Gaussian 16 19-May-2021 Gaussian 16 30-May-2019 EM64W-G16RevC.01 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.94609999999994 AuxInfo=1/0/N:11,15,2,4,24,27,3,7,22,23,5,9,21,19/E:(1,2)(5,6)(9,10)/CRV:3.3,4.3,7.3,8.3,11.3,12.3,13.4/rA:33nHC3C3C3C3HC3HC3HCHHHCHHHNHB4CCCHHCHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;;s11;s11;s11;;s15;s15;s15;s9s11s15;;s5s20;s21;s21;s22;s22;s22;s23s24;s23;s23;s24;s24;s27;s27;/rC:.9695,1.5176,-.8198;1.9287,1.0474,-.6219;3.1088,1.7803,-.7364;1.9998,-.2907,-.2687;4.3908,1.2575,-.5161;3.0289,2.821,-1.0386;3.2449,-.8536,-.0047;1.102,-.8961,-.1851;4.4255,-.1041,-.1083;3.2863,-1.894,.2972;5.7128,-2.1675,.2062;5.2544,-2.575,-.6977;6.7591,-2.4878,.2303;5.211,-2.6195,1.084;6.3781,-.1617,1.3241;5.9092,-.4584,2.2818;7.4142,-.5164,1.3254;6.3919,.9229,1.2578;5.6729,-.7257,.1876;6.7197,1.5693,-.8456;5.6946,2.2394,-.7202;5.5454,3.2841,-2.0138;5.8308,3.3172,.5579;5.8552,4.6841,-1.4495;4.5319,3.2911,-2.4403;6.2155,3.0365,-2.8473;5.3344,4.6568,-.009;6.883,3.436,.86;5.2766,3.0377,1.4648;6.9431,4.841,-1.4198;5.4322,5.5121,-2.0363;5.6451,5.538,.5713;4.2352,4.6627,-.0301; NProcShared=8 Mem=18GB OldChk=E:\Documents\Gaussian\BenzoFLP\Me_5cyclo\H-\Me_5cyclo-H-.chk Chk=Me_5cyclo-H-.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,8=4,10=3,18=20,19=15,26=3,29=2,38=1/1,3 2/9=110,12=2,15=1,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58,116=-2/1,2,3 4/5=101/1 5/5=2,7=300,38=6,53=13/2 6/15=8,20=3,28=1,96=20/1,2 7/30=1/1,2,3,16 1/6=300,8=4,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,14=-2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,8=4,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/15=8,19=2,20=3,28=1,96=20/1,2 99/9=1/99 Me_5cyclo-H- Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "Me_5cyclo-H-.chk" Charge = -1 Multiplicity = 1 Berny optimization. Berny optimization. local minimum Step number 19 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00130 0.00361 0.00383 0.00563 0.00642 0.01031 0.01294 0.01392 0.01562 0.01652 0.01721 0.02067 0.02199 0.02394 0.02757 0.02970 0.03021 0.03204 0.03597 0.03678 0.03863 0.03924 0.04034 0.04248 0.04534 0.04572 0.05053 0.05145 0.05507 0.06066 0.06085 0.06180 0.06232 0.06300 0.06691 0.06807 0.08232 0.08552 0.09082 0.10287 0.10907 0.11897 0.12227 0.12682 0.12758 0.13240 0.15636 0.15845 0.16352 0.17051 0.17168 0.17592 0.17974 0.18234 0.18869 0.19112 0.19571 0.19782 0.20640 0.20843 0.23584 0.25391 0.25568 0.26404 0.27103 0.29952 0.30217 0.31236 0.31735 0.31922 0.32175 0.32341 0.32601 0.33042 0.33266 0.33372 0.33548 0.33650 0.34083 0.34379 0.35462 0.35691 0.35772 0.36398 0.37868 0.38510 0.39051 0.43445 0.46615 0.48967 0.49195 0.52628 0.56221 -2.00234611e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 2.05298 2.63420 2.61877 2.64876 2.05424 2.62999 2.05238 2.68572 3.10586 2.64992 2.04862 2.69140 2.06421 2.06817 2.09302 2.72592 