 0.00008 0.00501 0.00085 0.00582 -1.06324 D41 1.07095 0.00006 0.00460 0.00165 0.00623 1.07718 D42 -1.07233 0.00004 0.00479 0.00067 0.00544 -1.06688 D43 1.02491 0.00004 0.00458 0.00029 0.00482 1.02973 D44 -3.11826 0.00001 0.00418 0.00109 0.00524 -3.11303 D45 2.47274 -0.00002 -0.00469 -0.00048 -0.00513 2.46761 D46 -1.82777 0.00004 -0.00102 0.00025 -0.00076 -1.82853 D47 -1.36939 0.00002 -0.00174 0.00003 -0.00170 -1.37109 D48 -1.78393 0.00004 -0.00001 0.00024 0.00024 -1.78370 D49 -1.63780 0.00004 0.00023 -0.00118 -0.00102 -1.63882 D50 1.90308 -0.00001 -0.00237 0.00059 -0.00178 1.90130 D51 -2.52214 0.00003 -0.00141 0.00022 -0.00117 -2.52331 D52 1.29565 -0.00001 0.00467 0.00050 0.00522 1.30087 D53 1.27484 -0.00001 0.00064 0.00012 0.00079 1.27563 D54 -1.54917 0.00001 0.00260 0.00098 0.00360 -1.54557 D55 2.60709 0.00003 0.00545 0.00066 0.00605 2.61314 D56 -0.37286 -0.00002 0.00292 0.00030 0.00325 -0.36961 D57 0.53654 0.00003 0.00503 0.00062 0.00567 0.54221 D58 -0.60080 -0.00001 -0.00721 -0.00075 -0.00801 -0.60881 D59 -0.45739 0.00000 -0.00828 -0.00076 -0.00910 -0.46649 D60 -1.07144 0.00002 -0.00668 -0.00055 -0.00728 -1.07872 D61 0.05594 -0.00002 -0.00920 0.00003 -0.00922 0.04672 D62 -2.54973 0.00002 -0.00209 0.00034 -0.00175 -2.55148 D63 -2.97759 0.00002 -0.00295 0.00023 -0.00272 -2.98031 D64 1.87203 0.00006 -0.00341 0.00129 -0.00213 1.86990 D65 0.48572 0.00002 -0.00512 -0.00053 -0.00560 0.48012 D66 0.05786 0.00003 -0.00598 -0.00063 -0.00657 0.05129 D67 -1.37570 0.00006 -0.00644 0.00043 -0.00598 -1.38169 D68 -1.85718 -0.00001 -0.00066 0.00016 -0.00050 -1.85768 D69 -2.28504 -0.00001 -0.00152 0.00006 -0.00147 -2.28651 D70 2.56458 0.00003 -0.00198 0.00112 -0.00088 2.56370 D71 -3.11604 -0.00008 -0.00523 -0.00119 -0.00641 -3.12245 D72 1.07031 -0.00008 -0.00499 -0.00082 -0.00577 1.06454 D73 -1.06989 -0.00005 -0.00482 -0.00173 -0.00652 -1.07641 D74 -1.01532 -0.00006 -0.00369 -0.00094 -0.00463 -1.01995 D75 -3.11216 -0.00007 -0.00345 -0.00057 -0.00398 -3.11614 D76 1.03083 -0.00004 -0.00328 -0.00148 -0.00474 1.02609 D77 1.07357 -0.00004 -0.00485 -0.00065 -0.00548 1.06809 D78 -1.02326 -0.00004 -0.00460 -0.00029 -0.00483 -1.02810 D79 3.11972 -0.00001 -0.00444 -0.00120 -0.00559 3.11413 D80 1.82657 -0.00004 0.00051 -0.00029 0.00021 1.82678 D81 1.78228 -0.00004 -0.00047 -0.00029 -0.00076 1.78152 D82 1.36835 -0.00002 0.00127 -0.00005 0.00121 1.36957 D83 -2.47532 0.00003 0.00423 0.00044 0.00464 -2.47068 D84 -1.90238 0.00000 0.00179 -0.00065 0.00112 -1.90126 D85 1.64053 -0.00005 -0.00086 0.00111 0.00032 1.64085 D86 2.52124 -0.00004 0.00080 -0.00030 0.00048 2.52172 D87 -1.29363 0.00001 -0.00445 -0.00053 -0.00502 -1.29865 D88 -1.27517 0.00000 -0.00099 -0.00021 -0.00122 -1.27639 D89 0.52218 0.00001 -0.00068 0.00005 -0.00063 0.52154 D90 -0.52285 -0.00001 0.00069 -0.00006 0.00063 -0.52222 D91 -1.65185 0.00002 -0.00069 0.00018 -0.00051 -1.65236 D92 -2.52028 0.00003 -0.00026 0.00007 -0.00018 -2.52046 D93 2.52103 -0.00003 0.00026 -0.00012 0.00013 2.52116 D94 1.65268 -0.00002 0.00072 -0.00024 0.00049 1.65316 D95 -2.46160 0.00002 -0.00104 -0.00022 -0.00127 -2.46287 D96 -3.00577 0.00000 -0.00194 -0.00020 -0.00214 -3.00792 D97 -1.92082 0.00004 -0.00077 -0.00026 -0.00104 -1.92186 D98 2.46369 -0.00002 0.00126 0.00014 0.00140 2.46508 D99 1.91951 -0.00004 0.00035 0.00016 0.00052 1.92003 D100 3.00447 -0.00001 0.00152 0.00010 0.00162 3.00609 D101 -3.14090 0.00000 0.00067 0.00009 0.00077 -3.14014 D102 2.59811 -0.00002 -0.00023 0.00012 -0.00011 2.59800 D103 -2.60013 0.00002 0.00094 0.00005 0.00099 -2.59913 Item Value Threshold Converged? Maximum Force 0.000224 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.010176 0.001800 NO RMS Displacement 0.001818 0.001200 NO Predicted change in Energy=-3.859812D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.099201 0.325383 1.192653 2 1 0 1.189288 0.318811 1.167140 3 1 0 -0.273890 1.349709 1.167641 4 1 0 -0.254543 -0.176931 2.092653 5 6 0 -1.941701 -0.421018 0.017419 6 1 0 -2.295366 0.610396 0.021830 7 1 0 -2.312919 -0.944913 -0.862998 8 1 0 -2.265667 -0.930911 0.924352 9 6 0 0.078077 -1.847827 0.016518 10 1 0 -0.290905 -2.372347 -0.864483 11 1 0 1.168382 -1.837005 0.022057 12 1 0 -0.295054 -2.324520 0.922639 13 6 0 0.073760 0.290920 -1.264326 14 1 0 1.166704 0.297200 -1.229961 15 1 0 -0.285210 1.323213 -1.227334 16 6 0 -0.390991 -0.363661 -2.483742 17 7 0 -0.764521 -0.890717 -3.446807 18 7 0 -0.428031 -0.421261 -0.010947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090406 0.000000 3 H 1.090443 1.789872 0.000000 4 H 1.089704 1.785213 1.785120 0.000000 5 C 2.470540 3.416474 2.690739 2.685642 0.000000 6 H 2.680673 3.679616 2.438407 3.012168 1.090374 7 H 3.414333 4.240744 3.680546 3.682741 1.089680 8 H 2.691256 3.682047 3.037695 2.445002 1.089712 9 C 2.471150 2.693147 3.416606 2.685678 2.472910 10 H 3.414929 3.682499 4.240697 3.683182 2.703805 11 H 2.681299 2.441146 3.680714 3.011301 3.417258 12 H 2.692644 3.041423 3.682449 2.445958 2.674731 13 C 2.457353 2.675296 2.675137 3.405287 2.492350 14 H 2.647530 2.397305 2.988575 3.644792 3.425489 15 H 2.645708 2.986047 2.395148 3.643308 2.708453 16 C 3.772393 4.036334 4.035089 4.582236 2.943433 17 N 4.873346 5.154497 5.152994 5.608492 3.688798 18 N 1.511325 2.133382 2.132877 2.124837 1.513935 6 7 8 9 10 6 H 0.000000 7 H 1.789473 0.000000 8 H 1.786353 1.788029 0.000000 9 C 3.417034 2.702899 2.675451 0.000000 10 H 3.701374 2.475098 3.029415 1.089694 0.000000 11 H 4.241147 3.701163 3.664402 1.090373 1.789431 12 H 3.664211 3.027143 2.413600 1.089734 1.787768 13 C 2.714594 2.717459 3.428717 2.492954 2.717691 14 H 3.694727 3.712854 4.234442 2.709236 3.063442 15 H 2.471689 3.064105 3.692295 3.425586 3.713334 16 C 3.294438 2.580402 3.930813 2.945178 2.582021 17 N 4.077777 3.012730 4.621913 3.690617 3.014620 18 N 2.133620 2.133777 2.124014 1.513932 2.134025 11 12 13 14 15 11 H 0.000000 12 H 1.786160 0.000000 13 C 2.716808 3.429194 0.000000 14 H 2.474344 3.693757 1.093503 0.000000 15 H 3.696063 4.234199 1.093552 1.777854 0.000000 16 C 3.298699 3.931617 1.459947 2.105972 2.106014 17 N 4.082229 4.622581 2.619580 3.170991 3.171322 18 N 2.134000 2.124067 1.526419 2.131985 2.131475 16 17 18 16 C 0.000000 17 N 1.159658 0.000000 18 N 2.473743 3.484070 0.000000 Symmetry turned off by external request. Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4795880 1.7525050 1.7353687 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.8115056680 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 160 RedAO= T NBF= 160 NBsUse= 160 1.00D-06 NBFU= 160 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UB3LYP) = -306.393753951 A.U. after 8 cycles Convg = 0.4516D-08 -V/T = 2.0099 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014530 0.000023964 0.000085299 2 1 -0.000004261 -0.000001506 -0.000012970 3 1 0.000002604 -0.000006803 -0.000011663 4 1 -0.000006529 -0.000014674 0.000005490 5 6 -0.000067265 -0.000018194 0.000064099 6 1 0.000160939 0.000104363 -0.000178506 7 1 -0.000038080 -0.000043665 0.000037689 8 1 -0.000060908 0.000001582 0.000001381 9 6 -0.000009820 -0.000056177 0.000079372 10 1 -0.000022022 -0.000036495 0.000023657 11 1 0.000053659 0.000204837 -0.000198289 12 1 0.000039913 -0.000072343 -0.000006214 13 6 -0.000090372 -0.000104644 0.000156823 14 1 0.000021661 0.000022849 0.000047488 15 1 0.000027003 0.000036317 0.000037294 16 6 0.000219528 0.000276342 -0.000304740 17 7 -0.000141570 -0.000169285 0.000273182 18 7 -0.000099009 -0.000146467 -0.000099391 ------------------------------------------------------------------- Cartesian Forces: Max 0.000304740 RMS 0.000108019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000086786 RMS 0.000026678 Search for a local minimum. Step number 20 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 DE= -8.69D-06 DEPred=-3.86D-06 R= 2.25D+00 SS= 1.41D+00 RLast= 5.42D-02 DXNew= 2.4301D+00 1.6274D-01 Trust test= 2.25D+00 RLast= 5.42D-02 DXMaxT set to 1.44D+00 ITU= 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 0 0 1 0 1 0 Eigenvalues --- 0.00120 0.00664 0.00776 0.00899 0.01104 Eigenvalues --- 0.01266 0.01818 0.01921 0.02132 0.02267 Eigenvalues --- 0.02744 0.03077 0.03224 0.03379 0.03979 Eigenvalues --- 0.04003 0.04361 0.04483 0.04764 0.05016 Eigenvalues --- 0.05422 0.05752 0.06078 0.06630 0.06847 Eigenvalues --- 0.07299 0.07889 0.08608 0.08675 0.15153 Eigenvalues --- 0.16000 0.16042 0.16530 0.17884 0.19928 Eigenvalues --- 0.22410 0.24062 0.24773 0.25147 0.29246 Eigenvalues --- 0.29573 0.33130 0.33161 0.33976 0.34312 Eigenvalues --- 0.34476 0.37843 0.91628 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-8.51781990D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.97623 -1.20510 0.19404 0.09067 -0.05585 Iteration 1 RMS(Cart)= 0.00133356 RMS(Int)= 0.00000658 Iteration 2 RMS(Cart)= 0.00000178 RMS(Int)= 0.00000610 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000610 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06057 0.00000 -0.00002 -0.00002 -0.00004 2.06053 R2 2.06064 -0.00001 -0.00002 -0.00002 -0.00004 2.06060 R3 2.05924 0.00001 -0.00004 0.00013 0.00009 2.05934 R4 2.85599 0.00006 0.00080 -0.00021 0.00059 2.85658 R5 2.06051 0.00004 0.00012 -0.00004 0.00008 2.06059 R6 2.05920 -0.00002 -0.00004 0.00006 0.00002 2.05921 R7 2.05926 0.00002 0.00018 0.00004 0.00023 2.05948 R8 4.70986 0.00000 -0.00083 0.00014 -0.00069 4.70917 R9 5.11823 -0.00001 -0.00163 0.00019 -0.00144 5.11679 R10 5.56228 0.00002 0.00048 -0.00019 0.00030 5.56258 R11 2.86092 0.00002 0.00013 -0.00022 -0.00009 2.86083 R12 5.12984 -0.00008 -0.00362 -0.00163 -0.00525 5.12459 R13 5.13525 0.00002 0.00364 0.00136 0.00500 5.14025 R14 4.87625 0.00007 0.00521 0.00116 0.00637 4.88262 R15 5.69323 -0.00007 0.00423 -0.00154 0.00270 5.69593 R16 2.05922 -0.00002 -0.00002 0.00006 0.00003 2.05925 R17 2.06051 0.00005 0.00012 -0.00004 0.00009 2.06059 R18 2.05930 0.00002 0.00018 0.00004 0.00022 2.05952 R19 4.71100 0.00000 -0.00118 0.00005 -0.00113 4.70987 R20 5.11971 -0.00001 -0.00228 -0.00009 -0.00236 5.11735 R21 5.56558 0.00002 0.00041 -0.00028 0.00013 5.56571 R22 2.86092 0.00002 0.00004 -0.00021 -0.00017 2.86074 R23 5.13569 0.00002 0.00321 0.00120 0.00440 5.14009 R24 4.87931 0.00006 0.00499 0.00096 0.00595 4.88526 R25 5.69681 -0.00007 0.00454 -0.00162 0.00292 5.69973 R26 5.13402 -0.00009 -0.00426 -0.00186 -0.00612 5.12791 R27 2.06642 0.00002 -0.00007 -0.00004 -0.00011 2.06631 R28 2.06651 0.00001 -0.00007 -0.00004 -0.00011 2.06641 R29 2.75890 -0.00002 0.00047 -0.00018 0.00028 2.75918 R30 2.88451 -0.00001 0.00007 -0.00020 -0.00013 2.88439 R31 4.02887 0.00000 0.00033 -0.00016 0.00017 4.02904 R32 4.02790 0.00001 0.00046 -0.00011 0.00036 4.02826 R33 2.19144 -0.00002 -0.00001 -0.00006 -0.00007 2.19137 R34 4.67470 0.00000 0.00108 -0.00098 0.00011 4.67480 A1 1.92535 0.00001 -0.00011 0.00016 0.00006 1.92541 A2 1.91886 0.00001 0.00008 0.00009 0.00017 1.91902 A3 1.90407 -0.00001 0.00001 -0.00022 -0.00022 1.90385 A4 1.91866 0.00001 0.00009 0.00010 0.00018 1.91884 A5 1.90334 -0.00001 0.00001 -0.00023 -0.00022 1.90312 A6 1.89312 -0.00001 -0.00007 0.00010 0.00003 1.89315 A7 1.92576 -0.00001 0.00024 -0.00006 0.00019 1.92595 A8 1.92071 0.00004 -0.00004 0.00032 0.00029 1.92100 A9 1.14950 -0.00005 -0.00166 -0.00089 -0.00254 1.14696 A10 1.72732 -0.00006 -0.00221 -0.00090 -0.00311 1.72420 A11 1.90130 -0.00003 -0.00017 -0.00052 -0.00069 1.90061 A12 1.92431 -0.00002 -0.00144 0.00014 -0.00130 1.92301 A13 1.71798 0.00002 0.00265 0.00075 0.00339 1.72136 A14 1.90222 0.00000 0.00104 0.00016 0.00119 1.90341 A15 2.50157 0.00001 0.00066 -0.00020 0.00047 2.50204 A16 2.63203 0.00002 0.00221 0.00050 0.00271 2.63475 A17 1.88890 0.00001 0.00039 -0.00004 0.00034 1.88923 A18 0.75934 0.00000 -0.00013 0.00005 -0.00008 0.75927 A19 2.10505 -0.00001 -0.00270 -0.00052 -0.00324 2.10180 A20 0.94440 0.00000 -0.00065 0.00002 -0.00065 0.94375 A21 1.92567 -0.00001 0.00013 -0.00005 0.00010 1.92577 A22 1.92384 -0.00001 -0.00147 0.00016 -0.00130 1.92254 A23 1.71650 0.00002 0.00261 0.00071 0.00331 1.71981 A24 1.90255 0.00000 0.00102 0.00011 0.00113 1.90368 A25 1.92038 0.00004 0.00001 0.00031 0.00033 1.92071 A26 1.15128 -0.00006 -0.00188 -0.00099 -0.00287 1.14841 A27 1.73004 -0.00006 -0.00230 -0.00097 -0.00328 1.72676 A28 1.90183 -0.00004 -0.00020 -0.00055 -0.00076 1.90107 A29 2.50128 0.00001 0.00091 -0.00011 0.00079 2.50207 A30 2.62966 0.00002 0.00227 0.00058 0.00286 2.63252 A31 1.88895 0.00001 0.00053 0.00001 0.00053 1.88948 A32 0.75893 0.00000 -0.00002 0.00006 0.00004 0.75897 A33 2.10502 -0.00001 -0.00267 -0.00047 -0.00316 2.10186 A34 0.94396 0.00000 -0.00065 0.00004 -0.00063 0.94333 A35 1.03806 0.00002 0.00100 0.00004 0.00104 1.03911 A36 1.08818 0.00001 0.00019 -0.00006 0.00013 1.08831 A37 1.42890 0.00004 0.00154 0.00021 0.00175 1.43065 A38 2.48770 0.00001 0.00053 -0.00013 0.00039 2.48810 A39 0.67140 0.00001 0.00007 0.00001 0.00007 0.67147 A40 1.42938 0.00004 0.00148 0.00019 0.00168 1.43105 A41 1.49925 0.00003 0.00048 0.00006 0.00054 1.49979 A42 1.79207 0.00006 0.00218 0.00038 0.00256 1.79463 A43 2.59968 0.00001 0.00113 -0.00012 0.00101 2.60070 A44 1.14438 -0.00002 -0.00077 -0.00009 -0.00085 1.14353 A45 1.74232 0.00001 -0.00023 -0.00012 -0.00035 1.74196 A46 0.90074 0.00003 0.00103 0.00014 0.00117 0.90190 A47 1.08771 0.00001 0.00016 -0.00006 0.00010 1.08781 A48 0.94561 0.00001 -0.00027 -0.00007 -0.00034 0.94527 A49 1.49847 0.00003 0.00051 0.00008 0.00059 1.49906 A50 2.63788 0.00001 -0.00046 -0.00007 -0.00053 2.63736 A51 1.70722 0.00000 -0.00009 0.00016 0.00007 1.70729 A52 0.89928 0.00000 -0.00052 -0.00038 -0.00090 0.89838 A53 2.48659 0.00001 0.00070 -0.00007 0.00063 2.48722 A54 0.67107 0.00001 0.00012 0.00004 0.00016 0.67122 A55 1.70633 -0.00001 -0.00023 0.00007 -0.00017 1.70616 A56 2.63841 0.00001 -0.00027 0.00003 -0.00025 2.63817 A57 0.89932 0.00000 -0.00043 -0.00035 -0.00077 0.89854 A58 1.14496 -0.00003 -0.00100 -0.00021 -0.00120 1.14376 A59 2.59752 0.00001 0.00125 -0.00013 0.00112 2.59864 A60 1.74423 0.00001 -0.00008 -0.00012 -0.00020 1.74403 A61 0.89978 0.00003 0.00117 0.00019 0.00136 0.90114 A62 1.89822 -0.00001 0.00068 -0.00027 0.00041 1.89863 A63 1.92516 -0.00001 -0.00067 0.00027 -0.00041 1.92476 A64 1.92517 -0.00001 -0.00090 0.00031 -0.00059 1.92458 A65 0.86678 0.00001 0.00054 0.00009 0.00063 0.86741 A66 1.01498 0.00001 0.00002 0.00005 0.00007 1.01505 A67 2.12602 -0.00007 -0.00024 -0.00132 -0.00156 2.12446 A68 1.01443 0.00001 0.00000 0.00006 0.00007 1.01450 A69 1.00004 0.00001 -0.00071 -0.00004 -0.00074 0.99930 A70 0.87075 0.00000 -0.00031 -0.00002 -0.00033 0.87042 A71 2.12620 -0.00007 0.00005 -0.00126 -0.00121 2.12498 A72 0.87053 0.00000 -0.00031 -0.00002 -0.00032 0.87021 A73 2.52309 -0.00008 -0.00043 -0.00158 -0.00200 2.52109 A74 0.84632 0.00003 -0.00035 0.00041 0.00008 0.84640 A75 1.91112 -0.00001 -0.00055 -0.00029 -0.00084 1.91028 A76 1.91182 -0.00001 -0.00051 -0.00029 -0.00080 1.91102 A77 1.88468 0.00000 0.00061 -0.00035 0.00026 1.88494 A78 1.59872 0.00000 0.00084 -0.00036 0.00048 1.59920 A79 1.59757 0.00000 0.00085 -0.00038 0.00046 1.59804 A80 2.46443 -0.00001 0.00047 -0.00015 0.00031 2.46475 A81 1.91140 0.00003 0.00180 0.00037 0.00217 1.91357 A82 2.43185 -0.00001 -0.00071 0.00029 -0.00042 2.43144 A83 2.43281 -0.00001 -0.00092 0.00022 -0.00070 2.43211 A84 0.86028 0.00000 0.00010 -0.00007 0.00003 0.86031 A85 0.93899 0.00000 -0.00033 0.00020 -0.00013 0.93886 A86 0.93909 -0.00001 -0.00042 0.00022 -0.00021 0.93888 A87 3.07022 -0.00001 -0.00169 -0.00057 -0.00225 3.06796 A88 3.64035 0.00000 0.00113 0.00087 0.00200 3.64235 A89 3.13595 -0.00005 -0.00027 -0.00079 -0.00106 3.13490 A90 2.57972 -0.00001 -0.00067 -0.00091 -0.00159 2.57813 A91 2.98275 0.00002 0.00200 0.00035 0.00232 2.98507 A92 3.13354 -0.00009 -0.00082 -0.00137 -0.00218 3.13136 D1 3.13889 0.00002 0.00070 0.00001 0.00071 3.13960 D2 1.04253 -0.00001 -0.00085 -0.00009 -0.00094 1.04159 D3 -1.05151 0.00000 0.00002 -0.00001 0.00001 -1.05149 D4 -0.62096 0.00000 0.00010 -0.00003 0.00007 -0.62089 D5 -1.48158 0.00000 -0.00002 0.00005 0.00003 -1.48155 D6 -1.05280 0.00000 -0.00009 0.00000 -0.00010 -1.05289 D7 -1.04035 0.00001 0.00058 -0.00007 0.00051 -1.03984 D8 -3.13671 -0.00002 -0.00097 -0.00017 -0.00114 -3.13785 D9 1.05244 0.00000 -0.00010 -0.00008 -0.00018 1.05225 D10 1.48298 0.00000 -0.00002 -0.00011 -0.00013 1.48286 D11 0.62236 0.00000 -0.00014 -0.00002 -0.00017 0.62220 D12 1.05114 0.00000 -0.00022 -0.00008 -0.00029 1.05085 D13 1.04894 0.00001 0.00064 -0.00002 0.00062 1.04956 D14 -1.04742 -0.00001 -0.00091 -0.00013 -0.00103 -1.04845 D15 -3.14146 0.00000 -0.00004 -0.00004 -0.00008 -3.14153 D16 -2.71091 0.00000 0.00004 -0.00007 -0.00002 -2.71093 D17 2.71165 0.00000 -0.00008 0.00002 -0.00006 2.71159 D18 3.14043 0.00000 -0.00015 -0.00003 -0.00019 3.14025 D19 1.54128 -0.00005 -0.00273 -0.00059 -0.00331 1.53797 D20 -2.61665 -0.00001 -0.00357 -0.00013 -0.00368 -2.62033 D21 0.36671 0.00000 -0.00185 0.00011 -0.00175 0.36496 D22 -0.54571 -0.00001 -0.00331 -0.00001 -0.00332 -0.54902 D23 0.61174 0.00001 0.00339 0.00131 0.00470 0.61644 