2.09178 2.06946 2.05324 2.74294 2.32726 3.14503 3.17674 2.90600 2.07914 2.07496 2.90896 2.08015 2.07709 2.89560 2.07859 2.07844 2.07800 2.07805 2.10099 2.10473 2.07737 2.17040 2.05524 2.05730 2.07755 2.11272 2.09283 2.01059 2.07323 2.19933 2.12052 2.06532 2.09728 2.10868 2.09143 2.08303 1.88614 1.88958 1.92890 1.87213 1.89630 1.98756 1.88876 1.90277 1.94695 1.88632 1.91316 1.92453 2.05285 2.00352 1.94346 1.92354 1.98732 1.94794 1.89997 1.92939 1.77046 1.82607 1.97010 1.98171 1.88916 1.94860 1.84847 1.83220 1.93928 2.00357 1.89506 1.93916 1.85365 1.82290 1.91610 1.99686 1.89701 1.96448 1.86512 1.83324 1.99411 1.91241 1.96875 1.89142 1.86214 -3.12430 -0.00741 0.00266 3.11955 -3.12677 0.00106 0.02949 -3.12587 -0.04154 3.10928 3.12478 -0.00759 -0.02075 3.10917 3.13445 -0.01882 0.04941 -3.10315 -3.10218 0.02845 -2.83778 -0.69709 1.29455 0.31413 2.45482 -1.83673 -0.02053 3.13198 3.13296 0.00228 -2.83408 1.11082 0.29670 -2.04158 0.86617 -3.05288 2.93287 -0.98619 -1.26516 1.09897 1.31492 -1.07256 -2.87663 1.01907 -0.80201 3.09370 2.39751 0.34733 -1.75680 -1.73211 2.50089 0.39676 0.30266 -1.74752 2.43154 -1.95963 2.27832 0.17473 2.17602 0.13078 -1.97281 0.16288 -1.88236 2.29724 -0.67243 1.35880 -2.82788 1.43246 -2.81949 -0.72299 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0.00033 0.00027 0.00026 0.00029 0.00024 0.00005 0.00002 0.00002 0.00005 0.00001 0.00002 0.00005 0.00002 0.00002 -0.00025 -0.00023 -0.00025 -0.00023 -0.00022 -0.00024 -0.00022 -0.00021 -0.00023 0.00013 0.00012 0.00016 0.00015 0.00014 0.00018 0.00014 0.00013 0.00017 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00005 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00003 0.00004 -0.00006 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00003 0.00001 -0.00001 -0.00008 0.00001 0.00006 0.00003 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00005 0.00000 0.00001 -0.00003 -0.00001 0.00001 -0.00001 0.00007 -0.00004 0.00000 0.00002 0.00001 0.00000 0.00002 -0.00005 -0.00001 0.00003 -0.00002 0.00002 -0.00003 0.00000 0.00001 0.00001 0.00002 -0.00005 -0.00010 0.00000 -0.00005 -0.00001 0.00001 -0.00002 0.00000 0.00004 0.00004 0.00010 0.00010 0.00001 0.00000 0.00005 -0.00005 -0.00007 -0.00001 -0.00001 -0.00001 -0.00004 -0.00003 -0.00011 -0.00007 -0.00012 -0.00008 0.00004 0.00001 0.00004 0.00001 0.00004 0.00001 -0.00010 -0.00006 -0.00010 -0.00006 -0.00013 -0.00009 0.00010 0.00008 0.00008 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00007 -0.00006 -0.00004 0.00001 0.00002 0.00004 -0.00003 -0.00002 0.00001 0.00000 0.00008 0.00007 0.00002 0.00009 0.00008 0.00001 0.00009 0.00008 0.00002 -0.00003 -0.00003 0.00000 -0.00006 -0.00005 -0.00004 -0.00009 -0.00009 -0.00001 0.00003 0.00000 -0.00004 0.00000 -0.00003 -0.00006 -0.00001 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00002 -0.00004 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00002 -0.00002 -0.00007 -0.00002 0.00000 0.00004 0.00005 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00005 0.00003 0.00005 -0.00002 0.00001 -0.00001 -0.00003 0.00000 -0.00001 0.00004 0.00000 0.00000 -0.00002 0.00003 -0.00001 0.00003 -0.00003 0.00001 0.00006 0.00003 0.00004 0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00005 -0.00010 -0.00002 -0.00007 -0.00002 -0.00001 -0.00004 -0.00002 0.00002 0.00000 0.00007 0.00005 -0.00011 -0.00013 -0.00013 -0.00017 -0.00019 -0.00019 0.00001 0.00004 0.00000 0.00002 -0.00011 -0.00010 -0.00013 -0.00012 0.00003 0.00004 0.00003 0.00004 0.00004 0.00005 -0.00011 -0.00011 -0.00012 -0.00011 -0.00015 -0.00014 -0.00018 -0.00019 -0.00020 -0.00025 -0.00026 -0.00027 -0.00017 -0.00018 -0.00019 0.00025 0.00029 0.00026 0.00030 0.00034 0.00031 0.00023 0.00028 0.00024 0.00005 0.00009 0.00009 0.00006 0.00010 0.00010 0.00007 0.00010 0.00010 -0.00023 -0.00026 -0.00028 -0.00023 -0.00027 -0.00029 -0.00026 -0.00030 -0.00031 0.00012 0.00015 0.00015 0.00011 0.00014 0.00014 0.00008 0.00012 0.00012 2.05297 2.63420 2.61877 2.64876 2.05425 2.62999 2.05238 2.68571 3.10585 2.64993 2.04862 2.69139 2.06421 2.06817 2.09302 2.72592 2.09178 2.06945 2.05324 2.74295 2.32724 3.14504 3.17674 2.90601 2.07914 2.07496 2.90894 2.08016 2.07710 2.89560 2.07860 2.07844 2.07800 2.07805 2.10100 2.10472 2.07737 2.17038 2.05526 2.05729 2.07756 2.11273 2.09282 2.01060 2.07325 2.19929 2.12052 2.06532 2.09729 2.10867 2.09142 2.08304 1.88614 1.88958 1.92890 1.87214 1.89631 1.98755 1.88876 1.90279 1.94696 1.88630 1.91315 1.92453 2.05284 2.00354 1.94344 1.92347 1.98731 1.94794 1.90000 1.92944 1.77047 1.82607 1.97010 1.98171 1.88916 1.94858 1.84848 1.83216 1.93930 2.00362 1.89504 1.93917 1.85364 1.82288 1.91610 1.99684 1.89705 1.96448 1.86513 1.83323 1.99413 1.91240 1.96877 1.89139 1.86215 -3.12425 -0.00738 0.00270 3.11957 -3.12679 0.00105 0.02948 -3.12586 -0.04159 3.10918 3.12476 -0.00766 -0.02077 3.10915 3.13442 -0.01884 0.04943 -3.10315 -3.10210 0.02850 -2.83789 -0.69722 1.29441 0.31396 2.45464 -1.83691 -0.02051 3.13202 3.13296 0.00231 -2.83419 1.11072 0.29657 -2.04170 0.86621 -3.05284 2.93290 -0.98615 -1.26512 1.09902 1.31480 -1.07267 -2.87675 1.01896 -0.80215 3.09356 2.39734 0.34714 -1.75700 -1.73236 2.50063 0.39649 0.30249 -1.74770 2.43135 -1.95938 2.27861 0.17498 2.17633 0.13113 -1.97250 0.16312 -1.88208 2.29748 -0.67238 1.35889 -2.82780 1.43253 -2.81939 -0.72289 -2.82280 -0.79153 1.30497 -0.57909 -2.74570 1.44933 1.49611 -0.67050 -2.75865 -2.75474 1.36183 -0.72632 0.80084 2.98346 -1.24199 -1.24361 0.93901 2.99675 2.97704 -1.12353 0.93421 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000002 0.001030 0.000182 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.128111e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 2 3 3 4 4 5 5 7 7 9 11 11 11 11 15 15 15 15 20 21 21 22 22 22 23 23 23 24 24 24 27 27 2 3 4 5 