D24 1.08149 0.00000 0.00301 0.00122 0.00425 1.08573 D25 0.46909 0.00001 0.00387 0.00136 0.00523 0.47432 D26 -0.04160 0.00000 0.00381 0.00103 0.00484 -0.03675 D27 2.55200 -0.00002 0.00023 -0.00025 -0.00002 2.55199 D28 2.98013 -0.00002 0.00055 -0.00016 0.00039 2.98052 D29 -1.86901 -0.00006 0.00067 -0.00102 -0.00034 -1.86935 D30 -0.47924 0.00000 0.00086 0.00127 0.00212 -0.47712 D31 -0.05111 -0.00001 0.00117 0.00136 0.00253 -0.04858 D32 1.38293 -0.00004 0.00130 0.00050 0.00179 1.38473 D33 1.85632 0.00000 -0.00017 -0.00012 -0.00028 1.85604 D34 2.28445 -0.00001 0.00015 -0.00002 0.00013 2.28458 D35 -2.56470 -0.00004 0.00028 -0.00089 -0.00060 -2.56530 D36 1.02123 0.00004 0.00263 0.00076 0.00339 1.02462 D37 3.11785 0.00005 0.00277 0.00046 0.00323 3.12108 D38 -1.02491 0.00006 0.00262 0.00155 0.00418 -1.02074 D39 3.12332 0.00002 0.00346 0.00046 0.00392 3.12725 D40 -1.06324 0.00002 0.00360 0.00017 0.00376 -1.05948 D41 1.07718 0.00004 0.00345 0.00126 0.00471 1.08189 D42 -1.06688 0.00001 0.00255 0.00069 0.00324 -1.06364 D43 1.02973 0.00001 0.00269 0.00039 0.00308 1.03282 D44 -3.11303 0.00002 0.00254 0.00149 0.00403 -3.10900 D45 2.46761 -0.00002 -0.00257 -0.00007 -0.00264 2.46497 D46 -1.82853 0.00002 0.00001 0.00039 0.00041 -1.82812 D47 -1.37109 0.00001 -0.00051 0.00029 -0.00021 -1.37130 D48 -1.78370 0.00003 0.00049 0.00046 0.00095 -1.78274 D49 -1.63882 0.00000 0.00002 -0.00030 -0.00028 -1.63911 D50 1.90130 0.00002 -0.00085 0.00057 -0.00027 1.90103 D51 -2.52331 0.00002 -0.00031 0.00056 0.00025 -2.52306 D52 1.30087 0.00000 0.00228 -0.00005 0.00224 1.30311 D53 1.27563 0.00000 0.00009 0.00014 0.00023 1.27586 D54 -1.54557 0.00005 0.00257 0.00067 0.00323 -1.54234 D55 2.61314 0.00001 0.00344 0.00020 0.00362 2.61676 D56 -0.36961 -0.00001 0.00145 -0.00015 0.00130 -0.36831 D57 0.54221 0.00001 0.00305 0.00002 0.00306 0.54527 D58 -0.60881 -0.00001 -0.00340 -0.00138 -0.00479 -0.61360 D59 -0.46649 -0.00001 -0.00388 -0.00143 -0.00532 -0.47181 D60 -1.07872 0.00000 -0.00298 -0.00127 -0.00427 -1.08299 D61 0.04672 0.00000 -0.00373 -0.00096 -0.00470 0.04202 D62 -2.55148 0.00002 -0.00027 0.00027 0.00000 -2.55148 D63 -2.98031 0.00002 -0.00058 0.00019 -0.00040 -2.98071 D64 1.86990 0.00006 -0.00012 0.00116 0.00104 1.87093 D65 0.48012 0.00001 -0.00055 -0.00118 -0.00171 0.47841 D66 0.05129 0.00001 -0.00087 -0.00126 -0.00211 0.04918 D67 -1.38169 0.00005 -0.00040 -0.00029 -0.00068 -1.38236 D68 -1.85768 0.00000 -0.00001 0.00007 0.00006 -1.85761 D69 -2.28651 0.00001 -0.00032 -0.00001 -0.00034 -2.28684 D70 2.56370 0.00004 0.00014 0.00096 0.00110 2.56480 D71 -3.12245 -0.00002 -0.00340 -0.00045 -0.00385 -3.12631 D72 1.06454 -0.00002 -0.00352 -0.00015 -0.00367 1.06087 D73 -1.07641 -0.00004 -0.00353 -0.00136 -0.00489 -1.08131 D74 -1.01995 -0.00004 -0.00273 -0.00078 -0.00351 -1.02347 D75 -3.11614 -0.00005 -0.00285 -0.00048 -0.00333 -3.11947 D76 1.02609 -0.00006 -0.00287 -0.00169 -0.00456 1.02153 D77 1.06809 -0.00001 -0.00253 -0.00072 -0.00324 1.06485 D78 -1.02810 -0.00001 -0.00264 -0.00042 -0.00306 -1.03116 D79 3.11413 -0.00003 -0.00266 -0.00163 -0.00428 3.10985 D80 1.82678 -0.00002 -0.00034 -0.00042 -0.00076 1.82602 D81 1.78152 -0.00003 -0.00080 -0.00049 -0.00130 1.78022 D82 1.36957 -0.00001 0.00025 -0.00030 -0.00005 1.36951 D83 -2.47068 0.00002 0.00226 0.00005 0.00231 -2.46837 D84 -1.90126 -0.00002 0.00040 -0.00060 -0.00021 -1.90147 D85 1.64085 0.00000 -0.00058 0.00028 -0.00031 1.64055 D86 2.52172 -0.00002 -0.00012 -0.00062 -0.00074 2.52098 D87 -1.29865 0.00000 -0.00217 0.00002 -0.00215 -1.30080 D88 -1.27639 0.00000 -0.00037 -0.00019 -0.00057 -1.27696 D89 0.52154 0.00000 -0.00008 -0.00020 -0.00029 0.52126 D90 -0.52222 0.00000 0.00011 0.00020 0.00031 -0.52191 D91 -1.65236 0.00001 -0.00004 0.00024 0.00020 -1.65216 D92 -2.52046 0.00001 0.00007 0.00015 0.00021 -2.52024 D93 2.52116 -0.00001 -0.00010 -0.00016 -0.00026 2.52090 D94 1.65316 -0.00001 0.00002 -0.00027 -0.00025 1.65292 D95 -2.46287 0.00001 -0.00029 -0.00004 -0.00033 -2.46320 D96 -3.00792 0.00000 -0.00068 0.00009 -0.00060 -3.00851 D97 -1.92186 0.00001 -0.00021 -0.00020 -0.00041 -1.92227 D98 2.46508 -0.00001 0.00033 0.00000 0.00033 2.46541 D99 1.92003 -0.00001 -0.00006 0.00012 0.00006 1.92010 D100 3.00609 0.00000 0.00041 -0.00016 0.00025 3.00634 D101 -3.14014 0.00000 0.00052 0.00009 0.00060 -3.13953 D102 2.59800 0.00000 0.00012 0.00021 0.00033 2.59833 D103 -2.59913 0.00000 0.00059 -0.00007 0.00052 -2.59861 Item Value Threshold Converged? Maximum Force 0.000087 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.008393 0.001800 NO RMS Displacement 0.001334 0.001200 NO Predicted change in Energy=-2.427318D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.098328 0.324288 1.193412 2 1 0 1.188404 0.317560 1.168290 3 1 0 -0.274651 1.348634 1.168533 4 1 0 -0.256008 -0.178531 2.092957 5 6 0 -1.942009 -0.419900 0.016882 6 1 0 -2.293958 0.612157 0.018106 7 1 0 -2.314799 -0.946332 -0.861365 8 1 0 -2.267034 -0.926874 0.925214 9 6 0 0.079287 -1.847640 0.015956 10 1 0 -0.291492 -2.374428 -0.862954 11 1 0 1.169629 -1.834831 0.018190 12 1 0 -0.290612 -2.324580 0.923414 13 6 0 0.073929 0.290924 -1.264025 14 1 0 1.166820 0.296842 -1.229697 15 1 0 -0.285091 1.323148 -1.227299 16 6 0 -0.390555 -0.363099 -2.484017 17 7 0 -0.765191 -0.891096 -3.446092 18 7 0 -0.428384 -0.421722 -0.011201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090385 0.000000 3 H 1.090421 1.789872 0.000000 4 H 1.089754 1.785340 1.785256 0.000000 5 C 2.470024 3.416003 2.689628 2.685321 0.000000 6 H 2.680904 3.679205 2.437926 3.013874 1.090417 7 H 3.414640 4.241385 3.680973 3.681869 1.089688 8 H 2.689289 3.680727 3.034260 2.442922 1.089831 9 C 2.470635 2.691859 3.416120 2.685570 2.474689 10 H 3.415211 3.682776 4.241275 3.682476 2.705272 11 H 2.681534 2.440465 3.680174 3.013375 3.418234 12 H 2.690850 3.037821 3.681418 2.444290 2.678940 13 C 2.457784 2.675616 2.675369 3.405668 2.491987 14 H 2.648374 2.398174 2.989250 3.645607 3.425274 15 H 2.646616 2.986845 2.395991 3.644172 2.707689 16 C 3.772928 4.036800 4.035416 4.582670 2.943592 17 N 4.873173 5.154600 5.152842 5.607859 3.687697 18 N 1.511638 2.133481 2.132971 2.125168 1.513887 6 7 8 9 10 6 H 0.000000 7 H 1.789634 0.000000 8 H 1.786669 1.787324 0.000000 9 C 3.418025 2.704385 2.679512 0.000000 10 H 3.702137 2.476536 3.032445 1.089708 0.000000 11 H 4.240776 3.701930 3.668478 1.090419 1.789541 12 H 3.668433 3.030237 2.420708 1.089852 1.787063 13 C 2.711815 2.720103 3.428689 2.492356 2.720017 14 H 3.692346 3.715215 4.234676 2.707985 3.065429 15 H 2.468216 3.066620 3.691072 3.425252 3.715488 16 C 3.291608 2.583771 3.932159 2.945247 2.585170 17 N 4.074010 3.014157 4.622243 3.689701 3.016167 18 N 2.133103 2.134609 2.124308 1.513840 2.134779 11 12 13 14 15 11 H 0.000000 12 H 1.786502 0.000000 13 C 2.713571 3.429088 0.000000 14 H 2.470073 3.692134 1.093446 0.000000 15 H 3.693276 4.234562 1.093495 1.778020 0.000000 16 C 3.295635 3.932936 1.460093 2.105768 2.105680 17 N 4.078654 4.623060 2.619677 3.171162 3.171185 18 N 2.133398 2.124466 1.526352 2.132075 2.131665 16 17 18 16 C 0.000000 17 N 1.159621 0.000000 18 N 2.473800 3.483134 0.000000 Symmetry turned off by external request. Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4793032 1.7522687 1.7359581 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.8062435389 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 160 RedAO= T NBF= 160 NBsUse= 160 1.00D-06 NBFU= 160 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UB3LYP) = -306.393758929 A.U. after 8 cycles Convg = 0.3410D-08 -V/T = 2.0099 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020241 0.000029723 -0.000043010 2 1 0.000008035 0.000007526 0.000003804 3 1 0.000005740 0.000007696 0.000006195 4 1 0.000002734 -0.000001510 -0.000043312 5 6 -0.000164516 -0.000227164 0.000162841 6 1 0.000119351 0.000041908 -0.000153589 7 1 0.000086421 0.000019313 -0.000056741 8 1 0.000016490 0.000067183 -0.000005347 9 6 -0.000163789 -0.000240834 0.000164344 10 1 -0.000007634 0.000097408 -0.000063592 11 1 0.000006394 0.000140563 -0.000163800 12 1 0.000074334 0.000032264 -0.000007659 13 6 -0.000106700 -0.000114791 -0.000044173 14 1 0.000052552 0.000060920 0.000094644 15 1 0.000051557 0.000079104 0.000101151 16 6 0.000170393 0.000218641 -0.000082797 17 7 -0.000130148 -0.000165177 0.000168003 18 7 -0.000041455 -0.000052773 -0.000036959 ------------------------------------------------------------------- Cartesian Forces: Max 0.000240834 RMS 0.000102535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000070592 RMS 0.000022207 Search for a local minimum. Step number 21 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 21 DE= -4.98D-06 DEPred=-2.43D-06 R= 2.05D+00 SS= 1.41D+00 RLast= 3.09D-02 DXNew= 2.4301D+00 9.2714D-02 Trust test= 2.05D+00 RLast= 3.09D-02 DXMaxT set to 1.44D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 0 0 1 0 1 ITU= 0 Eigenvalues --- 0.00102 0.00656 0.00688 0.00895 0.00951 Eigenvalues --- 0.01265 0.01434 0.01821 0.01938 0.02269 Eigenvalues --- 0.02673 0.03118 0.03222 0.03446 0.03981 Eigenvalues --- 0.04003 0.04351 0.04517 0.04744 0.05015 Eigenvalues --- 0.05424 0.05630 0.06075 0.06234 0.07002 Eigenvalues --- 0.07296 0.07886 0.08592 0.09384 0.15075 Eigenvalues --- 0.16000 0.16059 0.16563 0.17807 0.19905 Eigenvalues --- 0.22414 0.24034 0.24782 0.25169 0.29257 Eigenvalues --- 0.29558 0.33150 0.33161 0.33982 0.34312 Eigenvalues --- 0.34497 0.38742 0.91793 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-5.51733400D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.31587 -1.69226 0.19086 0.30725 -0.12172 Iteration 1 RMS(Cart)= 0.00120730 RMS(Int)= 0.00001660 Iteration 2 RMS(Cart)= 0.00000164 RMS(Int)= 0.00001641 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001641 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06053 0.00001 -0.00003 0.00002 -0.00001 2.06052 R2 2.06060 0.00001 -0.00003 0.00002 -0.00001 2.06059 R3 2.05934 -0.00004 0.00004 -0.00004 0.00000 2.05934 R4 2.85658 -0.00003 0.00052 -0.00005 0.00047 2.85705 R5 2.06059 0.00002 0.00000 0.00004 0.00004 2.06063 R6 2.05921 -0.00001 -0.00003 0.00006 0.00004 2.05925 R7 2.05948 -0.00004 0.00009 -0.00007 0.00002 2.05950 R8 4.70917 0.00001 -0.00049 0.00016 -0.00032 4.70885 R9 5.11679 0.00003 -0.00070 -0.00001 -0.00072 5.11608 R10 5.56258 0.00001 0.00075 -0.00057 0.00019 5.56277 R11 2.86083 0.00002 -0.00007 0.00003 -0.00003 2.86080 R12 5.12459 -0.00006 -0.00524 -0.00059 -0.00585 5.11874 R13 5.14025 -0.00001 0.00227 0.00054 0.00279 5.14304 R14 4.88262 0.00001 0.00371 -0.00007 0.00364 4.88626 R15 5.69593 -0.00007 -0.00056 -0.00212 -0.00267 5.69327 R16 2.05925 -0.00001 -0.00003 0.00006 0.00004 2.05929 R17 2.06059 0.00002 0.00000 0.00004 0.00004 2.06064 R18 2.05952 -0.00004 0.00009 -0.00007 0.00002 2.05954 R19 4.70987 0.00002 -0.00081 0.00011 -0.00069 4.70918 R20 5.11735 0.00002 -0.00142 -0.00018 -0.00160 5.11575 R21 5.56571 0.00002 0.00056 -0.00057 -0.00001 5.56570 R22 2.86074 0.00002 -0.00014 0.00005 -0.00008 2.86067 R23 5.14009 -0.00002 0.00181 0.00046 0.00225 5.14233 R24 4.88526 0.00000 0.00331 -0.00012 0.00319 4.88845 R25 5.69973 -0.00007 -0.00057 -0.00212 -0.00266 5.69707 R26 5.12791 -0.00006 -0.00594 -0.00074 -0.00669 5.12122 R27 2.06631 0.00003 0.00002 0.00005 0.00007 2.06638 R28 2.06641 0.00003 0.00002 0.00005 0.00006 2.06646 R29 2.75918 -0.00002 0.00033 -0.00043 -0.00010 2.75908 R30 2.88439 -0.00001 -0.00021 0.00039 0.00019 2.88458 R31 4.02904 -0.00001 -0.00019 0.00006 -0.00013 4.02891 R32 4.02826 -0.00001 -0.00007 0.00009 0.00002 4.02828 R33 2.19137 0.00004 -0.00011 0.00011 -0.00003 2.19134 R34 4.67480 -0.00001 0.00034 -0.00027 0.00009 4.67489 A1 1.92541 -0.00001 0.00004 -0.00004 0.00001 1.92541 A2 1.91902 0.00001 0.00020 -0.00019 0.00001 1.91903 A3 1.90385 0.00002 -0.00018 0.00016 -0.00002 1.90383 A4 1.91884 0.00001 0.00022 -0.00020 0.00003 1.91887 A5 1.90312 0.00002 -0.00017 0.00016 -0.00002 1.90310 A6 1.89315 -0.00004 -0.00013 0.00012 -0.00001 1.89314 A7 1.92595 -0.00002 0.00026 -0.00041 -0.00012 1.92583 A8 1.92100 0.00003 0.00105 -0.00014 0.00089 1.92190 A9 1.14696 -0.00005 -0.00259 -0.00040 -0.00298 1.14398 A10 1.72420 -0.00005 -0.00289 -0.00070 -0.00359 1.72061 A11 1.90061 -0.00003 -0.00121 0.00004 -0.00118 1.89943 A12 1.92301 0.00001 -0.00069 0.00038 -0.00033 1.92268 A13 1.72136 0.00000 0.00207 0.00038 0.00245 1.72381 A14 1.90341 -0.00001 0.00020 0.00009 0.00026 1.90367 A15 2.50204 0.00001 0.00044 0.00015 0.00062 2.50265 A16 2.63475 0.00002 0.00179 0.00082 0.00261 2.63735 A17 1.88923 0.00001 0.00038 0.00005 0.00048 1.88972 A18 0.75927 0.00000 0.00009 0.00004 0.00014 0.75941 A19 2.10180 0.00003 -0.00133 -0.00004 -0.00137 2.10043 A20 0.94375 0.00001 -0.00008 0.00013 0.00005 0.94380 A21 1.92577 -0.00001 0.00023 -0.00042 -0.00015 1.92562 A22 1.92254 0.00001 -0.00069 0.00041 -0.00030 1.92224 A23 1.71981 0.00000 0.00198 0.00036 0.00235 1.72216 A24 1.90368 -0.00001 0.00012 0.00007 0.00016 1.90384 A25 1.92071 0.00004 0.00107 -0.00015 0.00091 1.92161 A26 1.14841 -0.00005 -0.00286 -0.00047 -0.00333 1.14509 A27 1.72676 -0.00005 -0.00306 -0.00074 -0.00380 1.72296 A28 1.90107 -0.00004 -0.00129 0.00002 -0.00129 1.89978 A29 2.50207 0.00001 0.00070 0.00018 0.00091 2.50299 A30 2.63252 0.00002 0.00196 0.00087 0.00282 2.63535 A31 1.88948 0.00001 0.00054 0.00007 0.00067 1.89015 A32 0.75897 0.00000 0.00015 0.00005 0.00021 0.75918 A33 2.10186 0.00003 -0.00124 -0.00002 -0.00126 2.10060 A34 0.94333 0.00001 -0.00005 0.00013 0.00009 0.94343 A35 1.03911 0.00000 0.00076 -0.00003 0.00073 1.03984 A36 1.08831 -0.00001 0.00013 -0.00020 -0.00008 1.08823 A37 1.43065 0.00001 0.00137 0.00014 0.00150 1.43216 A38 2.48810 -0.00001 0.00005 -0.00020 -0.00016 2.48794 A39 0.67147 0.00000 0.00025 -0.00008 0.00018 0.67165 A40 1.43105 0.00001 0.00131 0.00012 0.00143 1.43248 A41 1.49979 0.00000 0.00053 -0.00017 0.00034 1.50014 A42 1.79463 0.00002 0.00200 0.00040 0.00239 1.79702 A43 2.60070 -0.00001 0.00006 0.00019 0.00024 2.60094 A44 1.14353 -0.00001 -0.00057 -0.00014 -0.00070 1.14283 A45 1.74196 0.00000 -0.00001 -0.00045 -0.00046 1.74150 A46 0.90190 0.00001 0.00090 0.00022 0.00112 0.90302 A47 1.08781 0.00000 0.00012 -0.00019 -0.00008 1.08773 A48 0.94527 -0.00001 -0.00027 -0.00033 -0.00063 0.94464 A49 1.49906 0.00000 0.00059 -0.00016 0.00042 1.49947 A50 2.63736 0.00000 -0.00011 -0.00033 -0.00046 2.63689 A51 1.70729 0.00001 0.00051 0.00010 0.00061 1.70791 A52 0.89838 0.00000 -0.00059 -0.00008 -0.00067 0.89771 A53 2.48722 -0.00001 0.00020 -0.00016 0.00003 2.48725 A54 0.67122 0.00000 0.00033 -0.00007 0.00027 0.67149 A55 1.70616 0.00001 0.00030 0.00003 0.00033 1.70649 A56 2.63817 0.00000 0.00012 -0.00027 -0.00017 2.63800 A57 0.89854 0.00000 -0.00051 -0.00006 -0.00058 0.89796 A58 1.14376 -0.00001 -0.00085 -0.00022 -0.00107 1.14269 A59 2.59864 -0.00001 0.00006 0.00019 0.00024 2.59888 A60 1.74403 0.00000 0.00006 -0.00042 -0.00038 1.74365 A61 0.90114 0.00001 0.00104 0.00026 0.00130 0.90244 A62 1.89863 -0.00002 -0.00074 0.00012 -0.00062 1.89801 A63 1.92476 0.00001 0.00025 0.00021 0.00047 1.92522 A64 1.92458 0.00002 0.00025 0.00022 0.00047 1.92505 A65 0.86741 0.00000 0.00038 0.00010 0.00048 0.86788 A66 1.01505 -0.00001 -0.00008 -0.00002 -0.00012 1.01494 A67 2.12446 -0.00006 -0.00209 -0.00107 -0.00316 2.12130 A68 1.01450 -0.00001 -0.00007 -0.00002 -0.00010 1.01440 A69 0.99930 -0.00001 -0.00066 -0.00023 -0.00090 0.99840 A70 0.87042 0.00000 -0.00038 0.00008 -0.00032 0.87011 A71 2.12498 -0.00006 -0.00188 -0.00105 -0.00292 2.12206 A72 0.87021 0.00000 -0.00037 0.00008 -0.00031 0.86990 A73 2.52109 -0.00006 -0.00264 -0.00114 -0.00378 2.51731 A74 0.84640 0.00000 0.00018 0.00013 0.00030 0.84670 A75 1.91028 0.00002 -0.00058 0.00029 -0.00028 1.91000 A76 1.91102 0.00002 -0.00056 0.00030 -0.00025 1.91077 A77 1.88494 -0.00003 -0.00003 -0.00027 -0.00031 1.88463 A78 1.59920 -0.00004 -0.00018 -0.00027 -0.00047 1.59874 A79 1.59804 -0.00004 -0.00022 -0.00030 -0.00053 1.59751 A80 2.46475 -0.00004 -0.00004 -0.00030 -0.00035 2.46440 A81 1.91357 -0.00002 0.00161 -0.00004 0.00156 1.91513 A82 2.43144 0.00002 -0.00015 -0.00007 -0.00022 2.43122 A83 2.43211 0.00002 -0.00035 -0.00012 -0.00047 2.43164 A84 0.86031 0.00001 -0.00021 0.00004 -0.00016 0.86014 A85 0.93886 0.00001 0.00013 0.00002 0.00015 0.93901 A86 0.93888 0.00001 0.00012 0.00002 0.00014 0.93902 A87 3.06796 -0.00001 -0.00154 -0.00053 -0.00209 3.06588 A88 3.64235 0.00001 0.00129 0.00078 0.00205 3.64440 A89 3.13490 -0.00004 -0.00157 -0.00058 -0.00216 3.13274 A90 2.57813 -0.00002 -0.00133 -0.00059 -0.00189 2.57624 A91 2.98507 0.00001 0.00133 0.00057 0.00192 2.98699 A92 3.13136 -0.00006 -0.00283 -0.00094 -0.00377 3.12760 D1 3.13960 0.00000 0.00050 0.00004 0.00054 3.14015 D2 1.04159 0.00000 -0.00078 -0.00026 -0.00104 1.04055 D3 -1.05149 0.00000 -0.00005 -0.00009 -0.00014 -1.05163 D4 -0.62089 0.00000 -0.00012 -0.00006 -0.00018 -0.62107 D5 -1.48155 -0.00001 0.00009 -0.00009 0.00000 -1.48155 D6 -1.05289 0.00000 -0.00009 -0.00011 -0.00020 -1.05310 D7 -1.03984 0.00000 0.00034 0.00019 0.00053 -1.03931 D8 -3.13785 0.00000 -0.00094 -0.00012 -0.00106 -3.13891 D9 1.05225 0.00000 -0.00021 0.00006 -0.00015 1.05210 D10 1.48286 0.00001 -0.00028 0.00009 -0.00019 1.48267 D11 0.62220 0.00000 -0.00007 0.00005 -0.00001 0.62218 D12 1.05085 0.00000 -0.00025 0.00003 -0.00022 1.05063 D13 1.04956 0.00000 0.00043 0.00011 0.00055 1.05011 D14 -1.04845 0.00000 -0.00084 -0.00020 -0.00104 -1.04949 D15 -3.14153 0.00000 -0.00011 -0.00002 -0.00013 3.14152 D16 -2.71093 0.00001 -0.00018 0.00001 -0.00017 -2.71111 D17 2.71159 0.00000 0.00003 -0.00003 0.00000 2.71160 D18 3.14025 0.00000 -0.00016 -0.00004 -0.00020 3.14005 D19 1.53797 -0.00005 -0.00331 -0.00045 -0.00374 1.53423 D20 -2.62033 -0.00001 -0.00227 -0.00065 -0.00291 -2.62324 D21 0.36496 0.00000 -0.00126 -0.00015 -0.00138 0.36358 D22 -0.54902 0.00001 -0.00210 -0.00031 -0.00237 -0.55139 D23 0.61644 0.00002 0.00282 0.00159 0.00439 0.62083 D24 1.08573 0.00002 0.00260 0.00161 0.00420 1.08993 D25 0.47432 0.00002 0.00310 0.00189 0.00498 0.47930 D26 -0.03675 0.00000 0.00185 0.00164 0.00347 -0.03329 D27 2.55199 0.00000 -0.00051 0.00054 0.00004 2.55202 D28 2.98052 0.00000 -0.00026 0.00068 0.00043 2.98095 D29 -1.86935 -0.00003 -0.00147 -0.00010 -0.00156 -1.87091 D30 -0.47712 0.00001 0.00091 0.00096 0.00189 -0.47523 D31 -0.04858 0.00001 0.00116 0.00110 0.00228 -0.04630 D32 1.38473 -0.00002 -0.00005 0.00031 0.00030 1.38502 D33 1.85604 0.00000 -0.00054 0.00003 -0.00051 1.85553 D34 2.28458 0.00000 -0.00029 0.00017 -0.00012 2.28445 D35 -2.56530 -0.00004 -0.00150 -0.00062 -0.00211 -2.56741 D36 1.02462 0.00002 0.00257 0.00057 0.00315 1.02777 D37 3.12108 0.00004 0.00251 0.00109 0.00362 3.12470 D38 -1.02074 0.00005 0.00392 0.00071 0.00464 -1.01610 D39 3.12725 -0.00003 0.00228 0.00015 0.00244 3.12969 D40 -1.05948 -0.00001 0.00222 0.00066 0.00292 -1.05656 D41 1.08189 0.00000 0.00362 0.00029 0.00393 1.08582 D42 -1.06364 -0.00002 0.00179 0.00068 0.00247 -1.06117 D43 1.03282 0.00001 0.00172 0.00120 0.00295 1.03576 D44 -3.10900 0.00001 0.00313 0.00082 0.00396 -3.10504 D45 2.46497 -0.00001 -0.00162 -0.00040 -0.00203 2.46294 D46 -1.82812 0.00001 0.00045 0.00024 0.00071 -1.82741 D47 -1.37130 0.00001 0.00011 0.00023 0.00035 -1.37095 D48 -1.78274 0.00002 0.00084 0.00059 0.00145 -1.78130 D49 -1.63911 -0.00003 -0.00118 -0.00001 -0.00115 -1.64026 D50 1.90103 0.00003 0.00064 0.00041 0.00109 1.90212 D51 -2.52306 0.00000 0.00040 0.00009 0.00049 -2.52257 D52 1.30311 0.00000 0.00143 0.00031 0.00169 1.30480 D53 1.27586 0.00000 0.00016 0.00020 0.00035 1.27621 D54 -1.54234 0.00005 0.00340 0.00049 0.00386 -1.53847 D55 2.61676 0.00001 0.00236 0.00068 0.00302 2.61978 D56 -0.36831 0.00000 0.00103 0.00011 0.00111 -0.36721 D57 0.54527 -0.00001 0.00203 0.00030 0.00229 0.54756 D58 -0.61360 -0.00002 -0.00292 -0.00168 -0.00458 -0.61818 D59 -0.47181 -0.00003 -0.00321 -0.00198 -0.00518 -0.47698 D60 -1.08299 -0.00002 -0.00266 -0.00169 -0.00434 -1.08733 D61 0.04202 0.00001 -0.00167 -0.00162 -0.00326 0.03875 D62 -2.55148 0.00000 0.00052 -0.00054 -0.00002 -2.55150 D63 -2.98071 0.00000 0.00029 -0.00068 -0.00039 -2.98110 D64 1.87093 0.00004 0.00191 0.00016 0.00206 1.87300 D65 0.47841 -0.00001 -0.00059 -0.00097 -0.00158 0.47683 D66 0.04918 -0.00001 -0.00081 -0.00111 -0.00194 0.04724 D67 -1.38236 0.00002 0.00081 -0.00027 0.00051 -1.38185 D68 -1.85761 0.00000 0.00037 -0.00008 0.00029 -1.85732 D69 -2.28684 0.00000 0.00014 -0.00022 -0.00007 -2.28691 D70 2.56480 0.00004 0.00177 0.00062 0.00238 2.56718 D71 -3.12631 0.00003 -0.00225 -0.00016 -0.00242 -3.12873 D72 1.06087 0.00001 -0.00217 -0.00067 -0.00288 1.05799 D73 -1.08131 0.00000 -0.00384 -0.00037 -0.00424 -1.08555 D74 -1.02347 -0.00002 -0.00267 -0.00061 -0.00328 -1.02675 D75 -3.11947 -0.00004 -0.00260 -0.00112 -0.00374 -3.12321 D76 1.02153 -0.00005 -0.00426 -0.00083 -0.00510 1.01643 D77 1.06485 0.00001 -0.00181 -0.00073 -0.00255 1.06230 D78 -1.03116 -0.00001 -0.00174 -0.00125 -0.00301 -1.03416 D79 3.10985 -0.00002 -0.00340 -0.00095 -0.00436 3.10548 D80 1.82602 -0.00001 -0.00063 -0.00028 -0.00092 1.82510 D81 1.78022 -0.00002 -0.00101 -0.00062 -0.00165 1.77857 D82 1.36951 -0.00001 -0.00023 -0.00025 -0.00050 1.36901 D83 -2.46837 0.00002 0.00147 0.00038 0.00186 -2.46651 D84 -1.90147 -0.00003 -0.00086 -0.00044 -0.00133 -1.90279 D85 1.64055 0.00003 0.00099 0.00001 0.00094 1.64149 D86 2.52098 0.00000 -0.00066 -0.00014 -0.00081 2.52017 D87 -1.30080 0.00000 -0.00145 -0.00032 -0.00173 -1.30253 D88 -1.27696 0.00000 -0.00037 -0.00024 -0.00060 -1.27756 D89 0.52126 0.00001 -0.00003 0.00007 0.00004 0.52129 D90 -0.52191 -0.00001 0.00002 -0.00007 -0.00006 -0.52197 D91 -1.65216 -0.00001 0.00033 -0.00036 -0.00003 -1.65219 D92 -2.52024 0.00000 0.00011 -0.00019 -0.00010 -2.52034 D93 2.52090 0.00001 -0.00014 0.00020 0.00007 2.52097 D94 1.65292 0.00001 -0.00038 0.00036 -0.00001 1.65290 D95 -2.46320 -0.00001 -0.00024 -0.00021 -0.00046 -2.46366 D96 -3.00851 -0.00001 -0.00015 -0.00028 -0.00044 -3.00895 D97 -1.92227 -0.00001 -0.00054 -0.00024 -0.00078 -1.92306 D98 2.46541 0.00001 0.00021 0.00023 0.00045 2.46586 D99 1.92010 0.00000 0.00030 0.00016 0.00047 1.92057 D100 3.00634 0.00001 -0.00008 0.00020 0.00013 3.00646 D101 -3.13953 0.00000 0.00035 0.00005 0.00040 -3.13913 D102 2.59833 0.00000 0.00044 -0.00001 0.00043 2.59876 D103 -2.59861 0.00000 0.00005 0.00003 0.00008 -2.59853 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.007793 0.001800 NO RMS Displacement 0.001208 0.001200 NO Predicted change in Energy=-1.421520D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.097748 0.323594 1.193849 2 1 0 1.187825 0.316690 1.169024 3 1 0 -0.275062 1.347996 1.168993 4 1 0 -0.256930 -0.179314 2.093210 5 6 0 -1.942434 -0.419342 0.016375 6 1 0 -2.292468 0.613388 0.014174 7 1 0 -2.315582 -0.947657 -0.860611 8 1 0 -2.268594 -0.923730 0.925751 9 6 0 0.080002 -1.847754 0.015410 10 1 0 -0.292437 -2.375422 -0.862296 11 1 0 1.170340 -1.832718 0.014066 12 1 0 -0.286879 -2.325100 0.923891 13 6 0 0.074064 0.290958 -1.263611 14 1 0 1.166962 0.296999 -1.228433 15 1 0 -0.284506 1.323344 -1.226143 16 6 0 -0.390024 -0.362406 -2.484046 17 7 0 -0.766593 -0.892725 -3.444069 18 7 0 -0.428817 -0.422277 -0.011229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090381 0.000000 3 H 1.090415 1.789869 0.000000 4 H 1.089754 1.785345 1.785268 0.000000 5 C 2.469967 3.415971 2.689264 2.685475 0.000000 6 H 2.681183 3.678878 2.437865 3.015656 1.090439 7 H 3.414827 4.241680 3.681446 3.681502 1.089707 8 H 2.688358 3.680307 3.032174 2.442112 1.089841 9 C 2.470584 2.691266 3.416086 2.685976 2.476006 10 H 3.415357 3.683056 4.241495 3.682277 2.705698 11 H 2.681794 2.440119 3.679672 3.015573 3.418626 12 H 2.690055 3.035440 3.681284 2.443891 2.682604 13 C 2.457791 2.675601 2.675217 3.405724 2.491817 14 H 2.647900 2.397629 2.988592 3.645223 3.425060 15 H 2.646126 2.986291 2.395282 3.643741 2.707311 16 C 3.772987 4.036793 4.035269 4.582849 2.943692 17 N 4.872042 5.153936 5.151968 5.606261 3.685291 18 N 1.511888 2.133682 2.133174 2.125379 1.513871 6 7 8 9 10 6 H 0.000000 7 H 1.789593 0.000000 8 H 1.787253 1.787140 0.000000 9 C 3.418454 2.704886 2.682992 0.000000 10 H 3.701527 2.476213 3.034752 1.089730 0.000000 11 H 4.239631 3.701357 3.672016 1.090443 1.789485 12 H 3.672149 3.032727 2.427146 1.089862 1.786904 13 C 2.708720 2.721577 3.428822 2.491990 2.721205 14 H 3.689421 3.716527 4.234824 2.707137 3.066877 15 H 2.464617 3.068604 3.690068 3.424935 3.716627 16 C 3.288247 2.585698 3.933298 2.945244 2.586857 17 N 4.068920 3.012746 4.620855 3.687383 3.014758 18 N 2.132238 2.134797 2.124657 1.513800 2.134875 11 12 13 14 15 11 H 0.000000 12 H 1.787095 0.000000 13 C 2.710033 3.429169 0.000000 14 H 2.465666 3.690739 1.093481 0.000000 15 H 3.689908 4.234831 1.093525 1.777681 0.000000 16 C 3.291978 3.934062 1.460042 2.106083 2.105993 17 N 4.073573 4.621785 2.619581 3.172241 3.172154 18 N 2.132437 2.124931 1.526452 2.132007 2.131674 16 17 18 16 C 0.000000 17 N 1.159605 0.000000 18 N 2.473846 3.481351 0.000000 Symmetry turned off by external request. Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4780703 1.7528674 1.7369403 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.8168050215 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 160 RedAO= T NBF= 160 NBsUse= 160 1.00D-06 NBFU= 160 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UB3LYP) = -306.393762772 A.U. after 8 cycles Convg = 0.4747D-08 -V/T = 2.0099 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004032 -0.000008408 -0.000106777 2 1 0.000009525 0.000005749 0.000000842 3 1 0.000001103 0.000008447 0.000004289 4 1 -0.000000200 -0.000006185 -0.000053394 5 6 -0.000114314 -0.000269971 0.000090558 6 1 0.000013875 -0.000020125 -0.000077039 7 1 0.000122064 0.000040866 -0.000074486 8 1 0.000049029 0.000102381 0.000015781 9 6 -0.000211782 -0.000216661 0.000081127 10 1 0.000000985 0.000129239 -0.000074544 11 1 -0.000018599 0.000012050 -0.000082704 12 1 0.000091726 0.000083813 0.000016275 13 6 -0.000007618 0.000017326 -0.000008634 14 1 0.000033484 0.000028872 0.000055613 15 1 0.000020621 0.000049494 0.000065777 16 6 0.000071809 0.000100702 0.000072061 17 7 -0.000085931 -0.000112187 0.000071774 18 7 0.000028256 0.000054598 0.000003481 ------------------------------------------------------------------- Cartesian Forces: Max 0.000269971 RMS 0.000081227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000121352 RMS 0.000019498 Search for a local minimum. Step number 22 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 DE= -3.84D-06 DEPred=-1.42D-06 R= 2.70D+00 SS= 1.41D+00 RLast= 2.84D-02 DXNew= 2.4301D+00 8.5297D-02 Trust test= 2.70D+00 RLast= 2.84D-02 DXMaxT set to 1.44D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 0 0 1 0 ITU= 1 0 Eigenvalues --- 0.00096 0.00515 0.00666 0.00824 0.00902 Eigenvalues --- 0.01264 0.01373 0.01819 0.01937 0.02272 Eigenvalues --- 0.02648 0.03200 0.03229 0.03654 0.03983 Eigenvalues --- 0.04003 0.04128 0.04423 0.04579 0.05006 Eigenvalues --- 0.05424 0.05536 0.06066 0.06083 0.07047 Eigenvalues --- 0.07295 0.07883 0.08560 0.08993 0.15186 Eigenvalues --- 0.16000 0.16077 0.16552 0.17666 0.19965 Eigenvalues --- 0.22411 0.24026 0.24743 0.24973 0.29270 Eigenvalues --- 0.29612 0.33155 0.33161 0.34082 0.34312 Eigenvalues --- 0.34473 0.39339 0.91965 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-3.31938881D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.15677 -1.53184 0.06564 0.45657 -0.14714 Iteration 1 RMS(Cart)= 0.00101820 RMS(Int)= 0.00000905 Iteration 2 RMS(Cart)= 0.00000167 RMS(Int)= 0.00000859 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000859 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06052 0.00001 0.00001 0.00000 0.00001 2.06053 R2 2.06059 0.00001 0.00001 0.00000 0.00001 2.06060 R3 2.05934 -0.00004 -0.00001 -0.00002 -0.00003 2.05931 R4 2.85705 -0.00012 0.00006 -0.00022 -0.00016 2.85689 R5 2.06063 -0.00001 -0.00002 0.00004 0.00003 2.06066 R6 2.05925 -0.00002 0.00006 -0.00008 -0.00001 2.05924 R7 2.05950 -0.00005 -0.00010 -0.00001 -0.00011 2.05939 R8 4.70885 0.00001 0.00038 -0.00041 -0.00003 4.70882 R9 5.11608 0.00003 0.00041 -0.00037 0.00004 5.11612 R10 5.56277 0.00000 0.00044 -0.00136 -0.00092 5.56185 R11 2.86080 0.00000 -0.00008 0.00000 -0.00008 2.86072 R12 5.11874 -0.00002 -0.00377 -0.00056 -0.00434 5.11440 R13 5.14304 -0.00002 0.00185 -0.00021 0.00163 5.14467 R14 4.88626 -0.00003 0.00231 -0.00137 0.00094 4.88720 R15 5.69327 -0.00005 -0.00244 -0.00252 -0.00496 5.68831 R16 2.05929 -0.00002 0.00006 -0.00008 -0.00001 2.05928 R17 2.06064 0.00000 -0.00002 0.00004 0.00003 2.06067 R18 2.05954 -0.00005 -0.00010 -0.00001 -0.00011 2.05943 R19 4.70918 0.00001 0.00023 -0.00043 -0.00020 4.70898 R20 5.11575 0.00003 -0.00017 -0.00045 -0.00062 5.11513 R21 5.56570 0.00000 0.00038 -0.00133 -0.00095 5.56476 R22 2.86067 0.00001 -0.00008 0.00002 -0.00006 2.86061 R23 5.14233 -0.00002 0.00162 -0.00022 0.00139 5.14372 R24 4.88845 -0.00003 0.00213 -0.00132 0.00081 4.88926 R25 5.69707 -0.00005 -0.00244 -0.00243 -0.00487 5.69220 R26 5.12122 -0.00002 -0.00425 -0.00061 -0.00487 5.11635 R27 2.06638 0.00002 0.00012 -0.00003 0.00009 2.06647 R28 2.06646 0.00002 0.00011 -0.00002 0.00009 2.06655 R29 2.75908 0.00000 -0.00043 0.00007 -0.00035 2.75873 R30 2.88458 -0.00002 0.00022 -0.00028 -0.00006 2.88451 R31 4.02891 -0.00002 -0.00038 -0.00007 -0.00045 4.02846 R32 4.02828 -0.00001 -0.00031 -0.00004 -0.00036 4.02792 R33 2.19134 0.00006 0.00000 0.00002 0.00001 2.19135 R34 4.67489 -0.00002 -0.00022 -0.00083 -0.00104 4.67385 A1 1.92541 -0.00001 0.00004 0.00000 0.00004 1.92546 A2 1.91903 0.00002 -0.00007 0.00002 -0.00005 1.91898 A3 1.90383 0.00001 0.00003 0.00001 0.00004 1.90388 A4 1.91887 0.00002 -0.00006 0.00001 -0.00005 1.91882 A5 1.90310 0.00001 0.00003 0.00001 0.00004 1.90314 A6 1.89314 -0.00005 0.00004 -0.00006 -0.00002 1.89312 A7 1.92583 -0.00002 -0.00027 -0.00027 -0.00052 1.92530 A8 1.92190 0.00001 0.00077 -0.00026 0.00050 1.92239 A9 1.14398 -0.00001 -0.00213 -0.00013 -0.00226 1.14172 A10 1.72061 -0.00002 -0.00279 -0.00023 -0.00303 1.71758 A11 1.89943 -0.00001 -0.00092 0.00018 -0.00075 1.89868 A12 1.92268 0.00002 0.00044 0.00039 0.00081 1.92349 A13 1.72381 0.00000 0.00164 0.00013 0.00177 1.72558 A14 1.90367 -0.00002 -0.00020 -0.00003 -0.00024 1.90342 A15 2.50265 0.00000 0.00012 0.00000 0.00013 2.50278 A16 2.63735 0.00001 0.00192 0.00049 0.00241 2.63976 A17 1.88972 0.00001 0.00017 -0.00001 0.00020 1.88991 A18 0.75941 0.00001 0.00013 0.00014 0.00027 0.75968 A19 2.10043 0.00003 -0.00062 0.00021 -0.00041 2.10002 A20 0.94380 0.00002 0.00003 0.00032 0.00035 0.94415 A21 1.92562 -0.00002 -0.00023 -0.00030 -0.00052 1.92510 A22 1.92224 0.00002 0.00049 0.00042 0.00090 1.92314 A23 1.72216 0.00000 0.00157 0.00013 0.00170 1.72386 A24 1.90384 -0.00002 -0.00028 -0.00003 -0.00033 1.90351 A25 1.92161 0.00001 0.00075 -0.00026 0.00048 1.92209 A26 1.14509 -0.00002 -0.00236 -0.00015 -0.00252 1.14257 A27 1.72296 -0.00002 -0.00294 -0.00026 -0.00320 1.71976 A28 1.89978 -0.00001 -0.00101 0.00020 -0.00082 1.89896 A29 2.50299 0.00000 0.00027 0.00000 0.00028 2.50327 A30 2.63535 0.00001 0.00209 0.00051 0.00260 2.63795 A31 1.89015 0.00001 0.00027 -0.00002 0.00028 1.89043 A32 0.75918 0.00001 0.00014 0.00014 0.00028 0.75947 A33 2.10060 0.00004 -0.00057 0.00020 -0.00037 2.10023 A34 0.94343 0.00002 0.00005 0.00031 0.00036 0.94379 A35 1.03984 -0.00001 0.00003 0.00012 0.00015 1.03999 A36 1.08823 -0.00002 -0.00057 -0.00003 -0.00061 1.08762 A37 1.43216 -0.00001 0.00058 0.00026 0.00083 1.43299 A38 2.48794 -0.00001 -0.00061 0.00024 -0.00038 2.48756 A39 0.67165 -0.00001 0.00007 -0.00002 0.00005 0.67170 A40 1.43248 -0.00001 0.00053 0.00025 0.00078 1.43326 A41 1.50014 -0.00002 -0.00032 -0.00001 -0.00034 1.49980 A42 1.79702 0.00000 0.00127 0.00047 0.00173 1.79875 A43 2.60094 0.00000 -0.00023 0.00057 0.00035 2.60128 A44 1.14283 0.00001 -0.00027 -0.00004 -0.00031 1.14252 A45 1.74150 -0.00001 -0.00046 -0.00055 -0.00102 1.74048 A46 0.90302 0.00000 0.00062 0.00025 0.00087 0.90389 A47 1.08773 -0.00002 -0.00054 -0.00003 -0.00058 1.08715 A48 0.94464 -0.00002 -0.00102 -0.00017 -0.00120 0.94344 A49 1.49947 -0.00002 -0.00026 0.00000 -0.00026 1.49921 A50 2.63689 -0.00001 -0.00060 -0.00011 -0.00072 2.63618 A51 1.70791 0.00001 0.00087 0.00003 0.00090 1.70881 A52 0.89771 -0.00001 -0.00063 0.00002 -0.00061 0.89709 A53 2.48725 -0.00001 -0.00052 0.00026 -0.00026 2.48699 A54 0.67149 -0.00001 0.00013 -0.00002 0.00010 0.67160 A55 1.70649 0.00001 0.00063 0.00000 0.00062 1.70712 A56 2.63800 -0.00001 -0.00037 -0.00008 -0.00046 2.63754 A57 0.89796 -0.00001 -0.00060 0.00002 -0.00058 0.89738 A58 1.14269 0.00000 -0.00055 -0.00008 -0.00063 1.14207 A59 2.59888 0.00000 -0.00034 0.00059 0.00026 2.59914 A60 1.74365 -0.00001 -0.00042 -0.00053 -0.00095 1.74270 A61 0.90244 0.00000 0.00072 0.00028 0.00099 0.90343 A62 1.89801 -0.00001 -0.00091 0.00026 -0.00065 1.89737 A63 1.92522 0.00001 0.00081 -0.00005 0.00076 1.92598 A64 1.92505 0.00002 0.00093 -0.00008 0.00086 1.92591 A65 0.86788 -0.00001 0.00002 0.00024 0.00026 0.86814 A66 1.01494 -0.00001 -0.00052 0.00019 -0.00034 1.01460 A67 2.12130 -0.00003 -0.00242 -0.00060 -0.00303 2.11828 A68 1.01440 -0.00001 -0.00048 0.00019 -0.00030 1.01410 A69 0.99840 -0.00002 -0.00122 0.00007 -0.00116 0.99724 A70 0.87011 0.00000 -0.00029 0.00020 -0.00010 0.87000 A71 2.12206 -0.00003 -0.00233 -0.00058 -0.00292 2.11914 A72 0.86990 0.00000 -0.00030 0.00019 -0.00011 0.86979 A73 2.51731 -0.00003 -0.00286 -0.00053 -0.00340 2.51391 A74 0.84670 -0.00001 -0.00021 0.00020 -0.00002 0.84669 A75 1.91000 0.00002 0.00007 0.00008 0.00015 1.91015 A76 1.91077 0.00002 0.00008 0.00009 0.00017 1.91094 A77 1.88463 -0.00003 -0.00074 0.00004 -0.00071 1.88392 A78 1.59874 -0.00004 -0.00102 0.00014 -0.00088 1.59786 A79 1.59751 -0.00004 -0.00112 0.00014 -0.00099 1.59652 A80 2.46440 -0.00003 -0.00080 0.00028 -0.00053 2.46387 A81 1.91513 -0.00003 0.00035 0.00004 0.00038 1.91551 A82 2.43122 0.00002 0.00031 -0.00013 0.00019 2.43140 A83 2.43164 0.00002 0.00018 -0.00015 0.00003 2.43167 A84 0.86014 0.00001 -0.00017 0.00009 -0.00008 