6 7 8 9 21 9 10 19 12 13 14 19 16 17 18 19 21 22 23 24 25 26 27 28 29 27 30 31 32 33 1.0864 1.394 1.3858 1.4017 1.0871 1.3917 1.0861 1.4212 1.6435 1.4023 1.0841 1.4242 1.0923 1.0944 1.1076 1.4425 1.1069 1.0951 1.0865 1.4515 1.2315 1.6643 1.6811 1.5378 1.1002 1.098 1.5394 1.1008 1.0991 1.5323 1.0999 1.0999 1.0996 1.0997 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 12 12 12 13 13 14 16 16 16 17 17 18 9 9 11 5 5 5 20 20 22 21 21 21 24 24 25 21 21 21 27 27 28 22 22 22 27 27 30 23 23 23 24 24 32 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 11 11 11 15 15 15 15 15 15 19 19 19 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 27 27 27 27 27 27 3 4 4 5 6 6 7 8 8 9 21 21 9 10 10 7 19 19 13 14 19 14 19 19 17 18 19 18 19 19 11 15 15 20 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 27 30 31 30 31 31 24 32 33 32 33 33 120.3781 120.592 119.0245 124.3545 117.7566 117.8744 119.0348 121.0502 119.9103 115.1981 118.7871 126.0124 121.4971 118.3343 120.1652 120.8183 119.8299 119.3489 108.068 108.2649 110.5181 107.2653 108.6502 113.8787 108.2182 109.0206 111.552 108.078 109.616 110.2677 117.6194 114.7931 111.3521 110.2108 113.8652 111.6089 108.86 110.5457 101.4401 104.6261 112.8785 113.5439 108.2406 111.6464 105.9095 104.9776 111.1125 114.796 108.5789 111.1054 106.2063 104.4447 109.7844 114.4116 108.6907 112.5564 106.8638 105.0372 114.2539 109.573 112.8009 108.3705 106.693 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 21 21 3 3 3 9 9 9 4 4 10 10 5 5 7 7 12 12 13 13 14 14 16 16 17 17 18 18 5 5 5 20 20 20 23 23 23 5 5 5 20 20 20 22 22 22 21 21 21 25 25 25 26 26 26 21 21 21 28 28 28 29 29 29 22 22 22 30 30 30 31 31 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 11 11 15 15 15 15 15 15 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 21 21 21 21 21 21 9 9 9 9 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 5 6 5 6 7 8 7 8 9 21 9 21 9 10 9 10 7 19 7 19 20 22 23 20 22 23 5 19 5 19 11 15 11 15 9 15 9 15 9 15 9 11 9 11 9 11 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 27 30 31 27 30 31 27 30 31 24 32 33 24 32 33 24 32 33 23 32 33 23 32 33 23 32 -179.0094 -0.4244 0.1523 178.7373 -179.1507 0.0605 1.6894 -179.0994 -2.38 178.1485 179.0365 -0.4349 -1.1887 178.1421 179.591 -1.0783 2.8311 -177.7973 -177.7416 1.63 -162.5928 -39.9402 74.1721 17.9985 140.651 -105.2367 -1.176 179.4493 179.5053 0.1307 -162.381 63.6451 16.9999 -116.974 49.6282 -174.9171 168.0409 -56.5044 -72.4882 62.9666 75.3391 -61.4534 -164.8189 58.3886 -45.9517 177.2558 137.3673 19.9005 -100.6571 -99.2427 143.2905 22.7329 17.3414 -100.1254 139.317 -112.2784 130.5379 10.0111 124.677 7.4933 -113.0335 9.3326 -107.8511 131.6221 -38.5274 77.8535 -162.0258 82.0741 -161.545 -41.4243 -161.7381 -45.3572 74.7635 -33.1663 -157.3021 83.0567 85.7343 -38.4015 -158.0427 -157.8199 78.0443 -41.5969 45.8778 170.9308 -71.1694 -71.26 53.793 171.6928 