0.86006 A85 0.93901 0.00001 0.00028 0.00012 0.00040 0.93942 A86 0.93902 0.00002 0.00031 0.00011 0.00043 0.93945 A87 3.06588 0.00000 -0.00136 -0.00039 -0.00176 3.06411 A88 3.64440 0.00002 0.00206 0.00056 0.00260 3.64700 A89 3.13274 -0.00002 -0.00165 -0.00022 -0.00187 3.13087 A90 2.57624 -0.00002 -0.00212 -0.00036 -0.00246 2.57378 A91 2.98699 0.00000 0.00088 0.00036 0.00127 2.98826 A92 3.12760 -0.00003 -0.00272 -0.00035 -0.00307 3.12453 D1 3.14015 -0.00001 0.00007 0.00008 0.00015 3.14029 D2 1.04055 0.00001 -0.00045 -0.00007 -0.00052 1.04003 D3 -1.05163 0.00000 -0.00013 0.00001 -0.00012 -1.05175 D4 -0.62107 0.00000 -0.00018 0.00006 -0.00012 -0.62118 D5 -1.48155 -0.00001 0.00001 -0.00003 -0.00001 -1.48156 D6 -1.05310 0.00000 -0.00017 -0.00001 -0.00018 -1.05328 D7 -1.03931 -0.00001 0.00015 0.00010 0.00025 -1.03906 D8 -3.13891 0.00001 -0.00037 -0.00005 -0.00042 -3.13933 D9 1.05210 0.00000 -0.00005 0.00003 -0.00002 1.05208 D10 1.48267 0.00001 -0.00010 0.00008 -0.00002 1.48265 D11 0.62218 0.00000 0.00009 -0.00001 0.00009 0.62227 D12 1.05063 0.00000 -0.00009 0.00001 -0.00008 1.05055 D13 1.05011 -0.00001 0.00011 0.00008 0.00019 1.05030 D14 -1.04949 0.00001 -0.00041 -0.00007 -0.00047 -1.04997 D15 3.14152 0.00000 -0.00009 0.00002 -0.00007 3.14144 D16 -2.71111 0.00001 -0.00014 0.00007 -0.00007 -2.71118 D17 2.71160 0.00000 0.00006 -0.00002 0.00003 2.71163 D18 3.14005 0.00000 -0.00012 -0.00001 -0.00013 3.13991 D19 1.53423 -0.00002 -0.00297 -0.00014 -0.00310 1.53114 D20 -2.62324 0.00000 -0.00190 -0.00038 -0.00228 -2.62552 D21 0.36358 0.00000 -0.00126 -0.00004 -0.00128 0.36230 D22 -0.55139 0.00001 -0.00155 -0.00018 -0.00171 -0.55310 D23 0.62083 0.00002 0.00363 0.00129 0.00491 0.62574 D24 1.08993 0.00002 0.00364 0.00130 0.00493 1.09486 D25 0.47930 0.00003 0.00418 0.00153 0.00570 0.48500 D26 -0.03329 0.00002 0.00258 0.00165 0.00423 -0.02906 D27 2.55202 0.00002 0.00045 0.00040 0.00085 2.55287 D28 2.98095 0.00002 0.00087 0.00046 0.00133 2.98228 D29 -1.87091 0.00000 -0.00104 0.00012 -0.00091 -1.87183 D30 -0.47523 0.00002 0.00259 0.00053 0.00314 -0.47208 D31 -0.04630 0.00002 0.00301 0.00060 0.00362 -0.04267 D32 1.38502 -0.00001 0.00110 0.00025 0.00138 1.38641 D33 1.85553 0.00000 -0.00040 0.00004 -0.00037 1.85516 D34 2.28445 0.00000 0.00002 0.00010 0.00011 2.28457 D35 -2.56741 -0.00002 -0.00189 -0.00024 -0.00213 -2.56954 D36 1.02777 0.00000 0.00220 0.00056 0.00276 1.03053 D37 3.12470 0.00002 0.00255 0.00074 0.00330 3.12800 D38 -1.01610 0.00002 0.00365 0.00030 0.00395 -1.01214 D39 3.12969 -0.00003 0.00119 0.00033 0.00152 3.13121 D40 -1.05656 -0.00002 0.00154 0.00051 0.00206 -1.05450 D41 1.08582 -0.00001 0.00264 0.00007 0.00272 1.08854 D42 -1.06117 -0.00001 0.00170 0.00078 0.00248 -1.05869 D43 1.03576 0.00000 0.00206 0.00096 0.00302 1.03878 D44 -3.10504 0.00001 0.00316 0.00052 0.00368 -3.10136 D45 2.46294 -0.00001 -0.00154 -0.00025 -0.00179 2.46115 D46 -1.82741 0.00000 0.00029 0.00031 0.00061 -1.82680 D47 -1.37095 0.00001 0.00016 0.00028 0.00045 -1.37050 D48 -1.78130 0.00002 0.00100 0.00059 0.00160 -1.77970 D49 -1.64026 -0.00002 -0.00177 0.00095 -0.00081 -1.64107 D50 1.90212 0.00002 0.00130 -0.00002 0.00129 1.90341 D51 -2.52257 0.00000 0.00014 0.00016 0.00030 -2.52227 D52 1.30480 0.00000 0.00158 0.00014 0.00170 1.30650 D53 1.27621 0.00000 0.00052 0.00008 0.00059 1.27680 D54 -1.53847 0.00002 0.00316 0.00012 0.00328 -1.53520 D55 2.61978 0.00000 0.00206 0.00037 0.00243 2.62221 D56 -0.36721 0.00000 0.00118 0.00000 0.00116 -0.36604 D57 0.54756 -0.00001 0.00160 0.00016 0.00175 0.54931 D58 -0.61818 -0.00002 -0.00387 -0.00137 -0.00522 -0.62340 D59 -0.47698 -0.00003 -0.00441 -0.00159 -0.00600 -0.48298 D60 -1.08733 -0.00002 -0.00385 -0.00138 -0.00521 -1.09254 D61 0.03875 -0.00001 -0.00236 -0.00169 -0.00404 0.03472 D62 -2.55150 -0.00002 -0.00043 -0.00043 -0.00086 -2.55237 D63 -2.98110 -0.00002 -0.00083 -0.00050 -0.00132 -2.98242 D64 1.87300 0.00001 0.00124 -0.00011 0.00113 1.87412 D65 0.47683 -0.00002 -0.00253 -0.00061 -0.00316 0.47368 D66 0.04724 -0.00002 -0.00292 -0.00068 -0.00361 0.04362 D67 -1.38185 0.00000 -0.00086 -0.00029 -0.00117 -1.38302 D68 -1.85732 0.00000 0.00022 -0.00007 0.00015 -1.85716 D69 -2.28691 0.00000 -0.00018 -0.00014 -0.00030 -2.28722 D70 2.56718 0.00002 0.00189 0.00026 0.00214 2.56933 D71 -3.12873 0.00003 -0.00124 -0.00035 -0.00159 -3.13032 D72 1.05799 0.00002 -0.00158 -0.00052 -0.00212 1.05587 D73 -1.08555 0.00001 -0.00298 -0.00012 -0.00311 -1.08866 D74 -1.02675 0.00000 -0.00230 -0.00061 -0.00292 -1.02967 D75 -3.12321 -0.00002 -0.00265 -0.00079 -0.00345 -3.12666 D76 1.01643 -0.00002 -0.00405 -0.00038 -0.00444 1.01199 D77 1.06230 0.00001 -0.00183 -0.00083 -0.00265 1.05965 D78 -1.03416 0.00000 -0.00218 -0.00100 -0.00318 -1.03734 D79 3.10548 -0.00001 -0.00357 -0.00060 -0.00417 3.10131 D80 1.82510 0.00000 -0.00037 -0.00035 -0.00073 1.82437 D81 1.77857 -0.00001 -0.00107 -0.00061 -0.00169 1.77687 D82 1.36901 0.00000 -0.00023 -0.00032 -0.00056 1.36845 D83 -2.46651 0.00001 0.00152 0.00024 0.00177 -2.46474 D84 -1.90279 -0.00002 -0.00130 -0.00003 -0.00134 -1.90413 D85 1.64149 0.00002 0.00195 -0.00099 0.00096 1.64245 D86 2.52017 0.00000 -0.00026 -0.00021 -0.00047 2.51970 D87 -1.30253 0.00000 -0.00167 -0.00014 -0.00178 -1.30431 D88 -1.27756 0.00000 -0.00063 -0.00011 -0.00073 -1.27829 D89 0.52129 0.00000 0.00004 0.00002 0.00007 0.52136 D90 -0.52197 0.00000 -0.00011 -0.00002 -0.00013 -0.52210 D91 -1.65219 -0.00002 -0.00027 -0.00026 -0.00054 -1.65273 D92 -2.52034 -0.00001 -0.00036 -0.00013 -0.00050 -2.52084 D93 2.52097 0.00001 0.00036 0.00014 0.00050 2.52147 D94 1.65290 0.00002 0.00024 0.00028 0.00053 1.65343 D95 -2.46366 -0.00001 -0.00069 -0.00006 -0.00075 -2.46441 D96 -3.00895 -0.00001 -0.00056 -0.00011 -0.00067 -3.00963 D97 -1.92306 -0.00001 -0.00105 -0.00010 -0.00115 -1.92420 D98 2.46586 0.00001 0.00070 0.00010 0.00080 2.46666 D99 1.92057 0.00001 0.00083 0.00005 0.00088 1.92145 D100 3.00646 0.00001 0.00035 0.00006 0.00041 3.00687 D101 -3.13913 0.00000 0.00014 0.00005 0.00020 -3.13894 D102 2.59876 0.00000 0.00027 0.00001 0.00028 2.59903 D103 -2.59853 0.00000 -0.00022 0.00002 -0.00020 -2.59873 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.007068 0.001800 NO RMS Displacement 0.001019 0.001200 YES Predicted change in Energy=-8.330254D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.097411 0.323217 1.193760 2 1 0 1.187497 0.316205 1.169081 3 1 0 -0.275338 1.347647 1.168894 4 1 0 -0.257381 -0.179630 2.093093 5 6 0 -1.942677 -0.419450 0.015891 6 1 0 -2.291830 0.613580 0.010605 7 1 0 -2.315381 -0.949197 -0.860417 8 1 0 -2.269350 -0.921385 0.926372 9 6 0 0.080017 -1.847973 0.014916 10 1 0 -0.293989 -2.375656 -0.862106 11 1 0 1.170346 -1.831873 0.010326 12 1 0 -0.284167 -2.325037 0.924561 13 6 0 0.074354 0.291286 -1.262985 14 1 0 1.167266 0.297450 -1.226803 15 1 0 -0.283756 1.323842 -1.224501 16 6 0 -0.389534 -0.361692 -2.483483 17 7 0 -0.767779 -0.894191 -3.441646 18 7 0 -0.429093 -0.422624 -0.011254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090388 0.000000 3 H 1.090421 1.789905 0.000000 4 H 1.089739 1.785307 1.785228 0.000000 5 C 2.469997 3.415995 2.689251 2.685610 0.000000 6 H 2.681909 3.679160 2.438592 3.017436 1.090453 7 H 3.414710 4.241493 3.681762 3.681144 1.089704 8 H 2.687394 3.679718 3.030414 2.441200 1.089784 9 C 2.470636 2.691148 3.416128 2.686266 2.476282 10 H 3.415215 3.683292 4.241262 3.681993 2.704772 11 H 2.682558 2.440747 3.679896 3.017653 3.418462 12 H 2.689111 3.033437 3.680813 2.443145 2.684696 13 C 2.457060 2.674819 2.674363 3.405153 2.491803 14 H 2.646579 2.396043 2.987204 3.644027 3.424906 15 H 2.644716 2.984821 2.393528 3.642465 2.707334 16 C 3.772046 4.035814 4.034197 4.582102 2.943206 17 N 4.870074 5.152375 5.150284 5.603967 3.682435 18 N 1.511801 2.133641 2.133131 2.125278 1.513830 6 7 8 9 10 6 H 0.000000 7 H 1.789275 0.000000 8 H 1.787526 1.787598 0.000000 9 C 3.418321 2.704060 2.684929 0.000000 10 H 3.699801 2.474028 3.035722 1.089724 0.000000 11 H 4.238738 3.699676 3.674185 1.090457 1.789166 12 H 3.674438 3.033960 2.431294 1.089804 1.787411 13 C 2.706424 2.722442 3.428819 2.491885 2.721940 14 H 3.687339 3.717150 4.234626 2.706810 3.068187 15 H 2.462178 3.070303 3.689157 3.424748 3.717220 16 C 3.284869 2.586193 3.933711 2.944743 2.587285 17 N 4.063760 3.010124 4.618987 3.684601 3.012183 18 N 2.131662 2.134581 2.124724 1.513770 2.134605 11 12 13 14 15 11 H 0.000000 12 H 1.787357 0.000000 13 C 2.707457 3.429145 0.000000 14 H 2.462624 3.689507 1.093529 0.000000 15 H 3.687513 4.234712 1.093571 1.777344 0.000000 16 C 3.288426 3.934538 1.459859 2.106500 2.106478 17 N 4.068377 4.620061 2.619372 3.173317 3.173277 18 N 2.131820 2.125071 1.526419 2.131767 2.131486 16 17 18 16 C 0.000000 17 N 1.159613 0.000000 18 N 2.473296 3.479177 0.000000 Symmetry turned off by external request. Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4769084 1.7542388 1.7382141 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.8552259560 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 160 RedAO= T NBF= 160 NBsUse= 160 1.00D-06 NBFU= 160 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UB3LYP) = -306.393765077 A.U. after 8 cycles Convg = 0.3960D-08 -V/T = 2.0099 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021039 -0.000033665 -0.000026444 2 1 0.000005344 0.000007299 0.000000836 3 1 0.000002831 0.000004972 0.000004981 4 1 0.000002189 -0.000003723 -0.000035849 5 6 -0.000045251 -0.000143988 -0.000020539 6 1 -0.000051084 -0.000042325 -0.000003701 7 1 0.000094590 0.000000107 -0.000032019 8 1 0.000027294 0.000064799 0.000014164 9 6 -0.000111266 -0.000098644 -0.000033418 10 1 -0.000028992 0.000080423 -0.000027798 11 1 -0.000018821 -0.000062119 -0.000008675 12 1 0.000057697 0.000053266 0.000013392 13 6 0.000072448 0.000114552 0.000074047 14 1 0.000006628 -0.000010906 -0.000011812 15 1 -0.000016437 0.000007404 -0.000005153 16 6 -0.000009577 0.000002150 0.000027538 17 7 -0.000038523 -0.000049235 0.000035424 18 7 0.000071967 0.000109634 0.000035027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000143988 RMS 0.000050433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000060925 RMS 0.000012386 Search for a local minimum. Step number 23 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 DE= -2.30D-06 DEPred=-8.33D-07 R= 2.77D+00 SS= 1.41D+00 RLast= 2.73D-02 DXNew= 2.4301D+00 8.1965D-02 Trust test= 2.77D+00 RLast= 2.73D-02 DXMaxT set to 1.44D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 0 0 1 ITU= 0 1 0 Eigenvalues --- 0.00093 0.00420 0.00665 0.00808 0.00900 Eigenvalues --- 0.01264 0.01419 0.01818 0.01935 0.02274 Eigenvalues --- 0.02585 0.03172 0.03243 0.03278 0.03962 Eigenvalues --- 0.04003 0.04112 0.04366 0.04575 0.05004 Eigenvalues --- 0.05418 0.05457 0.06028 0.06069 0.06775 Eigenvalues --- 0.07295 0.07880 0.08272 0.08628 0.15163 Eigenvalues --- 0.16000 0.16083 0.16551 0.17748 0.20024 Eigenvalues --- 0.22403 0.23954 0.24661 0.24912 0.29280 Eigenvalues --- 0.29649 0.33126 0.33161 0.34057 0.34312 Eigenvalues --- 0.34461 0.37532 0.91950 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-1.47523500D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.92424 -1.23620 0.05772 0.42665 -0.17241 Iteration 1 RMS(Cart)= 0.00067151 RMS(Int)= 0.00000269 Iteration 2 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000222 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06053 0.00000 0.00002 0.00000 0.00002 2.06056 R2 2.06060 0.00001 0.00002 0.00000 0.00002 2.06062 R3 2.05931 -0.00003 -0.00004 -0.00001 -0.00006 2.05925 R4 2.85689 -0.00006 -0.00032 0.00002 -0.00029 2.85660 R5 2.06066 -0.00001 0.00002 0.00000 0.00002 2.06068 R6 2.05924 -0.00003 -0.00001 -0.00003 -0.00004 2.05921 R7 2.05939 -0.00003 -0.00011 0.00000 -0.00011 2.05928 R8 4.70882 0.00001 0.00027 0.00001 0.00028 4.70910 R9 5.11612 0.00002 0.00044 0.00004 0.00048 5.11660 R10 5.56185 -0.00001 -0.00073 -0.00050 -0.00124 5.56062 R11 2.86072 0.00000 -0.00004 0.00009 0.00005 2.86078 R12 5.11440 0.00002 -0.00141 0.00010 -0.00130 5.11310 R13 5.14467 -0.00001 0.00111 -0.00020 0.00090 5.14557 R14 4.88720 -0.00003 0.00027 -0.00085 -0.00058 4.88662 R15 5.68831 -0.00003 -0.00223 -0.00183 -0.00406 5.68425 R16 2.05928 -0.00003 -0.00001 -0.00003 -0.00004 2.05924 R17 2.06067 -0.00001 0.00002 0.00000 0.00003 2.06069 R18 2.05943 -0.00003 -0.00011 0.00000 -0.00011 2.05932 R19 4.70898 0.00001 0.00027 0.00002 0.00028 4.70926 R20 5.11513 0.00002 0.00016 0.00003 0.00019 5.11532 R21 5.56476 -0.00001 -0.00063 -0.00045 -0.00109 5.56367 R22 2.86061 0.00001 0.00001 0.00008 0.00009 2.86070 R23 5.14372 -0.00001 0.00112 -0.00015 0.00097 5.14469 R24 4.88926 -0.00002 0.00040 -0.00074 -0.00034 4.88892 R25 5.69220 -0.00003 -0.00207 -0.00175 -0.00382 5.68838 R26 5.11635 0.00002 -0.00155 0.00012 -0.00144 5.11491 R27 2.06647 0.00001 0.00007 -0.00001 0.00005 2.06652 R28 2.06655 0.00001 0.00006 -0.00001 0.00005 2.06660 R29 2.75873 0.00003 -0.00037 0.00015 -0.00022 2.75852 R30 2.88451 -0.00001 -0.00005 0.00018 0.00013 2.88464 R31 4.02846 -0.00001 -0.00037 0.00019 -0.00018 4.02828 R32 4.02792 -0.00001 -0.00033 0.00020 -0.00013 4.02779 R33 2.19135 0.00002 0.00004 -0.00003 0.00001 2.19136 R34 4.67385 0.00000 -0.00090 0.00002 -0.00088 4.67297 A1 1.92546 -0.00001 0.00001 -0.00003 -0.00002 1.92543 A2 1.91898 0.00001 -0.00010 0.00004 -0.00005 1.91893 A3 1.90388 0.00001 0.00009 0.00000 0.00009 1.90397 A4 1.91882 0.00001 -0.00011 0.00004 -0.00007 1.91875 A5 1.90314 0.00001 0.00008 0.00000 0.00009 1.90323 A6 1.89312 -0.00003 0.00002 -0.00006 -0.00003 1.89308 A7 1.92530 0.00000 -0.00047 0.00008 -0.00039 1.92492 A8 1.92239 0.00000 -0.00006 -0.00009 -0.00016 1.92224 A9 1.14172 0.00001 -0.00083 0.00006 -0.00077 1.14096 A10 1.71758 0.00001 -0.00146 -0.00002 -0.00148 1.71610 A11 1.89868 0.00001 -0.00007 0.00014 0.00007 1.89874 A12 1.92349 0.00001 0.00084 -0.00003 0.00081 1.92431 A13 1.72558 0.00000 0.00100 -0.00002 0.00098 1.72656 A14 1.90342 -0.00001 -0.00017 -0.00015 -0.00033 1.90310 A15 2.50278 -0.00001 -0.00021 0.00013 -0.00008 2.50271 A16 2.63976 0.00000 0.00143 0.00014 0.00158 2.64134 A17 1.88991 0.00000 -0.00007 0.00005 -0.00001 1.88990 A18 0.75968 0.00001 0.00014 0.00005 0.00019 0.75987 A19 2.10002 0.00003 -0.00029 0.00033 0.00005 2.10006 A20 0.94415 0.00002 0.00009 0.00024 0.00034 0.94449 A21 1.92510 0.00000 -0.00046 0.00006 -0.00039 1.92471 A22 1.92314 0.00001 0.00091 -0.00003 0.00088 1.92402 A23 1.72386 0.00000 0.00099 0.00001 0.00099 1.72485 A24 1.90351 -0.00001 -0.00021 -0.00014 -0.00035 1.90316 A25 1.92209 0.00000 -0.00009 -0.00009 -0.00017 1.92192 A26 1.14257 0.00001 -0.00093 0.00006 -0.00087 1.14170 A27 1.71976 0.00001 -0.00153 -0.00002 -0.00155 1.71821 A28 1.89896 0.00001 -0.00009 0.00016 0.00006 1.89902 A29 2.50327 -0.00001 -0.00020 0.00011 -0.00009 2.50318 A30 2.63795 0.00000 0.00151 0.00013 0.00165 2.63960 A31 1.89043 0.00000 -0.00008 0.00004 -0.00003 1.89041 A32 0.75947 0.00001 0.00012 0.00005 0.00018 0.75964 A33 2.10023 0.00002 -0.00031 0.00030 -0.00001 2.10022 A34 0.94379 0.00002 0.00007 0.00023 0.00031 0.94409 A35 1.03999 -0.00001 -0.00024 -0.00002 -0.00026 1.03973 A36 1.08762 -0.00002 -0.00071 -0.00018 -0.00089 1.08673 A37 1.43299 -0.00001 0.00010 0.00001 0.00011 1.43310 A38 2.48756 0.00000 -0.00036 0.00009 -0.00027 2.48729 A39 0.67170 -0.00001 -0.00009 0.00002 -0.00007 0.67163 A40 1.43326 -0.00001 0.00008 0.00001 0.00008 1.43334 A41 1.49980 -0.00002 -0.00066 -0.00020 -0.00086 1.49893 A42 1.79875 -0.00001 0.00063 0.00009 0.00072 1.79947 A43 2.60128 0.00001 0.00033 0.00031 0.00064 2.60193 A44 1.14252 0.00001 -0.00001 0.00003 0.00003 1.14255 A45 1.74048 -0.00002 -0.00084 -0.00031 -0.00115 1.73934 A46 0.90389 0.00000 0.00036 0.00007 0.00043 0.90432 A47 1.08715 -0.00002 -0.00068 -0.00017 -0.00085 1.08630 A48 0.94344 -0.00002 -0.00109 -0.00034 -0.00143 0.94201 A49 1.49921 -0.00002 -0.00062 -0.00020 -0.00081 1.49840 A50 2.63618 -0.00001 -0.00069 -0.00020 -0.00089 2.63528 A51 1.70881 0.00001 0.00063 0.00010 0.00073 1.70954 A52 0.89709 -0.00001 -0.00042 0.00001 -0.00041 0.89669 A53 2.48699 0.00000 -0.00033 0.00010 -0.00023 2.48676 A54 0.67160 -0.00001 -0.00008 0.00001 -0.00007 0.67153 A55 1.70712 0.00001 0.00046 0.00009 0.00055 1.70767 A56 2.63754 -0.00001 -0.00056 -0.00019 -0.00075 2.63679 A57 0.89738 -0.00001 -0.00042 0.00000 -0.00043 0.89695 A58 1.14207 0.00001 -0.00017 0.00002 -0.00015 1.14192 A59 2.59914 0.00001 0.00024 0.00032 0.00056 2.59970 A60 1.74270 -0.00002 -0.00079 -0.00029 -0.00108 1.74162 A61 0.90343 0.00000 0.00041 0.00007 0.00048 0.90391 A62 1.89737 0.00000 -0.00020 0.00020 0.00000 1.89737 A63 1.92598 0.00000 0.00047 -0.00004 0.00043 1.92641 A64 1.92591 0.00000 0.00055 -0.00006 0.00049 1.92640 A65 0.86814 -0.00001 -0.00002 0.00006 0.00004 0.86818 A66 1.01460 -0.00001 -0.00043 -0.00006 -0.00049 1.01412 A67 2.11828 -0.00001 -0.00127 -0.00054 -0.00180 2.11647 A68 1.01410 -0.00001 -0.00040 -0.00005 -0.00046 1.01365 A69 0.99724 -0.00002 -0.00100 -0.00022 -0.00122 0.99602 A70 0.87000 0.00000 -0.00001 0.00005 0.00004 0.87004 A71 2.11914 -0.00001 -0.00126 -0.00055 -0.00181 2.11734 A72 0.86979 0.00000 -0.00003 0.00004 0.00001 0.86980 A73 2.51391 -0.00001 -0.00132 -0.00053 -0.00184 2.51207 A74 0.84669 -0.00001 -0.00042 -0.00005 -0.00047 0.84621 A75 1.91015 0.00001 0.00029 0.00011 0.00040 1.91056 A76 1.91094 0.00001 0.00029 0.00011 0.00040 1.91134 A77 1.88392 -0.00001 -0.00056 0.00016 -0.00040 1.88352 A78 1.59786 -0.00001 -0.00063 0.00023 -0.00041 1.59745 A79 1.59652 -0.00001 -0.00071 0.00022 -0.00049 1.59602 A80 2.46387 0.00000 -0.00043 0.00024 -0.00019 2.46368 A81 1.91551 -0.00003 -0.00041 -0.00014 -0.00054 1.91497 A82 2.43140 0.00001 0.00032 -0.00016 0.00017 2.43157 A83 2.43167 0.00001 0.00028 -0.00015 0.00013 2.43181 A84 0.86006 0.00001 0.00004 0.00002 0.00006 0.86012 A85 0.93942 0.00001 0.00026 0.00000 0.00026 0.93967 A86 0.93945 0.00001 0.00028 -0.00001 0.00028 0.93973 A87 3.06411 0.00001 -0.00089 -0.00003 -0.00092 3.06319 A88 3.64700 0.00001 0.00190 -0.00002 0.00187 3.64887 A89 3.13087 -0.00001 -0.00069 -0.00029 -0.00098 3.12988 A90 2.57378 -0.00001 -0.00178 0.00008 -0.00169 2.57208 A91 2.98826 -0.00001 0.00047 0.00002 0.00049 2.98875 A92 3.12453 -0.00001 -0.00104 -0.00040 -0.00144 3.12309 D1 3.14029 -0.00001 -0.00013 0.00005 -0.00009 3.14021 D2 1.04003 0.00001 0.00001 0.00007 0.00008 1.04011 D3 -1.05175 0.00000 -0.00005 0.00005 0.00001 -1.05174 D4 -0.62118 0.00000 0.00000 0.00007 0.00007 -0.62111 D5 -1.48156 0.00000 -0.00002 0.00005 0.00002 -1.48154 D6 -1.05328 0.00000 -0.00009 0.00004 -0.00005 -1.05333 D7 -1.03906 -0.00001 -0.00002 0.00001 -0.00001 -1.03907 D8 -3.13933 0.00001 0.00013 0.00004 0.00016 -3.13917 D9 1.05208 0.00000 0.00007 0.00002 0.00009 1.05217 D10 1.48265 0.00000 0.00012 0.00003 0.00015 1.48280 D11 0.62227 0.00000 0.00009 0.00001 0.00010 0.62237 D12 1.05055 0.00000 0.00003 0.00000 0.00003 1.05058 D13 1.05030 -0.00001 -0.00008 0.00003 -0.00005 1.05025 D14 -1.04997 0.00001 0.00006 0.00006 0.00011 -1.04985 D15 3.14144 0.00000 0.00000 0.00004 0.00004 3.14148 D16 -2.71118 0.00000 0.00005 0.00005 0.00010 -2.71107 D17 2.71163 0.00000 0.00003 0.00003 0.00006 2.71169 D18 3.13991 0.00000 -0.00004 0.00002 -0.00002 3.13989 D19 1.53114 0.00000 -0.00153 -0.00016 -0.00168 1.52945 D20 -2.62552 0.00000 -0.00135 -0.00024 -0.00160 -2.62712 D21 0.36230 -0.00001 -0.00098 -0.00022 -0.00119 0.36111 D22 -0.55310 0.00000 -0.00105 -0.00029 -0.00133 -0.55443 D23 0.62574 0.00001 0.00333 0.00029 0.00362 0.62936 D24 1.09486 0.00001 0.00341 0.00035 0.00375 1.09861 D25 0.48500 0.00002 0.00394 0.00043 0.00436 0.48937 D26 -0.02906 0.00002 0.00322 0.00058 0.00380 -0.02525 D27 2.55287 0.00002 0.00107 0.00027 0.00134 2.55421 D28 2.98228 0.00002 0.00145 0.00036 0.00181 2.98409 D29 -1.87183 0.00001 0.00023 -0.00008 0.00016 -1.87167 D30 -0.47208 0.00001 0.00278 -0.00019 0.00260 -0.46949 D31 -0.04267 0.00001 0.00316 -0.00010 0.00306 -0.03961 D32 1.38641 0.00000 0.00194 -0.00054 0.00141 1.38782 D33 1.85516 0.00000 -0.00008 0.00004 -0.00005 1.85511 D34 2.28457 0.00000 0.00030 0.00012 0.00042 2.28499 D35 -2.56954 -0.00001 -0.00092 -0.00031 -0.00123 -2.57077 D36 1.03053 0.00000 0.00148 0.00025 0.00173 1.03226 D37 3.12800 0.00000 0.00176 0.00038 0.00214 3.13014 D38 -1.01214 -0.00001 0.00188 -0.00018 0.00170 -1.01044 D39 3.13121 0.00000 0.00076 0.00034 0.00110 3.13232 D40 -1.05450 0.00000 0.00104 0.00047 0.00152 -1.05298 D41 1.08854 -0.00001 0.00117 -0.00009 0.00108 1.08962 D42 -1.05869 0.00000 0.00164 0.00025 0.00189 -1.05680 D43 1.03878 0.00000 0.00192 0.00038 0.00230 1.04108 D44 -3.10136 -0.00001 0.00204 -0.00018 0.00186 -3.09950 D45 2.46115 0.00000 -0.00124 -0.00012 -0.00136 2.45978 D46 -1.82680 0.00000 0.00011 0.00015 0.00026 -1.82654 D47 -1.37050 0.00000 0.00007 0.00016 0.00022 -1.37028 D48 -1.77970 0.00001 0.00083 0.00031 0.00114 -1.77856 D49 -1.64107 0.00001 -0.00049 0.00061 0.00012 -1.64095 D50 1.90341 0.00001 0.00062 0.00001 0.00063 1.90404 D51 -2.52227 0.00000 -0.00014 -0.00002 -0.00016 -2.52243 D52 1.30650 0.00001 0.00137 0.00034 0.00170 1.30820 D53 1.27680 0.00000 0.00052 0.00014 0.00066 1.27745 D54 -1.53520 0.00000 0.00162 0.00016 0.00178 -1.53342 D55 2.62221 0.00000 0.00142 0.00024 0.00167 2.62388 D56 -0.36604 0.00001 0.00096 0.00022 0.00118 -0.36487 D57 0.54931 0.00000 0.00110 0.00030 0.00140 0.55070 D58 -0.62340 -0.00001 -0.00356 -0.00033 -0.00389 -0.62729 D59 -0.48298 -0.00002 -0.00415 -0.00046 -0.00460 -0.48758 D60 -1.09254 -0.00001 -0.00363 -0.00039 -0.00402 -1.09656 D61 0.03472 -0.00002 -0.00311 -0.00059 -0.00369 0.03103 D62 -2.55237 -0.00002 -0.00109 -0.00030 -0.00139 -2.55376 D63 -2.98242 -0.00002 -0.00146 -0.00039 -0.00185 -2.98427 D64 1.87412 -0.00001 -0.00023 0.00002 -0.00022 1.87391 D65 0.47368 -0.00001 -0.00295 0.00011 -0.00285 0.47083 D66 0.04362 -0.00001 -0.00333 0.00003 -0.00331 0.04031 D67 -1.38302 0.00000 -0.00210 0.00043 -0.00167 -1.38469 D68 -1.85716 0.00000 -0.00005 -0.00006 -0.00011 -1.85727 D69 -2.28722 0.00000 -0.00043 -0.00014 -0.00057 -2.28778 D70 2.56933 0.00001 0.00080 0.00026 0.00107 2.57039 D71 -3.13032 0.00000 -0.00084 -0.00037 -0.00122 -3.13154 D72 1.05587 0.00000 -0.00113 -0.00050 -0.00163 1.05424 D73 -1.08866 0.00001 -0.00144 0.00005 -0.00139 -1.09005 D74 -1.02967 0.00000 -0.00158 -0.00029 -0.00186 -1.03153 D75 -3.12666 0.00000 -0.00186 -0.00042 -0.00228 -3.12894 D76 1.01199 0.00001 -0.00217 0.00014 -0.00203 1.00996 D77 1.05965 0.00000 -0.00178 -0.00028 -0.00205 1.05760 D78 -1.03734 0.00000 -0.00206 -0.00041 -0.00247 -1.03981 D79 3.10131 0.00001 -0.00237 0.00015 -0.00222 3.09909 D80 1.82437 0.00000 -0.00016 -0.00016 -0.00032 1.82405 D81 1.77687 -0.00001 -0.00085 -0.00030 -0.00116 1.77572 D82 1.36845 0.00000 -0.00014 -0.00018 -0.00031 1.36814 D83 -2.46474 0.00001 0.00127 0.00014 0.00141 -2.46333 D84 -1.90413 0.00000 -0.00058 -0.00001 -0.00059 -1.90472 D85 1.64245 0.00000 0.00072 -0.00059 0.00013 1.64258 D86 2.51970 0.00000 0.00009 0.00002 0.00011 2.51981 D87 -1.30431 -0.00001 -0.00143 -0.00034 -0.00176 -1.30607 D88 -1.27829 0.00000 -0.00055 -0.00014 -0.00069 -1.27898 D89 0.52136 0.00000 0.00001 0.00005 0.00006 0.52142 D90 -0.52210 0.00000 -0.00007 -0.00006 -0.00013 -0.52223 D91 -1.65273 -0.00002 -0.00063 -0.00024 -0.00086 -1.65359 D92 -2.52084 -0.00001 -0.00051 -0.00023 -0.00075 -2.52159 D93 2.52147 0.00001 0.00053 0.00024 0.00077 2.52225 D94 1.65343 0.00002 0.00064 0.00025 0.00090 1.65433 D95 -2.46441 -0.00001 -0.00069 -0.00018 -0.00086 -2.46528 D96 -3.00963 -0.00001 -0.00070 -0.00022 -0.00092 -3.01055 D97 -1.92420 -0.00001 -0.00089 -0.00019 -0.00108 -1.92528 D98 2.46666 0.00001 0.00076 0.00021 0.00097 2.46764 D99 1.92145 0.00001 0.00074 0.00018 0.00092 1.92237 D100 3.00687 0.00001 0.00056 0.00020 0.00076 3.00763 D101 -3.13894 0.00000 0.00004 -0.00002 0.00002 -3.13892 D102 2.59903 0.00000 0.00002 -0.00006 -0.00004 2.59900 D103 -2.59873 0.00000 -0.00017 -0.00003 -0.00020 -2.59892 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.004437 0.001800 NO RMS Displacement 0.000672 0.001200 YES Predicted change in Energy=-4.118042D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.097369 0.323206 1.193727 2 1 0 1.187469 0.316252 1.169153 3 1 0 -0.275410 1.347641 1.168980 4 1 0 -0.257417 -0.179674 2.093006 5 6 0 -1.942676 -0.419820 0.015489 6 1 0 -2.292227 0.613077 0.008343 7 1 0 -2.314597 -0.950669 -0.860461 8 1 0 -2.269446 -0.920148 0.926750 9 6 0 0.079685 -1.848100 0.014545 10 1 0 -0.295701 -2.375442 -0.862064 11 1 0 1.170023 -1.832398 0.007978 12 1 0 -0.282831 -2.324643 0.925058 13 6 0 0.074728 0.291787 -1.262600 14 1 0 1.167652 0.297809 -1.225925 15 1 0 -0.283295 1.324380 -1.223564 16 6 0 -0.389253 -0.361196 -2.482922 17 7 0 -0.768405 -0.894979 -3.440017 18 7 0 -0.429055 -0.422560 -0.011173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090399 0.000000 3 H 1.090433 1.789910 0.000000 4 H 1.089709 1.785257 1.785172 0.000000 5 C 2.470246 3.416219 2.689654 2.685861 0.000000 6 H 2.683157 3.680200 2.440126 3.019061 1.090465 7 H 3.414677 4.241330 3.682274 3.680950 1.089685 8 H 2.686823 3.679362 3.029475 2.440638 1.089727 9 C 2.470901 2.691603 3.416368 2.686500 2.475870 10 H 3.415184 3.683864 4.241096 3.681752 2.703162 11 H 2.683881 2.442402 3.681012 3.019342 3.418235 12 H 2.688464 3.032439 3.680383 2.442466 2.685285 13 C 2.456632 2.674362 2.673949 3.404803 2.491950 14 H 2.645915 2.395231 2.986661 3.643366 3.424944 15 H 2.643965 2.984052 2.392670 3.641770 2.707587 16 C 3.771332 4.035175 4.033543 4.581424 2.942553 17 N 4.868790 5.151405 5.149295 5.602421 3.680382 18 N 1.511646 2.133580 2.133068 2.125094 1.513858 6 7 8 9 10 6 H 0.000000 7 H 1.789028 0.000000 8 H 1.787392 1.788042 0.000000 9 C 3.418099 2.702518 2.685448 0.000000 10 H 3.697969 2.471016 3.035359 1.089701 0.000000 11 H 4.238813 3.697866 3.675091 1.090471 1.788916 12 H 3.675356 3.033802 2.432951 1.089745 1.787890 13 C 2.705735 2.722918 3.428876 2.492035 2.722455 14 H 3.686947 3.717300 4.234510 2.706911 3.069214 15 H 2.461575 3.071461 3.688706 3.424806 3.717461 16 C 3.282822 2.585886 3.933626 2.944168 2.587106 17 N 4.060475 3.007976 4.617620 3.682621 3.010160 18 N 2.131744 2.134351 2.124696 1.513818 2.134373 11 12 13 14 15 11 H 0.000000 12 H 1.787212 0.000000 13 C 2.706696 3.429198 0.000000 14 H 2.461769 3.688887 1.093556 0.000000 15 H 3.687015 4.234613 1.093596 1.777386 0.000000 16 C 3.286390 3.934562 1.459743 2.106723 2.106745 17 N 4.065087 4.618831 2.619243 3.173841 3.173886 18 N 2.131916 2.125049 1.526485 2.131673 2.131416 16 17 18 16 C 0.000000 17 N 1.159618 0.000000 18 N 2.472830 3.477831 0.000000 Symmetry turned off by external request. Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4760790 1.7553162 1.7389638 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.8799755963 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 160 RedAO= T NBF= 160 NBsUse= 160 1.00D-06 NBFU= 160 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UB3LYP) = -306.393766107 A.U. after 7 cycles Convg = 0.9058D-08 -V/T = 2.0099 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000027032 -0.000040977 0.000045332 2 1 -0.000000982 0.000002573 -0.000004630 3 1 0.000000960 -0.000002582 -0.000000835 4 1 0.000000910 -0.000005985 -0.000007179 5 6 -0.000003738 -0.000003901 -0.000052410 6 1 -0.000036719 -0.000031754 0.000019600 7 1 0.000057076 -0.000037322 0.000005715 8 1 0.000004384 0.000001929 0.000006822 9 6 0.000007871 0.000000125 -0.000064449 10 1 -0.000054073 0.000029423 0.000010903 11 1 -0.000014191 -0.000045546 0.000014648 12 1 0.000003676 0.000007437 0.000003807 13 6 0.000071393 0.000103646 0.000151822 14 1 -0.000013400 -0.000011908 -0.000048691 15 1 -0.000015452 -0.000013445 -0.000043746 16 6 -0.000035484 -0.000035809 -0.000040663 17 7 -0.000016980 -0.000016367 0.000021344 18 7 0.000071780 0.000100464 -0.000017387 ------------------------------------------------------------------- Cartesian Forces: Max 0.000151822 RMS 0.000040876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000047597 RMS 0.000009295 Search for a local minimum. Step number 24 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 24 DE= -1.03D-06 DEPred=-4.12D-07 R= 2.50D+00 SS= 1.41D+00 RLast= 1.94D-02 DXNew= 2.4301D+00 5.8113D-02 Trust test= 2.50D+00 RLast= 1.94D-02 DXMaxT set to 1.44D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 0 0 ITU= 1 0 1 0 Eigenvalues --- 0.00090 0.00352 0.00664 0.00815 0.00896 Eigenvalues --- 0.01263 0.01443 0.01708 0.01830 0.01949 Eigenvalues --- 0.02278 0.02706 0.03220 0.03286 0.03974 Eigenvalues --- 0.04003 0.04219 0.04381 0.04493 0.05006 Eigenvalues --- 0.05427 0.05477 0.06021 0.06068 0.06642 Eigenvalues --- 0.07296 0.07878 0.08505 0.08867 0.15097 Eigenvalues --- 0.16000 0.16080 0.16557 0.18101 0.19974 Eigenvalues --- 0.22397 0.23618 0.24593 0.24890 0.29285 Eigenvalues --- 0.29557 0.33131 0.33161 0.34032 0.34312 Eigenvalues --- 0.34439 0.36975 0.92060 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-7.23293946D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.13134 -1.58809 0.42846 0.15392 -0.12564 Iteration 1 RMS(Cart)= 0.00047951 RMS(Int)= 0.00000081 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000060 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06056 0.00000 0.00001 -0.00001 0.00001 2.06056 R2 2.06062 0.00000 0.00002 -0.00001 0.00001 2.06063 R3 2.05925 0.00000 -0.00004 0.00000 -0.00004 2.05921 R4 2.85660 -0.00001 -0.00020 -0.00001 -0.00021 2.85639 R5 2.06068 -0.00001 0.00002 -0.00003 0.00000 2.06068 R6 2.05921 -0.00002 -0.00004 -0.00001 -0.00005 2.05916 R7 2.05928 0.00000 -0.00005 0.00001 -0.00003 2.05925 R8 4.70910 0.00000 0.00025 -0.00024 0.00001 4.70911 R9 5.11660 0.00001 0.00036 0.00000 0.00036 5.11696 R10 5.56062 0.00000 -0.00095 -0.00057 -0.00152 5.55910 R11 2.86078 0.00000 0.00008 -0.00003 0.00006 2.86083 R12 5.11310 0.00002 0.00001 -0.00023 -0.00022 5.11288 R13 5.14557 0.00000 0.00082 -0.00046 0.00036 5.14593 R14 4.88662 -0.00002 -0.00039 -0.00098 -0.00137 4.88525 R15 5.68425 -0.00001 -0.00191 -0.00157 -0.00349 5.68076 R16 2.05924 -0.00002 -0.00004 -0.00001 -0.00005 2.05918 R17 2.06069 -0.00001 0.00003 -0.00003 0.00000 2.06069 R18 2.05932 0.00000 -0.00005 0.00001 -0.00003 2.05929 R19 4.70926 0.00000 0.00029 -0.00022 0.00007 4.70933 R20 5.11532 0.00001 0.00025 0.00003 0.00028 5.11560 R21 5.56367 -0.00001 -0.00078 -0.00055 -0.00133 5.56234 R22 2.86070 0.00000 0.00011 -0.00003 0.00008 2.86078 R23 5.14469 0.00000 0.00095 -0.00039 0.00056 5.14526 R24 4.88892 -0.00001 -0.00009 -0.00091 -0.00100 4.88792 R25 5.68838 -0.00001 -0.00166 -0.00149 -0.00315 5.68523 R26 5.11491 0.00002 0.00002 -0.00019 -0.00017 5.11474 R27 2.06652 -0.00001 0.00000 -0.00002 -0.00002 2.06650 R28 2.06660 0.00000 0.00000 -0.00002 -0.00002 2.06658 R29 2.75852 0.00005 -0.00005 0.00017 0.00012 2.75864 R30 2.88464 -0.00001 0.00015 -0.00026 -0.00011 2.88452 R31 4.02828 0.00000 0.00003 -0.00001 0.00002 4.02829 R32 4.02779 0.00000 0.00006 -0.00002 0.00004 4.02783 R33 2.19136 0.00000 0.00000 0.00000 0.00000 2.19136 R34 4.67297 0.00001 -0.00051 -0.00035 -0.00086 4.67211 A1 1.92543 0.00000 -0.00004 0.00001 -0.00003 1.92540 A2 1.91893 0.00001 -0.00002 0.00005 0.00004 1.91897 A3 1.90397 0.00000 0.00006 -0.00004 0.00002 1.90398 A4 1.91875 0.00001 -0.00003 0.00006 0.00003 1.91878 A5 1.90323 0.00000 0.00005 -0.00004 0.00001 1.90324 A6 1.89308 -0.00001 -0.00003 -0.00004 -0.00007 1.89302 A7 1.92492 0.00001 -0.00017 0.00015 -0.00002 1.92489 A8 1.92224 0.00000 -0.00039 0.00011 -0.00028 1.92196 A9 1.14096 0.00001 -0.00007 0.00000 -0.00007 1.14089 A10 1.71610 0.00001 -0.00059 0.00007 -0.00052 1.71558 A11 1.89874 0.00001 0.00036 -0.00004 0.00033 1.89907 A12 1.92431 0.00000 0.00040 -0.00007 0.00033 1.92463 A13 1.72656 0.00000 0.00066 -0.00011 0.00055 1.72711 A14 1.90310 0.00000 -0.00012 -0.00017 -0.00029 1.90281 A15 2.50271 -0.00001 -0.00010 -0.00001 -0.00012 2.50259 A16 2.64134 -0.00001 0.00095 -0.00017 0.00078 2.64212 A17 1.88990 -0.00001 -0.00008 0.00001 -0.00007 1.88983 A18 0.75987 0.00001 0.00008 0.00007 0.00015 0.76002 A19 2.10006 0.00001 -0.00013 0.00033 0.00021 2.10027 A20 0.94449 0.00001 0.00014 0.00025 0.00039 0.94488 A21 1.92471 0.00001 -0.00019 0.00016 -0.00003 1.92468 A22 1.92402 -0.00001 0.00043 -0.00009 0.00034 1.92435 A23 1.72485 0.00001 0.00070 -0.00008 0.00061 1.72547 A24 1.90316 0.00000 -0.00011 -0.00016 -0.00027 1.90289 A25 1.92192 0.00000 -0.00040 0.00011 -0.00028 1.92163 A26 1.14170 0.00001 -0.00010 0.00002 -0.00008 1.14162 A27 1.71821 0.00001 -0.00060 0.00007 -0.00053 1.71768 A28 1.89902 0.00001 0.00038 -0.00003 0.00035 1.89937 A29 2.50318 -0.00001 -0.00015 -0.00003 -0.00019 2.50299 A30 2.63960 -0.00001 0.00096 -0.00017 0.00079 2.64038 A31 1.89041 -0.00001 -0.00011 0.00000 -0.00012 1.89029 A32 0.75964 0.00001 0.00007 0.00006 0.00013 0.75977 A33 2.10022 0.00001 -0.00020 0.00030 0.00010 2.10031 A34 0.94409 0.00001 0.00010 0.00023 0.00033 0.94443 A35 1.03973 -0.00001 -0.00025 0.00000 -0.00025 1.03948 A36 1.08673 -0.00001 -0.00071 -0.00007 -0.00078 1.08595 A37 1.43310 -0.00001 -0.00008 0.00001 -0.00007 1.43303 A38 2.48729 0.00001 -0.00008 0.00020 0.00012 2.48741 A39 0.67163 0.00000 -0.00010 0.00008 -0.00002 0.67161 A40 1.43334 -0.00001 -0.00009 0.00001 -0.00008 1.43326 A41 1.49893 -0.00002 -0.00077 -0.00006 -0.00083 1.49811 A42 1.79947 -0.00001 0.00027 0.00003 0.00031 1.79978 A43 2.60193 0.00001 0.00069 0.00021 0.00090 2.60283 A44 1.14255 0.00001 0.00008 0.00011 0.00019 1.14274 A45 1.73934 -0.00001 -0.00086 -0.00014 -0.00100 1.73833 A46 0.90432 0.00000 0.00021 0.00003 0.00023 0.90455 A47 1.08630 -0.00001 -0.00068 -0.00006 -0.00074 1.08556 A48 0.94201 -0.00002 -0.00109 -0.00016 -0.00125 0.94076 A49 1.49840 -0.00002 -0.00074 -0.00005 -0.00079 1.49760 A50 2.63528 -0.00001 -0.00074 0.00003 -0.00071 2.63458 A51 1.70954 0.00001 0.00040 0.00013 0.00053 1.71007 A52 0.89669 -0.00001 -0.00027 0.00003 -0.00024 0.89645 A53 2.48676 0.00001 -0.00007 0.00019 0.00012 2.48688 A54 0.67153 0.00000 -0.00011 0.00007 -0.00004 0.67149 A55 1.70767 0.00001 0.00031 0.00014 0.00045 1.70812 A56 2.63679 -0.00001 -0.00067 0.00001 -0.00065 2.63613 A57 0.89695 -0.00001 -0.00030 0.00002 -0.00028 0.89667 A58 1.14192 0.00001 0.00000 0.00012 0.00012 1.14204 A59 2.59970 0.00001 0.00064 0.00021 0.00085 2.60055 A60 1.74162 -0.00001 -0.00081 -0.00015 -0.00096 1.74066 A61 0.90391 0.00000 0.00022 0.00002 0.00024 0.90415 A62 1.89737 0.00001 0.00036 -0.00002 0.00034 1.89771 A63 1.92641 0.00000 0.00007 -0.00007 0.00000 1.92641 A64 1.92640 0.00000 0.00007 -0.00005 0.00002 1.92642 A65 0.86818 0.00000 -0.00001 0.00005 0.00004 0.86822 A66 1.01412 -0.00001 -0.00038 0.00001 -0.00037 1.01374 A67 2.11647 0.00000 -0.00076 -0.00033 -0.00109 2.11538 A68 1.01365 -0.00001 -0.00037 0.00002 -0.00035 1.01330 A69 0.99602 -0.00001 -0.00092 -0.00005 -0.00098 0.99504 A70 0.87004 0.00000 0.00006 0.00007 0.00013 0.87017 A71 2.11734 0.00000 -0.00078 -0.00033 -0.00111 2.11623 A72 0.86980 0.00000 0.00003 0.00007 0.00010 0.86991 A73 2.51207 0.00000 -0.00068 -0.00030 -0.00098 2.51109 A74 0.84621 -0.00001 -0.00053 0.00002 -0.00050 0.84571 A75 1.91056 0.00000 0.00029 -0.00004 0.00025 1.91080 A76 1.91134 0.00000 0.00029 -0.00004 0.00024 1.91159 A77 1.88352 0.00001 -0.00009 0.00020 0.00011 1.88363 A78 1.59745 0.00001 0.00002 0.00023 0.00025 1.59770 A79 1.59602 0.00001 -0.00003 0.00023 0.00019 1.59622 A80 2.46368 0.00002 0.00007 0.00033 0.00040 2.46408 A81 1.91497 -0.00002 -0.00056 -0.00011 -0.00068 1.91429 A82 2.43157 0.00000 0.00006 -0.00003 0.00002 2.43159 A83 2.43181 0.00000 0.00006 -0.00002 0.00004 2.43185 A84 0.86012 0.00000 0.00011 -0.00001 0.00010 0.86021 A85 0.93967 0.00001 0.00009 0.00006 0.00015 0.93983 A86 0.93973 0.00001 0.00009 0.00007 0.00016 0.93988 A87 3.06319 0.00001 -0.00046 0.00012 -0.00035 3.06285 A88 3.64887 0.00000 0.00112 -0.00017 0.00095 3.64982 A89 3.12988 0.00000 -0.00033 -0.00016 -0.00049 3.12939 A90 2.57208 0.00000 -0.00094 0.00011 -0.00083 2.57125 A91 2.98875 -0.00001 0.00021 -0.00018 0.00003 2.98878 A92 3.12309 0.00000 -0.00039 -0.00026 -0.00065 3.12244 D1 3.14021 -0.00001 -0.00009 -0.00005 -0.00014 3.14007 D2 1.04011 0.00001 0.00024 0.00015 0.00039 1.04050 D3 -1.05174 0.00000 0.00007 0.00004 0.00011 -1.05163 D4 -0.62111 0.00000 0.00015 0.00004 0.00019 -0.62093 D5 -1.48154 0.00000 0.00004 0.00005 0.00008 -1.48146 D6 -1.05333 0.00000 0.00001 0.00004 0.00006 -1.05328 D7 -1.03907 -0.00001 -0.00007 -0.00009 -0.00016 -1.03922 D8 -3.13917 0.00001 0.00026 0.00011 0.00037 -3.13879 D9 1.05217 0.00000 0.00009 0.00000 0.00009 1.05226 D10 1.48280 0.00000 0.00017 0.00000 0.00017 1.48296 D11 0.62237 0.00000 0.00006 0.00001 0.00006 0.62244 D12 1.05058 0.00000 0.00004 0.00000 0.00004 1.05062 D13 1.05025 -0.00001 -0.00009 -0.00006 -0.00015 1.05010 D14 -1.04985 0.00001 0.00025 0.00013 0.00038 -1.04947 D15 3.14148 0.00000 0.00007 0.00002 0.00010 3.14158 D16 -2.71107 0.00000 0.00015 0.00002 0.00017 -2.71090 D17 2.71169 0.00000 0.00004 0.00003 0.00007 2.71176 D18 3.13989 0.00000 0.00002 0.00003 0.00004 3.13994 D19 1.52945 0.00001 -0.00080 -0.00006 -0.00087 1.52858 D20 -2.62712 0.00000 -0.00114 0.00013 -0.00101 -2.62813 D21 0.36111 -0.00001 -0.00095 -0.00003 -0.00098 0.36014 D22 -0.55443 -0.00001 -0.00107 0.00000 -0.00107 -0.55550 D23 0.62936 0.00000 0.00232 -0.00018 0.00214 0.63151 D24 1.09861 0.00000 0.00240 -0.00012 0.00228 1.10089 D25 0.48937 0.00001 0.00285 -0.00017 0.00269 0.49205 D26 -0.02525 0.00002 0.00288 -0.00004 0.00284 -0.02242 D27 2.55421 0.00001 0.00113 -0.00001 0.00111 2.55533 D28 2.98409 0.00001 0.00148 0.00003 0.00151 2.98560 D29 -1.87167 0.00000 0.00060 -0.00021 0.00039 -1.87128 D30 -0.46949 0.00000 0.00171 -0.00031 0.00140 -0.46808 D31 -0.03961 0.00000 0.00206 -0.00026 0.00180 -0.03781 D32 1.38782 -0.00001 0.00118 -0.00051 0.00068 1.38849 D33 1.85511 0.00000 0.00009 0.00001 0.00010 1.85522 D34 2.28499 0.00000 0.00044 0.00006 0.00050 2.28549 D35 -2.57077 -0.00001 -0.00044 -0.00019 -0.00062 -2.57139 D36 1.03226 0.00001 0.00103 0.00017 0.00121 1.03346 D37 3.13014 -0.00001 0.00122 0.00002 0.00124 3.13138 D38 -1.01044 -0.00001 0.00052 -0.00015 0.00036 -1.01008 D39 3.13232 0.00002 0.00098 0.00023 0.00120 3.13352 D40 -1.05298 0.00001 0.00116 0.00007 0.00124 -1.05175 D41 1.08962 0.00000 0.00046 -0.00010 0.00036 1.08998 D42 -1.05680 0.00001 0.00134 0.00005 0.00139 -1.05541 D43 1.04108 0.00000 0.00153 -0.00010 0.00143 1.04251 D44 -3.09950 -0.00001 0.00082 -0.00027 0.00055 -3.09895 D45 2.45978 0.00000 -0.00100 0.00008 -0.00092 2.45887 D46 -1.82654 0.00000 0.00004 0.00012 0.00016 -1.82638 D47 -1.37028 0.00000 0.00001 0.00015 0.00016 -1.37013 D48 -1.77856 0.00001 0.00063 0.00016 0.00080 -1.77776 D49 -1.64095 0.00002 0.00050 0.00062 0.00112 -1.63983 D50 1.90404 -0.00001 0.00006 -0.00005 0.00001 1.90405 D51 -2.52243 0.00000 -0.00030 0.00005 -0.00025 -2.52268 D52 1.30820 0.00001 0.00138 0.00007 0.00145 1.30966 D53 1.27745 0.00000 0.00049 0.00006 0.00054 1.27800 D54 -1.53342 -0.00001 0.00081 0.00006 0.00087 -1.53255 D55 2.62388 0.00000 0.00115 -0.00013 0.00102 2.62490 D56 -0.36487 0.00001 0.00094 0.00006 0.00099 -0.36388 D57 0.55070 0.00001 0.00110 0.00002 0.00112 0.55183 D58 -0.62729 0.00000 -0.00249 0.00016 -0.00232 -0.62962 D59 -0.48758 -0.00001 -0.00299 0.00016 -0.00283 -0.49041 D60 -1.09656 0.00000 -0.00258 0.00011 -0.00247 -1.09903 D61 0.03103 -0.00002 -0.00283 0.00004 -0.00279 0.02824 D62 -2.55376 -0.00001 -0.00118 0.00000 -0.00118 -2.55494 D63 -2.98427 -0.00001 -0.00153 -0.00004 -0.00157 -2.98584 D64 1.87391 -0.00001 -0.00069 0.00020 -0.00048 1.87343 D65 0.47083 0.00000 -0.00195 0.00027 -0.00168 0.46915 D66 0.04031 0.00000 -0.00230 0.00023 -0.00207 0.03824 D67 -1.38469 0.00001 -0.00146 0.00047 -0.00098 -1.38567 D68 -1.85727 0.00000 -0.00019 -0.00001 -0.00020 -1.85747 D69 -2.28778 0.00000 -0.00054 -0.00005 -0.00059 -2.28838 D70 2.57039 0.00001 0.00030 0.00020 0.00050 2.57089 D71 -3.13154 -0.00002 -0.00107 -0.00026 -0.00133 -3.13287 D72 1.05424 -0.00001 -0.00125 -0.00011 -0.00137 1.05288 D73 -1.09005 0.00000 -0.00064 0.00007 -0.00057 -1.09062 D74 -1.03153 -0.00001 -0.00113 -0.00018 -0.00131 -1.03284 D75 -3.12894 0.00001 -0.00131 -0.00003 -0.00134 -3.13028 D76 1.00996 0.00001 -0.00070 0.00015 -0.00055 1.00941 D77 1.05760 -0.00001 -0.00145 -0.00007 -0.00151 1.05608 D78 -1.03981 0.00000 -0.00164 0.00009 -0.00155 -1.04136 D79 3.09909 0.00001 -0.00102 0.00026 -0.00076 3.09833 D80 1.82405 0.00000 -0.00009 -0.00012 -0.00022 1.82383 D81 1.77572 -0.00001 -0.00065 -0.00016 -0.00081 1.77491 D82 1.36814 0.00000 -0.00009 -0.00016 -0.00026 1.36788 D83 -2.46333 0.00000 0.00103 -0.00006 0.00096 -2.46237 D84 -1.90472 0.00001 -0.00004 0.00006 0.00002 -1.90469 D85 1.64258 -0.00002 -0.00035 -0.00058 -0.00093 1.64165 D86 2.51981 0.00000 0.00027 -0.00004 0.00023 2.52004 D87 -1.30607 -0.00001 -0.00140 -0.00008 -0.00148 -1.30756 D88 -1.27898 0.00000 -0.00050 -0.00004 -0.00054 -1.27952 D89 0.52142 0.00000 0.00000 0.00002 0.00002 0.52143 D90 -0.52223 0.00000 -0.00004 -0.00002 -0.00007 -0.52229 D91 -1.65359 -0.00001 -0.00070 -0.00004 -0.00075 -1.65434 D92 -2.52159 -0.00001 -0.00059 -0.00012 -0.00071 -2.52230 D93 2.52225 0.00001 0.00061 0.00013 0.00075 2.52299 D94 1.65433 0.00001 0.00074 0.00005 0.00079 1.65512 D95 -2.46528 -0.00001 -0.00066 -0.00008 -0.00074 -2.46601 D96 -3.01055 0.00000 -0.00079 -0.00004 -0.00083 -3.01138 D97 -1.92528 -0.00001 -0.00073 -0.00011 -0.00084 -1.92612 D98 2.46764 0.00001 0.00076 0.00010 0.00086 2.46850 D99 1.92237 0.00001 0.00063 0.00014 0.00077 1.92313 D100 3.00763 0.00000 0.00070 0.00006 0.00076 3.00839 D101 -3.13892 0.00000 0.00000 0.00001 0.00001 -3.13891 D102 2.59900 0.00000 -0.00014 0.00005 -0.00009 2.59891 D103 -2.59892 0.00000 -0.00007 -0.00003 -0.00010 -2.59902 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.002713 0.001800 NO RMS Displacement 0.000480 0.001200 YES Predicted change in Energy=-2.187951D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.097351 0.323200 1.193941 2 1 0 1.187459 0.316369 1.169516 3 1 0 -0.275505 1.347618 1.169433 4 1 0 -0.257536 -0.179995 2.092979 5 6 0 -1.942470 -0.420005 0.015117 6 1 0 -2.292724 0.612646 0.006979 7 1 0 -2.313665 -0.951794 -0.860538 8 1 0 -2.269227 -0.919485 0.926828 9 6 0 0.079450 -1.847989 0.014221 10 1 0 -0.297137 -2.375034 -0.862018 11 1 0 1.169792 -1.833070 0.006587 12 1 0 -0.282222 -2.324129 0.925259 13 6 0 0.075087 0.292279 -1.262358 14 1 0 1.168005 0.298057 -1.225818 15 1 0 -0.283048 1.324825 -1.223409 16 6 0 -0.389218 -0.361054 -2.482446 17 7 0 -0.768964 -0.895691 -3.438827 18 7 0 -0.428812 -0.422227 -0.011144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090403 0.000000 3 H 1.090438 1.789899 0.000000 4 H 1.089687 1.785266 1.785178 0.000000 5 C 2.470395 3.416335 2.689928 2.685910 0.000000 6 H 2.684235 3.681161 2.441446 3.020209 1.090464 7 H 3.414600 4.241135 3.682686 3.680570 1.089659 8 H 2.686318 3.678983 3.028785 2.440010 1.089710 9 C 2.471057 2.691996 3.416492 2.686447 2.475338 10 H 3.415122 3.684401 4.240920 3.681273 2.701597 11 H 2.685040 2.443932 3.682101 3.020422 3.418040 12 H 2.687865 3.031807 3.679864 2.441616 2.685232 13 C 2.456595 2.674316 2.673998 3.404698 2.491953 14 H 2.646160 2.395483 2.987060 3.643502 3.424994 15 H 2.644151 2.984202 2.392962 3.641917 2.707777 16 C 3.771045 4.035052 4.033449 4.580899 2.941749 17 N 4.868135 5.151069 5.148981 5.601308 3.678740 18 N 1.511536 2.133499 2.132984 2.124933 1.513887 6 7 8 9 10 6 H 0.000000 7 H 1.788993 0.000000 8 H 1.787204 1.788210 0.000000 9 C 3.417892 2.700993 2.685378 0.000000 10 H 3.696451 2.468197 3.034425 1.089673 0.000000 11 H 4.239167 3.696353 3.675368 1.090471 1.788877 12 H 3.675596 3.033008 2.433356 1.089728 1.788064 13 C 2.705620 2.723107 3.428807 2.492072 2.722753 14 H 3.687193 3.717200 4.234484 2.707058 3.069920 15 H 2.461676 3.072144 3.688543 3.424891 3.717493 16 C 3.281564 2.585160 3.933119 2.943462 2.586577 17 N 4.058387 3.006131 4.616308 3.681062 3.008492 18 N 2.132008 2.134146 2.124660 1.513859 2.134193 11 12 13 14 15 11 H 0.000000 12 H 1.787020 0.000000 13 C 2.706605 3.429130 0.000000 14 H 2.461814 3.688651 1.093544 0.000000 15 H 3.687266 4.234576 1.093585 1.777586 0.000000 16 C 3.285214 3.934154 1.459808 2.106771 2.106807 17 N 4.063045 4.617640 2.619296 3.174003 3.174096 18 N 2.132212 2.124987 1.526425 2.131682 2.131437 16 17 18 16 C 0.000000 17 N 1.159616 0.000000 18 N 2.472376 3.476907 0.000000 Symmetry turned off by external request. Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4760730 1.7560694 1.7394630 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.8992996784 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 160 RedAO= T NBF= 160 NBsUse= 160 1.00D-06 NBFU= 160 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UB3LYP) = -306.393766636 A.U. after 7 cycles Convg = 0.5573D-08 -V/T = 2.0099 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016644 -0.000025457 0.000056516 2 1 -0.000001931 -0.000000461 -0.000002469 3 1 -0.000000439 -0.000004326 0.000000561 4 1 0.000003039 -0.000002380 0.000011971 5 6 0.000001860 0.000053406 -0.000028267 6 1 -0.000007343 -0.000013630 0.000012306 7 1 0.000021445 -0.000041602 0.000015126 8 1 -0.000002088 -0.000032498 -0.000002415 9 6 0.000058488 0.000030064 -0.000037760 10 1 -0.000047972 -0.000003284 0.000018978 11 1 -0.000007465 -0.000009788 0.000007611 12 1 -0.000025733 -0.000013959 -0.000006653 13 6 0.000022894 0.000032374 0.000084895 14 1 -0.000010443 0.000008161 -0.000041450 15 1 0.000001087 -0.000005602 -0.000035955 16 6 -0.000016845 -0.000015595 -0.000042377 17 7 -0.000009664 -0.000003225 0.000008014 18 7 0.000037755 0.000047801 -0.000018633 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084895 RMS 0.000027189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000031622 RMS 0.000006736 Search for a local minimum. Step number 25 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 24 25 DE= -5.29D-07 DEPred=-2.19D-07 R= 2.42D+00 Trust test= 2.42D+00 RLast= 1.33D-02 DXMaxT set to 1.44D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 0 ITU= 0 1 0 1 0 Eigenvalues --- 0.00089 0.00307 0.00661 0.00812 0.00886 Eigenvalues --- 0.01178 0.01263 0.01403 0.01820 0.01939 Eigenvalues --- 0.02278 0.02669 0.03218 0.03288 0.03935 Eigenvalues --- 0.03977 0.04003 0.04372 0.04554 0.05006 Eigenvalues --- 0.05425 0.05470 0.05980 0.06067 0.06736 Eigenvalues --- 0.07297 0.07873 0.08341 0.08537 0.15081 Eigenvalues --- 0.16000 0.16075 0.16574 0.17378 0.19501 Eigenvalues --- 0.22391 0.23482 0.24569 0.24872 0.29287 Eigenvalues --- 0.29527 0.33135 0.33161 0.34113 0.34312 Eigenvalues --- 0.34444 0.37985 0.92106 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-3.61084749D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.06021 -1.39557 0.10806 0.40499 -0.17769 Iteration 1 RMS(Cart)= 0.00029472 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06056 0.00000 0.00000 0.00000 0.00000 2.06056 R2 2.06063 0.00000 0.00000 0.00000 0.00000 2.06063 R3 2.05921 0.00001 -0.00002 0.00001 -0.00001 2.05920 R4 2.85639 0.00003 0.00000 0.00003 0.00003 2.85642 R5 2.06068 -0.00001 -0.00001 -0.00002 -0.00003 2.06065 R6 2.05916 -0.00001 -0.00003 0.00002 -0.00002 2.05914 R7 2.05925 0.00001 0.00003 -0.00001 0.00002 2.05928 R8 4.70911 0.00000 -0.00014 0.00010 -0.00004 4.70907 R9 5.11696 0.00001 0.00008 0.00023 0.00032 5.11727 R10 5.55910 0.00000 -0.00095 0.00006 -0.00090 5.55820 R11 2.86083 0.00000 0.00005 0.00000 0.00005 2.86088 R12 5.11288 0.00000 0.00015 0.00014 0.00029 5.11317 R13 5.14593 0.00000 0.00020 -0.00018 0.00002 5.14594 R14 4.88525 0.00000 -0.00082 -0.00022 -0.00105 4.88420 R15 5.68076 0.00000 -0.00168 -0.00042 -0.00210 5.67866 R16 2.05918 -0.00001 -0.00003 0.00002 -0.00001 2.05917 R17 2.06069 -0.00001 -0.00001 -0.00002 -0.00003 2.06067 R18 2.05929 0.00001 0.00003 0.00000 0.00003 2.05931 R19 4.70933 -0.00001 -0.00010 0.00012 0.00002 4.70935 R20 5.11560 0.00001 0.00009 0.00028 0.00037 5.11597 R21 5.56234 0.00000 -0.00084 0.00007 -0.00076 5.56157 R22 2.86078 -0.00001 0.00005 -0.00001 0.00005 2.86082 R23 5.14526 0.00000 0.00036 -0.00012 0.00023 5.14549 R24 4.88792 0.00000 -0.00056 -0.00016 -0.00072 4.88720 R25 5.68523 0.00000 -0.00143 -0.00036 -0.00178 5.68344 R26 5.11474 0.00000 0.00022 0.00017 0.00039 5.11513 R27 2.06650 -0.00001 -0.00005 0.00002 -0.00003 2.06647 R28 2.06658 -0.00001 -0.00005 0.00002 -0.00003 2.06655 R29 2.75864 0.00003 0.00026 -0.00004 0.00022 2.75886 R30 2.88452 0.00000 -0.00012 0.00012 0.00001 2.88453 R31 4.02829 0.00000 0.00016 0.00012 0.00028 4.02857 R32 4.02783 0.00000 0.00017 0.00010 0.00027 4.02810 R33 2.19136 0.00000 -0.00002 0.00001 0.00000 2.19135 R34 4.67211 0.00001 -0.00036 0.00011 -0.00026 4.67186 A1 1.92540 0.00000 -0.00003 0.00000 -0.00003 1.92537 A2 1.91897 0.00000 0.00007 -0.00002 0.00005 1.91901 A3 1.90398 0.00000 -0.00003 0.00000 -0.00003 1.90396 A4 1.91878 0.00000 0.00007 -0.00002 0.00005 1.91883 A5 1.90324 0.00000 -0.00003 0.00000 -0.00003 1.90321 A6 1.89302 0.00001 -0.00006 0.00004 -0.00002 1.89300 A7 1.92489 0.00001 0.00021 0.00005 0.00026 1.92515 A8 1.92196 0.00000 -0.00020 0.00015 -0.00005 1.92191 A9 1.14089 0.00001 0.00017 0.00004 0.00021 1.14110 A10 1.71558 0.00001 0.00000 0.00003 0.00004 1.71562 A11 1.89907 0.00000 0.00028 -0.00002 0.00027 1.89934 A12 1.92463 -0.00001 -0.00017 -0.00007 -0.00024 1.92440 A13 1.72711 0.00000 0.00028 -0.00010 0.00018 1.72729 A14 1.90281 0.00000 -0.00010 -0.00010 -0.00019 1.90261 A15 2.50259 -0.00001 -0.00002 0.00000 -0.00002 2.50257 A16 2.64212 -0.00001 0.00022 -0.00017 0.00004 2.64217 A17 1.88983 -0.00001 -0.00002 -0.00002 -0.00004 1.88979 A18 0.76002 0.00000 0.00006 0.00000 0.00005 0.76007 A19 2.10027 0.00000 0.00005 0.00018 0.00024 2.10051 A20 0.94488 0.00001 0.00023 0.00005 0.00028 0.94516 A21 1.92468 0.00001 0.00020 0.00007 0.00027 1.92495 A22 1.92435 -0.00001 -0.00019 -0.00009 -0.00028 1.92408 A23 1.72547 0.00001 0.00035 -0.00008 0.00026 1.72573 A24 1.90289 0.00000 -0.00006 -0.00009 -0.00016 1.90273 A25 1.92163 0.00000 -0.00019 0.00014 -0.00005 1.92158 A26 1.14162 0.00001 0.00018 0.00006 0.00024 1.14186 A27 1.71768 0.00001 0.00001 0.00004 0.00005 1.71773 A28 1.89937 0.00000 0.00031 -0.00001 0.00030 1.89967 A29 2.50299 -0.00001 -0.00007 -0.00001 -0.00008 2.50291 A30 2.64038 -0.00001 0.00019 -0.00017 0.00002 2.64040 A31 1.89029 -0.00001 -0.00006 -0.00002 -0.00008 1.89021 A32 0.75977 0.00000 0.00005 -0.00001 0.00004 0.75981 A33 2.10031 0.00000 -0.00003 0.00015 0.00012 2.10043 A34 0.94443 0.00001 0.00018 0.00004 0.00023 0.94465 A35 1.03948 0.00000 -0.00009 -0.00008 -0.00017 1.03931 A36 1.08595 -0.00001 -0.00041 -0.00009 -0.00050 1.08545 A37 1.43303 0.00000 -0.00003 -0.00010 -0.00013 1.43290 A38 2.48741 0.00001 0.00028 -0.00002 0.00026 2.48767 A39 0.67161 0.00000 0.00002 0.00002 0.00003 0.67164 A40 1.43326 0.00000 -0.00003 -0.00010 -0.00013 1.43313 A41 1.49811 -0.00001 -0.00045 -0.00011 -0.00056 1.49755 A42 1.79978 -0.00001 0.00012 -0.00012 0.00000 1.79978 A43 2.60283 0.00001 0.00071 -0.00006 0.00065 2.60347 A44 1.14274 0.00001 0.00014 0.00009 0.00022 1.14296 A45 1.73833 0.00000 -0.00053 0.00000 -0.00053 1.73780 A46 0.90455 0.00000 0.00010 -0.00005 0.00005 0.90461 A47 1.08556 -0.00001 -0.00039 -0.00008 -0.00047 1.08510 A48 0.94076 -0.00001 -0.00069 -0.00011 -0.00080 0.93996 A49 1.49760 -0.00001 -0.00044 -0.00010 -0.00053 1.49707 A50 2.63458 0.00000 -0.00037 0.00001 -0.00036 2.63421 A51 1.71007 0.00001 0.00022 0.00011 0.00033 1.71041 A52 0.89645 0.00000 -0.00010 0.00001 -0.00009 0.89636 A53 2.48688 0.00001 0.00027 -0.00004 0.00023 2.48711 A54 0.67149 0.00000 0.00000 0.00001 0.00002 0.67150 A55 1.70812 0.00001 0.00021 0.00012 0.00033 1.70845 A56 2.63613 0.00000 -0.00037 -0.00001 -0.00038 2.63575 A57 0.89667 0.00000 -0.00013 0.00000 -0.00013 0.89654 A58 1.14204 0.00001 0.00013 0.00011 0.00023 1.14227 A59 2.60055 0.00001 0.00070 -0.00008 0.00062 2.60117 A60 1.74066 0.00000 -0.00050 0.00000 -0.00050 1.74016 A61 0.90415 0.00000 0.00010 -0.00006 0.00004 0.90419 A62 1.89771 0.00000 0.00040 -0.00014 0.00026 1.89797 A63 1.92641 0.00000 -0.00023 0.00005 -0.00018 1.92624 A64 1.92642 0.00000 -0.00025 0.00007 -0.00018 1.92624 A65 0.86822 0.00000 0.00005 -0.00005 0.00000 0.86822 A66 1.01374 -0.00001 -0.00018 -0.00008 -0.00026 1.01348 A67 2.11538 0.00000 -0.00043 -0.00013 -0.00055 2.11483 A68 1.01330 -0.00001 -0.00017 -0.00008 -0.00024 1.01306 A69 0.99504 -0.00001 -0.00052 -0.00011 -0.00063 0.99441 A70 0.87017 0.00000 0.00009 -0.00001 0.00008 0.87025 A71 2.11623 0.00000 -0.00042 -0.00012 -0.00055 2.11568 A72 0.86991 0.00000 0.00008 -0.00002 0.00006 0.86996 A73 2.51109 0.00000 -0.00032 -0.00013 -0.00045 2.51064 A74 0.84571 -0.00001 -0.00032 -0.00006 -0.00038 0.84533 A75 1.91080 -0.00001 0.00004 0.00004 0.00008 1.91088 A76 1.91159 -0.00001 0.00004 0.00003 0.00007 1.91166 A77 1.88363 0.00002 0.00036 0.00005 0.00041 1.88404 A78 1.59770 0.00002 0.00052 0.00002 0.00054 1.59824 A79 1.59622 0.00002 0.00050 0.00001 0.00051 1.59673 A80 2.46408 0.00002 0.00055 0.00002 0.00057 2.46465 A81 1.91429 -0.00001 -0.00034 -0.00013 -0.00047 1.91382 A82 2.43159 0.00000 -0.00011 -0.00001 -0.00012 2.43147 A83 2.43185 0.00000 -0.00009 0.00001 -0.00008 2.43177 A84 0.86021 0.00000 0.00007 -0.00006 0.00001 0.86023 A85 0.93983 0.00000 0.00001 -0.00001 0.00000 0.93982 A86 0.93988 0.00000 0.00000 0.00000 0.00000 0.93988 A87 3.06285 0.00001 -0.00003 0.00019 0.00016 3.06301 A88 3.64982 0.00000 0.00015 -0.00017 -0.00002 3.64980 A89 3.12939 0.00000 -0.00015 -0.00007 -0.00022 3.12917 A90 2.57125 0.00000 -0.00009 0.00008 -0.00001 2.57124 A91 2.98878 -0.00001 -0.00008 -0.00020 -0.00028 2.98850 A92 3.12244 0.00000 -0.00018 -0.00012 -0.00030 3.12213 D1 3.14007 -0.00001 -0.00005 -0.00006 -0.00011 3.13996 D2 1.04050 0.00001 0.00032 0.00006 0.00038 1.04088 D3 -1.05163 0.00000 0.00012 -0.00001 0.00011 -1.05152 D4 -0.62093 0.00000 0.00017 -0.00004 0.00013 -0.62080 D5 -1.48146 0.00000 0.00008 0.00002 0.00011 -1.48135 D6 -1.05328 0.00000 0.00009 0.00000 0.00008 -1.05319 D7 -1.03922 -0.00001 -0.00013 -0.00005 -0.00018 -1.03940 D8 -3.13879 0.00001 0.00025 0.00006 0.00031 -3.13848 D9 1.05226 0.00000 0.00005 0.00000 0.00004 1.05230 D10 1.48296 0.00000 0.00010 -0.00003 0.00006 1.48303 D11 0.62244 0.00000 0.00001 0.00003 0.00004 0.62247 D12 1.05062 0.00000 0.00001 0.00000 0.00001 1.05063 D13 1.05010 -0.00001 -0.00009 -0.00005 -0.00014 1.04995 D14 -1.04947 0.00001 0.00028 0.00006 0.00035 -1.04913 D15 3.14158 0.00000 0.00008 0.00000 0.00008 -3.14153 D16 -2.71090 0.00000 0.00013 -0.00003 0.00010 -2.71080 D17 2.71176 0.00000 0.00005 0.00003 0.00007 2.71183 D18 3.13994 0.00000 0.00005 0.00000 0.00005 3.13999 D19 1.52858 0.00000 -0.00031 -0.00003 -0.00034 1.52824 D20 -2.62813 0.00000 -0.00054 0.00015 -0.00039 -2.62852 D21 0.36014 -0.00001 -0.00059 -0.00004 -0.00063 0.35950 D22 -0.55550 -0.00001 -0.00073 0.00002 -0.00070 -0.55620 D23 0.63151 0.00000 0.00072 -0.00035 0.00037 0.63188 D24 1.10089 0.00000 0.00079 -0.00031 0.00048 1.10137 D25 0.49205 0.00000 0.00097 -0.00035 0.00062 0.49267 D26 -0.02242 0.00000 0.00139 -0.00043 0.00095 -0.02146 D27 2.55533 0.00000 0.00054 0.00002 0.00057 2.55589 D28 2.98560 0.00000 0.00077 0.00005 0.00082 2.98641 D29 -1.87128 0.00000 0.00029 -0.00008 0.00021 -1.87107 D30 -0.46808 0.00000 0.00024 -0.00019 0.00005 -0.46803 D31 -0.03781 0.00000 0.00046 -0.00016 0.00030 -0.03751 D32 1.38849 -0.00001 -0.00002 -0.00029 -0.00031 1.38818 D33 1.85522 0.00000 0.00012 0.00000 0.00011 1.85533 D34 2.28549 0.00000 0.00034 0.00002 0.00036 2.28585 D35 -2.57139 0.00000 -0.00014 -0.00011 -0.00024 -2.57164 D36 1.03346 0.00001 0.00063 -0.00003 0.00061 1.03407 D37 3.13138 0.00000 0.00049 -0.00004 0.00045 3.13183 D38 -1.01008 -0.00001 -0.00026 -0.00010 -0.00037 -1.01044 D39 3.13352 0.00002 0.00099 -0.00003 0.00096 3.13448 D40 -1.05175 0.00001 0.00085 -0.00005 0.00080 -1.05095 D41 1.08998 0.00000 0.00010 -0.00011 -0.00001 1.08997 D42 -1.05541 0.00001 0.00072 -0.00018 0.00054 -1.05488 D43 1.04251 0.00000 0.00058 -0.00020 0.00038 1.04288 D44 -3.09895 -0.00001 -0.00018 -0.00026 -0.00044 -3.09939 D45 2.45887 0.00000 -0.00047 0.00006 -0.00041 2.45846 D46 -1.82638 0.00000 0.00007 -0.00003 0.00005 -1.82633 D47 -1.37013 0.00000 0.00005 0.00001 0.00006 -1.37007 D48 -1.77776 0.00000 0.00036 -0.00002 0.00034 -1.77742 D49 -1.63983 0.00002 0.00112 -0.00004 0.00108 -1.63875 D50 1.90405 -0.00001 -0.00031 0.00007 -0.00024 1.90381 D51 -2.52268 0.00000 -0.00020 -0.00005 -0.00024 -2.52293 D52 1.30966 0.00001 0.00089 0.00005 0.00093 1.31059 D53 1.27800 0.00000 0.00029 0.00004 0.00033 1.27833 D54 -1.53255 0.00000 0.00027 0.00003 0.00030 -1.53225 D55 2.62490 0.00000 0.00051 -0.00014 0.00037 2.62527 D56 -0.36388 0.00001 0.00059 0.00006 0.00065 -0.36323 D57 0.55183 0.00001 0.00073 0.00000 0.00073 0.55256 D58 -0.62962 0.00000 -0.00079 0.00034 -0.00045 -0.63007 D59 -0.49041 0.00000 -0.00101 0.00034 -0.00067 -0.49108 D60 -1.09903 0.00000 -0.00086 0.00029 -0.00057 -1.09960 D61 0.02824 0.00000 -0.00138 0.00044 -0.00095 0.02729 D62 -2.55494 0.00000 -0.00059 -0.00002 -0.00062 -2.55556 D63 -2.98584 0.00000 -0.00082 -0.00004 -0.00086 -2.98670 D64 1.87343 0.00000 -0.00033 0.00008 -0.00025 1.87318 D65 0.46915 0.00000 -0.00039 0.00016 -0.00023 0.46892 D66 0.03824 0.00000 -0.00061 0.00014 -0.00047 0.03777 D67 -1.38567 0.00001 -0.00013 0.00027 0.00014 -1.38553 D68 -1.85747 0.00000 -0.00016 0.00000 -0.00016 -1.85763 D69 -2.28838 0.00000 -0.00038 -0.00002 -0.00040 -2.28878 D70 2.57089 0.00000 0.00011 0.00011 0.00021 2.57110 D71 -3.13287 -0.00002 -0.00107 0.00000 -0.00107 -3.13394 D72 1.05288 -0.00001 -0.00093 0.00002 -0.00091 1.05196 D73 -1.09062 0.00000 -0.00019 0.00008 -0.00011 -1.09073 D74 -1.03284 -0.00001 -0.00068 0.00003 -0.00066 -1.03350 D75 -3.13028 0.00000 -0.00054 0.00004 -0.00050 -3.13078 D76 1.00941 0.00001 0.00020 0.00010 0.00030 1.00971 D77 1.05608 -0.00001 -0.00077 0.00017 -0.00059 1.05549 D78 -1.04136 0.00000 -0.00063 0.00019 -0.00044 -1.04180 D79 3.09833 0.00001 0.00011 0.00025 0.00037 3.09870 D80 1.82383 0.00000 -0.00012 0.00003 -0.00010 1.82373 D81 1.77491 0.00000 -0.00038 0.00002 -0.00036 1.77455 D82 1.36788 0.00000 -0.00013 -0.00002 -0.00015 1.36774 D83 -2.46237 0.00000 0.00048 -0.00004 0.00043 -2.46194 D84 -1.90469 0.00001 0.00029 -0.00004 0.00025 -1.90445 D85 1.64165 -0.00001 -0.00108 0.00010 -0.00098 1.64067 D86 2.52004 0.00000 0.00017 0.00006 0.00023 2.52027 D87 -1.30756 -0.00001 -0.00088 -0.00006 -0.00094 -1.30850 D88 -1.27952 0.00000 -0.00028 -0.00003 -0.00032 -1.27983 D89 0.52143 0.00000 -0.00001 0.00003 0.00002 0.52145 D90 -0.52229 0.00000 -0.00001 -0.00004 -0.00005 -0.52234 D91 -1.65434 0.00000 -0.00038 -0.00004 -0.00043 -1.65477 D92 -2.52230 0.00000 -0.00041 -0.00008 -0.00048 -2.52278 D93 2.52299 0.00000 0.00043 0.00008 0.00051 2.52351 D94 1.65512 0.00000 0.00042 0.00004 0.00046 1.65558 D95 -2.46601 0.00000 -0.00040 -0.00006 -0.00046 -2.46648 D96 -3.01138 0.00000 -0.00050 -0.00002 -0.00052 -3.01190 D97 -1.92612 -0.00001 -0.00041 -0.00009 -0.00050 -1.92663 D98 2.46850 0.00000 0.00048 0.00007 0.00056 2.46906 D99 1.92313 0.00001 0.00039 0.00011 0.00050 1.92364 D100 3.00839 0.00000 0.00048 0.00004 0.00052 3.00891 D101 -3.13891 0.00000 0.00003 0.00000 0.00002 -3.13889 D102 2.59891 0.00000 -0.00007 0.00004 -0.00003 2.59888 D103 -2.59902 0.00000 0.00002 -0.00003 -0.00001 -2.59904 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001679 0.001800 YES RMS Displacement 0.000295 0.001200 YES Predicted change in Energy=-7.709320D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0904 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0904 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0897 -DE/DX = 0.0 ! ! R4 R(1,18) 1.5115 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0905 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0897 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0897 -DE/DX = 0.0 ! ! R8 R(5,13) 2.492 -DE/DX = 0.0 ! ! R9 R(5,15) 2.7078 -DE/DX = 0.0 ! ! R10 R(5,16) 2.9417 -DE/DX = 0.0 ! ! R11 R(5,18) 1.5139 -DE/DX = 0.0 ! ! R12 R(6,13) 2.7056 -DE/DX = 0.0 ! ! R13 R(7,13) 2.7231 -DE/DX = 0.0 ! ! R14 R(7,16) 2.5852 -DE/DX = 0.0 ! ! R15 R(7,17) 3.0061 -DE/DX = 0.0 ! ! R16 R(9,10) 1.0897 -DE/DX = 0.0 ! ! R17 R(9,11) 1.0905 -DE/DX = 0.0 ! ! R18 R(9,12) 1.0897 -DE/DX = 0.0 ! ! R19 R(9,13) 2.4921 -DE/DX = 0.0 ! ! R20 R(9,14) 2.7071 -DE/DX = 0.0 ! ! R21 R(9,16) 2.9435 -DE/DX = 0.0 ! ! R22 R(9,18) 1.5139 -DE/DX = 0.0 ! ! R23 R(10,13) 2.7228 -DE/DX = 0.0 ! ! R24 R(10,16) 2.5866 -DE/DX = 0.0 ! ! R25 R(10,17) 3.0085 -DE/DX = 0.0 ! ! R26 R(11,13) 2.7066 -DE/DX = 0.0 ! ! R27 R(13,14) 1.0935 -DE/DX = 0.0 ! ! R28 R(13,15) 1.0936 -DE/DX = 0.0 ! ! R29 R(13,16) 1.4598 -DE/DX = 0.0 ! ! R30 R(13,18) 1.5264 -DE/DX = 0.0 ! ! R31 R(14,18) 2.1317 -DE/DX = 0.0 ! ! R32 R(15,18) 2.1314 -DE/DX = 0.0 ! ! R33 R(16,17) 1.1596 -DE/DX = 0.0 ! ! R34 R(16,18) 2.4724 -DE/DX = 0.0 ! ! A1 A(2,1,3) 110.3175 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.9487 -DE/DX = 0.0 ! ! A3 A(2,1,18) 109.0902 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.9381 -DE/DX = 0.0 ! ! A5 A(3,1,18) 109.0478 -DE/DX = 0.0 ! ! A6 A(4,1,18) 108.4618 -DE/DX = 0.0 ! ! A7 A(6,5,7) 110.2884 -DE/DX = 0.0 ! ! A8 A(6,5,8) 110.1202 -DE/DX = 0.0 ! ! A9 A(6,5,15) 65.3681 -DE/DX = 0.0 ! ! A10 A(6,5,16) 98.2956 -DE/DX = 0.0 ! ! A11 A(6,5,18) 108.8087 -DE/DX = 0.0 ! ! A12 A(7,5,8) 110.2733 -DE/DX = 0.0 ! ! A13 A(7,5,15) 98.956 -DE/DX = 0.0 ! ! A14 A(7,5,18) 109.0228 -DE/DX = 0.0 ! ! A15 A(8,5,13) 143.3878 -DE/DX = 0.0 ! ! A16 A(8,5,16) 151.3824 -DE/DX = 0.0 ! ! A17 A(8,5,18) 108.2794 -DE/DX = 0.0 ! ! A18 A(15,5,16) 43.5458 -DE/DX = 0.0 ! ! A19 A(5,7,17) 120.3367 -DE/DX = 0.0 ! ! A20 A(13,7,17) 54.1375 -DE/DX = 0.0 ! ! A21 A(10,9,11) 110.2761 -DE/DX = 0.0 ! ! A22 A(10,9,12) 110.2574 -DE/DX = 0.0 ! ! A23 A(10,9,14) 98.8619 -DE/DX = 0.0 ! ! A24 A(10,9,18) 109.0275 -DE/DX = 0.0 ! ! A25 A(11,9,12) 110.1014 -DE/DX = 0.0 ! ! A26 A(11,9,14) 65.41 -DE/DX = 0.0 ! ! A27 A(11,9,16) 98.4158 -DE/DX = 0.0 ! ! A28 A(11,9,18) 108.8261 -DE/DX = 0.0 ! ! A29 A(12,9,13) 143.4109 -DE/DX = 0.0 ! ! A30 A(12,9,16) 151.2827 -DE/DX = 0.0 ! ! A31 A(12,9,18) 108.3057 -DE/DX = 0.0 ! ! A32 A(14,9,16) 43.5318 -DE/DX = 0.0 ! ! A33 A(9,10,17) 120.3389 -DE/DX = 0.0 ! ! A34 A(13,10,17) 54.1117 -DE/DX = 0.0 ! ! A35 A(5,13,9) 59.5578 -DE/DX = 0.0 ! ! A36 A(5,13,10) 62.2203 -DE/DX = 0.0 ! ! A37 A(5,13,11) 82.1065 -DE/DX = 0.0 ! ! A38 A(5,13,14) 142.5181 -DE/DX = 0.0 ! ! A39 A(6,13,7) 38.4802 -DE/DX = 0.0 ! ! A40 A(6,13,9) 82.1199 -DE/DX = 0.0 ! ! A41 A(6,13,10) 85.8353 -DE/DX = 0.0 ! ! A42 A(6,13,11) 103.1197 -DE/DX = 0.0 ! ! A43 A(6,13,14) 149.131 -DE/DX = 0.0 ! ! A44 A(6,13,15) 65.4739 -DE/DX = 0.0 ! ! A45 A(6,13,16) 99.5991 -DE/DX = 0.0 ! ! A46 A(6,13,18) 51.8271 -DE/DX = 0.0 ! ! A47 A(7,13,9) 62.1981 -DE/DX = 0.0 ! ! A48 A(7,13,10) 53.9015 -DE/DX = 0.0 ! ! A49 A(7,13,11) 85.8062 -DE/DX = 0.0 ! ! A50 A(7,13,14) 150.95 -DE/DX = 0.0 ! ! A51 A(7,13,15) 97.9799 -DE/DX = 0.0 ! ! A52 A(7,13,18) 51.3625 -DE/DX = 0.0 ! ! A53 A(9,13,15) 142.4877 -DE/DX = 0.0 ! ! A54 A(10,13,11) 38.4733 -DE/DX = 0.0 ! ! A55 A(10,13,14) 97.8681 -DE/DX = 0.0 ! ! A56 A(10,13,15) 151.0393 -DE/DX = 0.0 ! ! A57 A(10,13,18) 51.3754 -DE/DX = 0.0 ! ! A58 A(11,13,14) 65.4339 -DE/DX = 0.0 ! ! A59 A(11,13,15) 149.0006 -DE/DX = 0.0 ! ! A60 A(11,13,16) 99.7326 -DE/DX = 0.0 ! ! A61 A(11,13,18) 51.8041 -DE/DX = 0.0 ! ! A62 A(14,13,15) 108.7307 -DE/DX = 0.0 ! ! A63 A(14,13,16) 110.3754 -DE/DX = 0.0 ! ! A64 A(15,13,16) 110.3757 -DE/DX = 0.0 ! ! A65 A(5,16,9) 49.7453 -DE/DX = 0.0 ! ! A66 A(5,16,10) 58.0831 -DE/DX = 0.0 ! ! A67 A(5,16,17) 121.2024 -DE/DX = 0.0 ! ! A68 A(7,16,9) 58.0577 -DE/DX = 0.0 ! ! A69 A(7,16,10) 57.0115 -DE/DX = 0.0 ! ! A70 A(7,16,18) 49.8572 -DE/DX = 0.0 ! ! A71 A(9,16,17) 121.251 -DE/DX = 0.0 ! ! A72 A(10,16,18) 49.8419 -DE/DX = 0.0 ! ! A73 A(17,16,18) 143.8747 -DE/DX = 0.0 ! ! A74 A(7,17,10) 48.4556 -DE/DX = 0.0 ! ! A75 A(1,18,5) 109.4809 -DE/DX = 0.0 ! ! A76 A(1,18,9) 109.5258 -DE/DX = 0.0 ! ! A77 A(1,18,13) 107.9242 -DE/DX = 0.0 ! ! A78 A(1,18,14) 91.5415 -DE/DX = 0.0 ! ! A79 A(1,18,15) 91.4564 -DE/DX = 0.0 ! ! A80 A(1,18,16) 141.1815 -DE/DX = 0.0 ! ! A81 A(5,18,9) 109.6808 -DE/DX = 0.0 ! ! A82 A(5,18,14) 139.3201 -DE/DX = 0.0 ! ! A83 A(9,18,15) 139.3347 -DE/DX = 0.0 ! ! A84 A(14,18,15) 49.2867 -DE/DX = 0.0 ! ! A85 A(14,18,16) 53.848 -DE/DX = 0.0 ! ! A86 A(15,18,16) 53.8513 -DE/DX = 0.0 ! ! A87 L(8,5,15,6,-1) 175.4883 -DE/DX = 0.0 ! ! A88 L(12,9,14,10,-1) 209.1193 -DE/DX = 0.0 ! ! A89 L(13,16,17,11,-1) 179.301 -DE/DX = 0.0 ! ! A90 L(8,5,15,6,-2) 147.3219 -DE/DX = 0.0 ! ! A91 L(12,9,14,10,-2) 171.2443 -DE/DX = 0.0 ! ! A92 L(13,16,17,11,-2) 178.9024 -DE/DX = 0.0 ! ! D1 D(2,1,18,5) 179.9127 -DE/DX = 0.0 ! ! D2 D(2,1,18,9) 59.6162 -DE/DX = 0.0 ! ! D3 D(2,1,18,13) -60.2541 -DE/DX = 0.0 ! ! D4 D(2,1,18,14) -35.5766 -DE/DX = 0.0 ! ! D5 D(2,1,18,15) -84.8812 -DE/DX = 0.0 ! ! D6 D(2,1,18,16) -60.3483 -DE/DX = 0.0 ! ! D7 D(3,1,18,5) -59.5431 -DE/DX = 0.0 ! ! D8 D(3,1,18,9) -179.8396 -DE/DX = 0.0 ! ! D9 D(3,1,18,13) 60.29 -DE/DX = 0.0 ! ! D10 D(3,1,18,14) 84.9676 -DE/DX = 0.0 ! ! D11 D(3,1,18,15) 35.663 -DE/DX = 0.0 ! ! D12 D(3,1,18,16) 60.1959 -DE/DX = 0.0 ! ! D13 D(4,1,18,5) 60.1661 -DE/DX = 0.0 ! ! D14 D(4,1,18,9) -60.1304 -DE/DX = 0.0 ! ! D15 D(4,1,18,13) -180.0008 -DE/DX = 0.0 ! ! D16 D(4,1,18,14) -155.3232 -DE/DX = 0.0 ! ! D17 D(4,1,18,15) 155.3722 -DE/DX = 0.0 ! ! D18 D(4,1,18,16) 179.9051 -DE/DX = 0.0 ! ! D19 D(6,5,7,17) 87.5815 -DE/DX = 0.0 ! ! D20 D(8,5,7,17) -150.5808 -DE/DX = 0.0 ! ! D21 D(15,5,7,17) 20.6342 -DE/DX = 0.0 ! ! D22 D(18,5,7,17) -31.8279 -DE/DX = 0.0 ! ! D23 D(8,5,13,9) 36.1826 -DE/DX = 0.0 ! ! D24 D(8,5,13,10) 63.0763 -DE/DX = 0.0 ! ! D25 D(8,5,13,11) 28.1924 -DE/DX = 0.0 ! ! D26 D(8,5,13,14) -1.2845 -DE/DX = 0.0 ! ! D27 D(6,5,16,9) 146.4095 -DE/DX = 0.0 ! ! D28 D(6,5,16,10) 171.0622 -DE/DX = 0.0 ! ! D29 D(6,5,16,17) -107.2165 -DE/DX = 0.0 ! ! D30 D(8,5,16,9) -26.8191 -DE/DX = 0.0 ! ! D31 D(8,5,16,10) -2.1665 -DE/DX = 0.0 ! ! D32 D(8,5,16,17) 79.5549 -DE/DX = 0.0 ! ! D33 D(15,5,16,9) 106.2961 -DE/DX = 0.0 ! ! D34 D(15,5,16,10) 130.9488 -DE/DX = 0.0 ! ! D35 D(15,5,16,17) -147.3299 -DE/DX = 0.0 ! ! D36 D(6,5,18,1) 59.2132 -DE/DX = 0.0 ! ! D37 D(6,5,18,9) 179.415 -DE/DX = 0.0 ! ! D38 D(6,5,18,14) -57.8731 -DE/DX = 0.0 ! ! D39 D(7,5,18,1) 179.5375 -DE/DX = 0.0 ! ! D40 D(7,5,18,9) -60.2607 -DE/DX = 0.0 ! ! D41 D(7,5,18,14) 62.4512 -DE/DX = 0.0 ! ! D42 D(8,5,18,1) -60.4707 -DE/DX = 0.0 ! ! D43 D(8,5,18,9) 59.7312 -DE/DX = 0.0 ! ! D44 D(8,5,18,14) -177.5569 -DE/DX = 0.0 ! ! D45 D(17,7,13,6) 140.8827 -DE/DX = 0.0 ! ! D46 D(17,7,13,9) -104.6438 -DE/DX = 0.0 ! ! D47 D(17,7,13,10) -78.5025 -DE/DX = 0.0 ! ! D48 D(17,7,13,11) -101.8582 -DE/DX = 0.0 ! ! D49 D(17,7,13,14) -93.9555 -DE/DX = 0.0 ! ! D50 D(17,7,13,15) 109.0938 -DE/DX = 0.0 ! ! D51 D(17,7,13,18) -144.5391 -DE/DX = 0.0 ! ! D52 D(5,7,17,10) 75.0377 -DE/DX = 0.0 ! ! D53 D(13,7,17,10) 73.224 -DE/DX = 0.0 ! ! D54 D(11,9,10,17) -87.8087 -DE/DX = 0.0 ! ! D55 D(12,9,10,17) 150.3958 -DE/DX = 0.0 ! ! D56 D(14,9,10,17) -20.8485 -DE/DX = 0.0 ! ! D57 D(18,9,10,17) 31.6175 -DE/DX = 0.0 ! ! D58 D(12,9,13,5) -36.0745 -DE/DX = 0.0 ! ! D59 D(12,9,13,6) -28.0984 -DE/DX = 0.0 ! ! D60 D(12,9,13,7) -62.9698 -DE/DX = 0.0 ! ! D61 D(12,9,13,15) 1.6178 -DE/DX = 0.0 ! ! D62 D(11,9,16,5) -146.3872 -DE/DX = 0.0 ! ! D63 D(11,9,16,7) -171.0762 -DE/DX = 0.0 ! ! D64 D(11,9,16,17) 107.3394 -DE/DX = 0.0 ! ! D65 D(12,9,16,5) 26.8801 -DE/DX = 0.0 ! ! D66 D(12,9,16,7) 2.1911 -DE/DX = 0.0 ! ! D67 D(12,9,16,17) -79.3933 -DE/DX = 0.0 ! ! D68 D(14,9,16,5) -106.4254 -DE/DX = 0.0 ! ! D69 D(14,9,16,7) -131.1144 -DE/DX = 0.0 ! ! D70 D(14,9,16,17) 147.3012 -DE/DX = 0.0 ! ! D71 D(10,9,18,1) -179.5001 -DE/DX = 0.0 ! ! D72 D(10,9,18,5) 60.3254 -DE/DX = 0.0 ! ! D73 D(10,9,18,15) -62.4879 -DE/DX = 0.0 ! ! D74 D(11,9,18,1) -59.1774 -DE/DX = 0.0 ! ! D75 D(11,9,18,5) -179.3519 -DE/DX = 0.0 ! ! D76 D(11,9,18,15) 57.8347 -DE/DX = 0.0 ! ! D77 D(12,9,18,1) 60.509 -DE/DX = 0.0 ! ! D78 D(12,9,18,5) -59.6654 -DE/DX = 0.0 ! ! D79 D(12,9,18,15) 177.5212 -DE/DX = 0.0 ! ! D80 D(17,10,13,5) 104.4978 -DE/DX = 0.0 ! ! D81 D(17,10,13,6) 101.6948 -DE/DX = 0.0 ! ! D82 D(17,10,13,7) 78.374 -DE/DX = 0.0 ! ! D83 D(17,10,13,11) -141.0833 -DE/DX = 0.0 ! ! D84 