170.5671 -64.3799 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 1 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 1 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 7 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 5 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 33 33 33 1.00e+00 60 F 0.000000 1.086422 0.000000 2.156995 1.393915 0.000000 2.152945 1.385694 2.395283 0.000000 3.444547 2.473299 1.401854 2.859117 0.000000 2.447012 2.128356 1.086640 3.366621 2.138244 0.000000 3.385921 2.393121 2.736994 1.391685 2.455851 3.823360 0.000000 2.499287 2.156684 3.390322 1.086122 3.945068 4.272970 2.150913 0.000000 3.883357 2.797148 2.383110 2.438151 1.421807 3.372277 1.402257 3.417469 0.000000 4.272517 3.367433 3.821035 2.132120 3.437076 4.907334 1.084144 2.449393 2.160121 0.000000 6.093543 5.033931 4.822231 4.187344 3.741658 5.799782 2.803777 4.798831 2.452228 2.443556 0.000000 5.926639 4.918140 4.855276 3.999307 3.932827 5.846876 2.735274 4.508227 2.672079 2.308076 1.092353 0.000000 7.117935 6.046178 5.698713 5.265589 4.493702 6.611159 3.882656 5.891367 3.352903 3.523790 1.094463 1.769988 0.000000 6.223348 5.208582 5.204903 4.191007 4.273690 6.234244 2.858152 4.632931 2.892344 2.202196 1.107594 1.782817 1.772762 0.000000 6.055514 5.004594 4.324945 4.660789 3.057795 5.069099 3.472940 5.536623 2.422286 3.689831 2.390766 3.342883 2.598539 2.731473 0.000000 6.158335 5.152002 4.686518 4.670806 3.616416 5.484123 3.533073 5.420893 2.835329 3.588756 2.695876 3.713005 3.008181 2.567620 1.106827 0.000000 7.090341 6.027269 5.297354 5.648655 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1S|2S|3S|4S|5PX|5PY|5PZ|21 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|22 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|23 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|24 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|25 H 1S|2S|3S|4S|5PX|5PY|5PZ|26 H 1S|2S|3S|4S|5PX|5PY|5PZ|27 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|28 H 1S|2S|3S|4S|5PX|5PY|5PZ|29 H 1S|2S|3S|4S|5PX|5PY|5PZ|30 H 1S|2S|3S|4S|5PX|5PY|5PZ|31 H 1S|2S|3S|4S|5PX|5PY|5PZ|32 H 1S|2S|3S|4S|5PX|5PY|5PZ|33 H 1S|2S|3S|4S|5PX|5PY|5PZ 0.27354 0.50189 0.06012 -0.03624 0.01185 0.00606 0.00666 1.10438 0.88472 0.22954 0.23363 0.17766 0.75043 0.51580 0.52370 0.44679 0.44564 0.23012 0.18126 0.38030 0.15914 0.07171 0.05358 0.03296 0.00444 0.00619 0.01020 0.01926 0.01940 1.10444 0.88468 0.23915 0.22392 0.17246 0.75510 0.52880 0.51183 0.43428 0.44661 0.17222 0.26630 0.37985 -0.24654 0.08770 0.08433 -0.00018 0.00371 0.01122 0.00460 0.02331 0.01741 1.10438 0.88474 0.22941 0.23305 0.17819 0.75095 0.51720 0.52225 0.44775 0.44014 0.23027 0.19969 0.37529 0.20080 0.04277 0.02615 0.04825 0.00523 0.00711 0.00905 0.01640 0.02229 1.10463 0.88464 0.24134 0.22434 0.15056 0.76476 0.55539 0.51872 0.38786 0.50463 0.23204 0.18786 0.30888 -0.16756 0.03480 -0.17805 -0.05325 0.00434 0.00909 0.00882 0.02149 0.01300 0.27526 0.48945 0.08897 -0.00670 0.00429 0.01391 0.00661 1.10436 0.88473 0.23661 0.22541 0.18034 0.74904 0.52670 0.51059 0.45105 0.43566 0.17348 0.25422 0.39356 -0.28644 -0.14146 0.02529 0.11097 0.00393 0.01219 0.00446 0.02004 0.01539 0.27358 0.50130 0.05616 -0.03614 0.01067 0.00755 0.00644 1.10455 0.88479 0.20809 0.23453 0.17720 0.75984 0.49438 0.53206 0.44837 0.41014 0.09720 0.19935 0.33041 0.29093 0.30085 0.03238 -0.09807 0.00754 0.01826 0.01133 0.02787 0.03027 0.27477 0.49297 0.07610 -0.01430 0.00463 0.01378 0.00737 1.10437 0.88492 0.22287 0.19245 0.22030 0.73875 0.52416 0.47358 0.52115 0.48290 0.36331 0.17236 0.34222 -0.00572 0.03130 -0.04983 -0.01052 0.01089 0.00673 0.01992 0.01766 0.01383 0.27379 0.47805 0.06904 0.00526 0.00652 0.00432 0.01049 0.27386 0.48460 0.06997 -0.00322 0.01233 0.00374 0.00509 0.27192 0.48681 0.09978 0.00657 0.00643 0.00456 0.00979 1.10438 0.88486 0.21199 0.22835 0.19450 0.74103 0.50523 0.53426 0.47862 0.48500 0.28097 0.35094 0.22981 0.10385 0.01781 0.00378 -0.00570 0.02394 0.01297 0.00923 0.01435 0.00657 0.27191 0.49143 0.10322 -0.00008 0.00541 0.00513 0.00995 0.27399 0.49053 0.07568 -0.01830 0.01203 0.00535 0.00378 0.27213 0.45224 0.04942 0.07174 0.00455 0.01539 0.00449 1.09534 0.89604 0.26738 0.23492 0.28973 0.84207 0.61180 0.55692 0.64954 0.68994 0.40830 0.29676 0.50594 -0.47115 -0.03527 -0.10367 -0.06413 0.00730 0.00499 0.00587 0.00986 0.00680 0.26428 0.53141 0.31959 0.05357 0.00551 0.00383 0.00212 1.13193 0.85512 0.16456 0.16558 0.15614 0.58397 0.37027 0.38093 0.36013 0.18017 0.17701 0.13805 0.11165 0.07361 0.06340 0.00925 0.01435 0.02089 0.01068 0.02840 0.01519 0.02793 1.10440 0.88492 0.20350 0.20750 0.21909 0.73341 0.48205 0.50348 0.51481 0.51574 0.33071 0.28689 0.39817 -0.07443 0.01100 0.01884 0.01466 0.00915 0.00980 0.00795 0.01214 0.00643 1.10442 0.88491 0.20435 0.20782 0.21614 0.73329 0.48324 0.50262 0.50904 0.51558 0.33868 0.30194 0.38271 -0.01277 0.01209 -0.03689 0.01682 0.00767 0.01223 0.00751 0.01271 0.00509 1.10439 0.88500 0.21140 0.21132 0.20774 0.73785 0.50246 0.50685 0.50327 0.47063 0.32433 0.28469 0.24047 0.12804 -0.00383 0.02571 0.00452 0.01423 0.00704 0.01620 0.01813 0.00588 0.27406 0.48612 0.13200 -0.00834 0.01166 0.00545 0.00624 0.27355 0.49138 0.09887 -0.01398 0.00686 0.00641 0.00996 1.10440 0.88496 0.21085 0.21113 0.20833 0.73743 0.50168 0.50445 0.50482 0.48025 0.32669 0.29536 0.24387 0.00384 -0.01135 0.02123 0.00186 0.01459 0.00749 0.01560 0.01675 0.00714 0.27376 0.48768 0.11047 0.01538 0.01092 0.00539 0.00624 0.27369 0.48256 0.10718 -0.00938 0.00748 0.00590 0.00933 0.27435 0.49106 0.09387 0.01285 0.01202 0.00458 0.00458 0.27478 0.49678 0.09779 -0.00857 0.00535 0.00916 0.00710 0.27481 0.49501 0.09231 -0.02476 0.00581 0.00908 0.00671 0.27478 0.48916 0.09708 0.01170 0.01198 0.00461 0.00461 