D(17,10,13,14) -109.1308 -DE/DX = 0.0 ! ! D85 D(17,10,13,15) 94.0597 -DE/DX = 0.0 ! ! D86 D(17,10,13,18) 144.3875 -DE/DX = 0.0 ! ! D87 D(9,10,17,7) -74.9176 -DE/DX = 0.0 ! ! D88 D(13,10,17,7) -73.3109 -DE/DX = 0.0 ! ! D89 D(18,13,14,9) 29.876 -DE/DX = 0.0 ! ! D90 D(18,13,15,5) -29.9252 -DE/DX = 0.0 ! ! D91 D(6,13,18,1) -94.7866 -DE/DX = 0.0 ! ! D92 D(7,13,18,1) -144.517 -DE/DX = 0.0 ! ! D93 D(10,13,18,1) 144.5569 -DE/DX = 0.0 ! ! D94 D(11,13,18,1) 94.8316 -DE/DX = 0.0 ! ! D95 D(7,16,18,1) -141.2921 -DE/DX = 0.0 ! ! D96 D(7,16,18,14) -172.5392 -DE/DX = 0.0 ! ! D97 D(7,16,18,15) -110.3587 -DE/DX = 0.0 ! ! D98 D(10,16,18,1) 141.4346 -DE/DX = 0.0 ! ! D99 D(10,16,18,14) 110.1875 -DE/DX = 0.0 ! ! D100 D(10,16,18,15) 172.3679 -DE/DX = 0.0 ! ! D101 D(17,16,18,1) -179.8464 -DE/DX = 0.0 ! ! D102 D(17,16,18,14) 148.9065 -DE/DX = 0.0 ! ! D103 D(17,16,18,15) -148.913 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.097351 0.323200 1.193941 2 1 0 1.187459 0.316369 1.169516 3 1 0 -0.275505 1.347618 1.169433 4 1 0 -0.257536 -0.179995 2.092979 5 6 0 -1.942470 -0.420005 0.015117 6 1 0 -2.292724 0.612646 0.006979 7 1 0 -2.313665 -0.951794 -0.860538 8 1 0 -2.269227 -0.919485 0.926828 9 6 0 0.079450 -1.847989 0.014221 10 1 0 -0.297137 -2.375034 -0.862018 11 1 0 1.169792 -1.833070 0.006587 12 1 0 -0.282222 -2.324129 0.925259 13 6 0 0.075087 0.292279 -1.262358 14 1 0 1.168005 0.298057 -1.225818 15 1 0 -0.283048 1.324825 -1.223409 16 6 0 -0.389218 -0.361054 -2.482446 17 7 0 -0.768964 -0.895691 -3.438827 18 7 0 -0.428812 -0.422227 -0.011144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090403 0.000000 3 H 1.090438 1.789899 0.000000 4 H 1.089687 1.785266 1.785178 0.000000 5 C 2.470395 3.416335 2.689928 2.685910 0.000000 6 H 2.684235 3.681161 2.441446 3.020209 1.090464 7 H 3.414600 4.241135 3.682686 3.680570 1.089659 8 H 2.686318 3.678983 3.028785 2.440010 1.089710 9 C 2.471057 2.691996 3.416492 2.686447 2.475338 10 H 3.415122 3.684401 4.240920 3.681273 2.701597 11 H 2.685040 2.443932 3.682101 3.020422 3.418040 12 H 2.687865 3.031807 3.679864 2.441616 2.685232 13 C 2.456595 2.674316 2.673998 3.404698 2.491953 14 H 2.646160 2.395483 2.987060 3.643502 3.424994 15 H 2.644151 2.984202 2.392962 3.641917 2.707777 16 C 3.771045 4.035052 4.033449 4.580899 2.941749 17 N 4.868135 5.151069 5.148981 5.601308 3.678740 18 N 1.511536 2.133499 2.132984 2.124933 1.513887 6 7 8 9 10 6 H 0.000000 7 H 1.788993 0.000000 8 H 1.787204 1.788210 0.000000 9 C 3.417892 2.700993 2.685378 0.000000 10 H 3.696451 2.468197 3.034425 1.089673 0.000000 11 H 4.239167 3.696353 3.675368 1.090471 1.788877 12 H 3.675596 3.033008 2.433356 1.089728 1.788064 13 C 2.705620 2.723107 3.428807 2.492072 2.722753 14 H 3.687193 3.717200 4.234484 2.707058 3.069920 15 H 2.461676 3.072144 3.688543 3.424891 3.717493 16 C 3.281564 2.585160 3.933119 2.943462 2.586577 17 N 4.058387 3.006131 4.616308 3.681062 3.008492 18 N 2.132008 2.134146 2.124660 1.513859 2.134193 11 12 13 14 15 11 H 0.000000 12 H 1.787020 0.000000 13 C 2.706605 3.429130 0.000000 14 H 2.461814 3.688651 1.093544 0.000000 15 H 3.687266 4.234576 1.093585 1.777586 0.000000 16 C 3.285214 3.934154 1.459808 2.106771 2.106807 17 N 4.063045 4.617640 2.619296 3.174003 3.174096 18 N 2.132212 2.124987 1.526425 2.131682 2.131437 16 17 18 16 C 0.000000 17 N 1.159616 0.000000 18 N 2.472376 3.476907 0.000000 Symmetry turned off by external request. Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4760730 1.7560694 1.7394630 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.66833 -14.51516 -10.47139 -10.42987 -10.42458 Alpha occ. eigenvalues -- -10.42457 -10.40307 -1.21471 -1.07876 -0.97238 Alpha occ. eigenvalues -- -0.94006 -0.93745 -0.83531 -0.74406 -0.72364 Alpha occ. eigenvalues -- -0.71783 -0.66918 -0.65223 -0.61721 -0.60860 Alpha occ. eigenvalues -- -0.60036 -0.59336 -0.59178 -0.59114 -0.52554 Alpha occ. eigenvalues -- -0.50892 -0.50047 Alpha virt. eigenvalues -- -0.18187 -0.14120 -0.12380 -0.08300 -0.07811 Alpha virt. eigenvalues -- -0.07103 -0.06117 -0.04145 -0.03694 -0.03557 Alpha virt. eigenvalues -- -0.02099 -0.02023 -0.01671 0.00409 0.01295 Alpha virt. eigenvalues -- 0.02380 0.03356 0.03903 0.17195 0.27887 Alpha virt. eigenvalues -- 0.27961 0.28841 0.29386 0.34987 0.36067 Alpha virt. eigenvalues -- 0.39368 0.41888 0.44264 0.47135 0.49051 Alpha virt. eigenvalues -- 0.51994 0.52644 0.54755 0.57855 0.58832 Alpha virt. eigenvalues -- 0.60945 0.61897 0.63649 0.64210 0.66893 Alpha virt. eigenvalues -- 0.68207 0.68248 0.69537 0.71476 0.72653 Alpha virt. eigenvalues -- 0.73284 0.74516 0.77614 0.77822 0.80152 Alpha virt. eigenvalues -- 0.81857 0.82386 0.99779 1.02745 1.09775 Alpha virt. eigenvalues -- 1.24635 1.25261 1.26137 1.26325 1.29074 Alpha virt. eigenvalues -- 1.30708 1.34485 1.37087 1.45189 1.52359 Alpha virt. eigenvalues -- 1.55025 1.60012 1.60945 1.61386 1.63371 Alpha virt. eigenvalues -- 1.65760 1.66693 1.68730 1.68959 1.76402 Alpha virt. eigenvalues -- 1.77191 1.81552 1.81990 1.82644 1.83816 Alpha virt. eigenvalues -- 1.86034 1.86790 1.89068 1.89084 1.90512 Alpha virt. eigenvalues -- 1.90871 1.92017 1.94654 1.97180 2.07530 Alpha virt. eigenvalues -- 2.10276 2.11223 2.16822 2.20418 2.21350 Alpha virt. eigenvalues -- 2.31466 2.38778 2.40808 2.43305 2.43632 Alpha virt. eigenvalues -- 2.45520 2.46531 2.47925 2.49425 2.53348 Alpha virt. eigenvalues -- 2.61620 2.65546 2.67038 2.67458 2.71160 Alpha virt. eigenvalues -- 2.71239 2.73171 2.76838 2.80016 2.94408 Alpha virt. eigenvalues -- 2.99823 3.03125 3.03354 3.15001 3.19417 Alpha virt. eigenvalues -- 3.20220 3.21987 3.22345 3.23264 3.29889 Alpha virt. eigenvalues -- 3.31087 3.90475 3.97336 4.09741 4.30687 Alpha virt. eigenvalues -- 4.32289 4.33543 4.54467 Beta occ. eigenvalues -- -14.66833 -14.51516 -10.47139 -10.42987 -10.42458 Beta occ. eigenvalues -- -10.42457 -10.40307 -1.21471 -1.07876 -0.97238 Beta occ. eigenvalues -- -0.94006 -0.93745 -0.83531 -0.74406 -0.72364 Beta occ. eigenvalues -- -0.71783 -0.66918 -0.65223 -0.61721 -0.60860 Beta occ. eigenvalues -- -0.60036 -0.59336 -0.59178 -0.59114 -0.52554 Beta occ. eigenvalues -- -0.50892 -0.50047 Beta virt. eigenvalues -- -0.18187 -0.14120 -0.12380 -0.08300 -0.07811 Beta virt. eigenvalues -- -0.07103 -0.06117 -0.04145 -0.03694 -0.03557 Beta virt. eigenvalues -- -0.02099 -0.02023 -0.01671 0.00409 0.01295 Beta virt. eigenvalues -- 0.02380 0.03356 0.03903 0.17195 0.27887 Beta virt. eigenvalues -- 0.27961 0.28841 0.29386 0.34987 0.36067 Beta virt. eigenvalues -- 0.39368 0.41888 0.44264 0.47135 0.49051 Beta virt. eigenvalues -- 0.51994 0.52644 0.54755 0.57855 0.58832 Beta virt. eigenvalues -- 0.60945 0.61897 0.63649 0.64210 0.66893 Beta virt. eigenvalues -- 0.68207 0.68248 0.69537 0.71476 0.72653 Beta virt. eigenvalues -- 0.73284 0.74516 0.77614 0.77822 0.80152 Beta virt. eigenvalues -- 0.81857 0.82386 0.99779 1.02745 1.09775 Beta virt. eigenvalues -- 1.24635 1.25261 1.26137 1.26325 1.29074 Beta virt. eigenvalues -- 1.30708 1.34485 1.37087 1.45189 1.52359 Beta virt. eigenvalues -- 1.55025 1.60012 1.60945 1.61386 1.63371 Beta virt. eigenvalues -- 1.65760 1.66693 1.68730 1.68959 1.76402 Beta virt. eigenvalues -- 1.77191 1.81552 1.81990 1.82644 1.83816 Beta virt. eigenvalues -- 1.86034 1.86790 1.89068 1.89084 1.90512 Beta virt. eigenvalues -- 1.90871 1.92017 1.94654 1.97180 2.07530 Beta virt. eigenvalues -- 2.10276 2.11223 2.16822 2.20418 2.21350 Beta virt. eigenvalues -- 2.31466 2.38778 2.40808 2.43305 2.43632 Beta virt. eigenvalues -- 2.45520 2.46531 2.47925 2.49425 2.53348 Beta virt. eigenvalues -- 2.61620 2.65546 2.67038 2.67458 2.71160 Beta virt. eigenvalues -- 2.71239 2.73171 2.76838 2.80016 2.94408 Beta virt. eigenvalues -- 2.99823 3.03125 3.03354 3.15001 3.19417 Beta virt. eigenvalues -- 3.20220 3.21987 3.22345 3.23264 3.29889 Beta virt. eigenvalues -- 3.31087 3.90475 3.97336 4.09741 4.30687 Beta virt. eigenvalues -- 4.32289 4.33543 4.54467 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.926426 0.389351 0.389359 0.391926 -0.043549 -0.002741 2 H 0.389351 0.495924 -0.023100 -0.022236 0.003738 0.000012 3 H 0.389359 -0.023100 0.496038 -0.022245 -0.002944 0.003119 4 H 0.391926 -0.022236 -0.022245 0.488271 -0.003012 -0.000379 5 C -0.043549 0.003738 -0.002944 -0.003012 4.953145 0.388596 6 H -0.002741 0.000012 0.003119 -0.000379 0.388596 0.497860 7 H 0.003518 -0.000174 0.000026 -0.000007 0.387886 -0.021647 8 H -0.002937 0.000032 -0.000406 0.002967 0.389964 -0.022765 9 C -0.043465 -0.002931 0.003738 -0.002997 -0.044177 0.003664 10 H 0.003515 0.000025 -0.000174 -0.000007 -0.002684 0.000029 11 H -0.002727 0.003107 0.000012 -0.000380 0.003663 -0.000188 12 H -0.002936 -0.000402 0.000031 0.002961 -0.003276 0.000030 13 C -0.045948 -0.003092 -0.003126 0.003619 -0.042348 -0.001298 14 H -0.002256 0.003454 -0.000470 -0.000018 0.003581 0.000016 15 H -0.002252 -0.000475 0.003472 -0.000017 -0.002929 0.003127 16 C 0.004187 0.000128 0.000125 -0.000216 -0.005720 -0.001214 17 N -0.000043 0.000001 0.000001 0.000000 -0.001582 -0.000020 18 N 0.235004 -0.028721 -0.028746 -0.028056 0.229746 -0.029789 7 8 9 10 11 12 1 C 0.003518 -0.002937 -0.043465 0.003515 -0.002727 -0.002936 2 H -0.000174 0.000032 -0.002931 0.000025 0.003107 -0.000402 3 H 0.000026 -0.000406 0.003738 -0.000174 0.000012 0.000031 4 H -0.000007 0.002967 -0.002997 -0.000007 -0.000380 0.002961 5 C 0.387886 0.389964 -0.044177 -0.002684 0.003663 -0.003276 6 H -0.021647 -0.022765 0.003664 0.000029 -0.000188 0.000030 7 H 0.469161 -0.020504 -0.002669 0.002656 0.000029 -0.000364 8 H -0.020504 0.490733 -0.003281 -0.000362 0.000030 0.003269 9 C -0.002669 -0.003281 4.953100 0.387888 0.388581 0.389973 10 H 0.002656 -0.000362 0.387888 0.469197 -0.021657 -0.020514 11 H 0.000029 0.000030 0.388581 -0.021657 0.497828 -0.022770 12 H -0.000364 0.003269 0.389973 -0.020514 -0.022770 0.490648 13 C -0.006130 0.003878 -0.042331 -0.006113 -0.001322 0.003874 14 H 0.000103 -0.000145 -0.002919 -0.000259 0.003130 -0.000046 15 H -0.000255 -0.000047 0.003581 0.000103 0.000016 -0.000145 16 C 0.009686 0.000177 -0.005716 0.009665 -0.001197 0.000174 17 N 0.002226 0.000025 -0.001569 0.002214 -0.000019 0.000025 18 N -0.027998 -0.028163 0.229813 -0.027990 -0.029762 -0.028135 13 14 15 16 17 18 1 C -0.045948 -0.002256 -0.002252 0.004187 -0.000043 0.235004 2 H -0.003092 0.003454 -0.000475 0.000128 0.000001 -0.028721 3 H -0.003126 -0.000470 0.003472 0.000125 0.000001 -0.028746 4 H 0.003619 -0.000018 -0.000017 -0.000216 0.000000 -0.028056 5 C -0.042348 0.003581 -0.002929 -0.005720 -0.001582 0.229746 6 H -0.001298 0.000016 0.003127 -0.001214 -0.000020 -0.029789 7 H -0.006130 0.000103 -0.000255 0.009686 0.002226 -0.027998 8 H 0.003878 -0.000145 -0.000047 0.000177 0.000025 -0.028163 9 C -0.042331 -0.002919 0.003581 -0.005716 -0.001569 0.229813 10 H -0.006113 -0.000259 0.000103 0.009665 0.002214 -0.027990 11 H -0.001322 0.003130 0.000016 -0.001197 -0.000019 -0.029762 12 H 0.003874 -0.000046 -0.000145 0.000174 0.000025 -0.028135 13 C 5.056693 0.386237 0.386268 0.258740 -0.080212 0.221235 14 H 0.386237 0.471679 -0.020932 -0.029240 -0.000375 -0.031038 15 H 0.386268 -0.020932 0.471772 -0.029282 -0.000377 -0.031065 16 C 0.258740 -0.029240 -0.029282 4.680637 0.792419 -0.037531 17 N -0.080212 -0.000375 -0.000377 0.792419 6.682822 -0.001093 18 N 0.221235 -0.031038 -0.031065 -0.037531 -0.001093 6.853285 Mulliken atomic charges: 1 1 C -0.194428 2 H 0.185359 3 H 0.185289 4 H 0.189826 5 C -0.208100 6 H 0.183589 7 H 0.204457 8 H 0.187535 9 C -0.208281 10 H 0.204467 11 H 0.183627 12 H 0.187603 13 C -0.088622 14 H 0.219500 15 H 0.219438 16 C 0.354177 17 N -0.394443 18 N -0.410995 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.366047 5 C 0.367481 9 C 0.367416 13 C 0.350316 16 C 0.354177 17 N -0.394443 18 N -0.410995 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Mulliken atomic spin densities: 1 1 C 0.000000 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 C 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 C 0.000000 17 N 0.000000 18 N 0.000000 Sum of Mulliken atomic spin densities = 0.00000 Electronic spatial extent (au): = 982.3491 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2530 Y= -0.8920 Z= 2.2661 Tot= 2.7388 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.3661 YY= -34.5822 ZZ= -45.6045 XY= 0.1332 XZ= -3.2682 YZ= -4.1772 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.8182 YY= 3.6021 ZZ= -7.4202 XY= 0.1332 XZ= -3.2682 YZ= -4.1772 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 48.6980 YYY= 50.7690 ZZZ= 132.2388 XYY= 17.6776 XXY= 17.3175 XXZ= 32.0842 XZZ= 29.1320 YZZ= 32.6269 YYZ= 33.2680 XYZ= 3.4350 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -222.9686 YYYY= -232.9095 ZZZZ= -894.3529 XXXY= -26.2245 XXXZ= -59.5236 YYYX= -32.7335 YYYZ= -67.8491 ZZZX= -100.6097 ZZZY= -116.9781 XXYY= -81.8391 XXZZ= -173.7843 YYZZ= -176.3834 XXYZ= -24.0693 YYXZ= -22.1853 ZZXY= -17.8989 N-N= 3.158992996784D+02 E-N=-1.995086015148D+03 KE= 4.550917527289D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00000 0.00000 0.00000 0.00000 2 H(1) 0.00000 0.00000 0.00000 0.00000 3 H(1) 0.00000 0.00000 0.00000 0.00000 4 H(1) 0.00000 0.00000 0.00000 0.00000 5 C(13) 0.00000 0.00000 0.00000 0.00000 6 H(1) 0.00000 0.00000 0.00000 0.00000 7 H(1) 0.00000 0.00000 0.00000 0.00000 8 H(1) 0.00000 0.00000 0.00000 0.00000 9 C(13) 0.00000 0.00000 0.00000 0.00000 10 H(1) 0.00000 0.00000 0.00000 0.00000 11 H(1) 0.00000 0.00000 0.00000 0.00000 12 H(1) 0.00000 0.00000 0.00000 0.00000 13 C(13) 0.00000 0.00000 0.00000 0.00000 14 H(1) 0.00000 0.00000 0.00000 0.00000 15 H(1) 0.00000 0.00000 0.00000 0.00000 16 C(13) 0.00000 0.00000 0.00000 0.00000 17 N(14) 0.00000 0.00000 0.00000 0.00000 18 N(14) 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 4 Atom 0.000000 0.000000 0.000000 5 Atom 0.000000 0.000000 0.000000 6 Atom 0.000000 0.000000 0.000000 7 Atom 0.000000 0.000000 0.000000 8 Atom 0.000000 0.000000 0.000000 9 Atom 0.000000 0.000000 0.000000 10 Atom 0.000000 0.000000 0.000000 11 Atom 0.000000 0.000000 0.000000 12 Atom 0.000000 0.000000 0.000000 13 Atom 0.000000 0.000000 0.000000 14 Atom 0.000000 0.000000 0.000000 15 Atom 0.000000 0.000000 0.000000 16 Atom 0.000000 0.000000 0.000000 17 Atom 0.000000 0.000000 0.000000 18 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 4 Atom 0.000000 0.000000 0.000000 5 Atom 0.000000 0.000000 0.000000 6 Atom 0.000000 0.000000 0.000000 7 Atom 0.000000 0.000000 0.000000 8 Atom 0.000000 0.000000 0.000000 9 Atom 0.000000 0.000000 0.000000 10 Atom 0.000000 0.000000 0.000000 11 Atom 0.000000 0.000000 0.000000 12 Atom 0.000000 0.000000 0.000000 13 Atom 0.000000 0.000000 0.000000 14 Atom 0.000000 0.000000 0.000000 15 Atom 0.000000 0.000000 0.000000 16 Atom 0.000000 0.000000 0.000000 17 Atom 0.000000 0.000000 0.000000 18 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 5 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 6 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 7 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 8 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 9 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 10 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 11 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 12 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 13 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 14 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 15 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 16 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 17 N(14) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 18 N(14) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- 1|1|UNPC-CHWS-LAP61|FOpt|UB3LYP|6-31G(d,p)|C5H11N2(1+)|DL2310|23-Nov-2 012|0||# opt ub3lyp/6-31g(d,p) nosymm geom=connectivity||NMe3CH2CN+ 6- 31G dp||1,1|C,0.0973509747,0.3232003174,1.193941303|H,1.187459344,0.31 63691891,1.1695161423|H,-0.2755048414,1.3476184781,1.1694331327|H,-0.2 57536437,-0.1799950322,2.0929785797|C,-1.9424702556,-0.4200049536,0.01 51171913|H,-2.292723836,0.6126457033,0.0069793025|H,-2.313664814,-0.95 17939572,-0.8605377392|H,-2.2692270198,-0.9194845052,0.9268283508|C,0. 0794495766,-1.8479890388,0.0142205672|H,-0.2971372506,-2.3750339882,-0 .8620178391|H,1.1697919309,-1.8330695808,0.0065873336|H,-0.2822217417, -2.3241292889,0.9252589264|C,0.0750868079,0.2922793563,-1.2623581603|H ,1.1680045092,0.2980573242,-1.2258177528|H,-0.2830483688,1.3248246451, -1.2234086421|C,-0.3892182293,-0.3610542615,-2.4824459253|N,-0.7689639 407,-0.8956910338,-3.4388271338|N,-0.4288124084,-0.4222273733,-0.01114 36369||Version=EM64W-G09RevC.01|HF=-306.3937666|S2=0.|S2-1=0.|S2A=0.|R MSD=5.573e-009|RMSF=2.719e-005|Dipole=0.3869076,0.5420712,2.1680997|Qu adrupole=2.8387156,2.6780366,-5.5167522,0.0990225,-2.4298439,-3.105622 2|PG=C01 [X(C5H11N2)]||@ EXPERIENCE IS THE FRUIT OF THE TREE OF ERRORS. Job cpu time: 0 days 1 hours 55 minutes 47.0 seconds. File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 23 09:59:29 2012.