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 H C C C C H C H C H C H H H C H H H N H B C C C H H C H H H H H H 0.176117 -0.480839 -0.105203 -0.491347 0.241674 0.128212 0.109881 0.180445 -0.502263 0.144685 -0.277587 0.152539 0.153636 0.114145 -0.416754 0.113043 0.156935 0.130048 0.294716 -0.180296 -0.039219 -0.400249 -0.409206 -0.406336 0.092809 0.126949 -0.291357 0.090164 0.123251 0.106679 0.117614 0.141029 0.106088 -1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 48 49 50 51 52 53 54 55 56 57 O O O O O V V V V V -0.271560 -0.264264 -0.243262 -0.233049 -0.205816 0.075480 0.083569 0.085902 0.095843 0.096743 1.127373 1.372375 1.050912 1.228764 1.446538 0.119270 0.110745 0.107305 0.112762 0.106371 5.457296258110D+02 -24.5114 -10.3844 3.3332 26.8282 -226.9943 -126.6828 -103.8635 -59.1985 19.2133 7.1409 -74.4808 25.8307 48.6500 -59.1985 19.2133 7.1409 -2091.7637 -522.4134 93.1450 -637.7008 -469.3528 139.5222 -493.1265 -150.0946 49.0763 44.4992 -18490.6786 -4454.7328 -689.3556 -4043.9575 1000.4938 -2855.9433 453.3155 376.2028 403.1352 -4098.8818 -2713.0975 -835.5997 382.3986 245.1763 -810.2569 Gaussian 16 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.94609999999994 AuxInfo=1/0/N:11,15,2,4,24,27,3,7,22,23,5,9,21,19/E:(1,2)(5,6)(9,10)/CRV:3.3,4.3,7.3,8.3,11.3,12.3,13.4/rA:33nHC3C3C3C3HC3HC3HCHHHCHHHNHB4CCCHHCHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;;s11;s11;s11;;s15;s15;s15;s9s11s15;;s5s20;s21;s21;s22;s22;s22;s23s24;s23;s23;s24;s24;s27;s27;/rC:.9213,1.4408,-.7989;1.8906,.99,-.6056;3.0544,1.7509,-.7051;1.9909,-.3518,-.2739;4.3467,1.251,-.4938;2.9534,2.7959,-.9869;3.2473,-.8916,-.0154;1.1069,-.9785,-.2016;4.4114,-.1151,-.1072;3.3098,-1.9348,.2728;5.7455,-2.1521,.1837;5.2952,-2.5613,-.7234;6.7987,-2.4492,.2037;5.2545,-2.6229,1.0578;6.3704,-.1431,1.3177;5.9228,-.4731,2.2748;7.4184,-.4604,1.3026;6.3459,.9421,1.2709;5.6727,-.7114,.1788;6.6671,1.6108,-.8143;5.6282,2.2608,-.6926;5.4806,3.2878,-1.9939;5.7601,3.3515,.5797;5.9754,4.6476,-1.4733;4.4396,3.4057,-2.3298;6.0466,2.9617,-2.8764;5.4422,4.7247,-.0389;6.7864,3.3749,.9771;5.1042,3.1419,1.4365;7.0748,4.6565,-1.4417;5.6668,5.5081,-2.0849;5.85,5.5781,.522;4.3525,4.8663,-.0813; Me_5cyclo-H- Redundant internal coordinates found in file. (old form). Charge = -1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 2 3 3 4 4 5 5 7 7 9 11 11 11 11 15 15 15 15 20 21 21 22 22 22 23 23 23 24 24 24 27 27 2 3 4 5 6 7 8 9 21 9 10 19 12 13 14 19 16 17 18 19 21 22 23 24 25 26 27 28 29 27 30 31 32 33 1.0864 1.394 1.3858 1.4017 1.0871 1.3917 1.0861 1.4212 1.6435 1.4023 1.0841 1.4242 1.0923 1.0944 1.1076 1.4425 1.1069 1.0951 1.0865 1.4515 1.2315 1.6643 1.6811 1.5378 1.1002 1.098 1.5394 1.1008 1.0991 1.5323 1.0999 1.0999 1.0996 1.0997 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 12 12 12 13 13 14 16 16 16 17 17 18 9 9 11 5 5 5 20 20 22 21 21 21 24 24 25 21 21 21 27 27 28 22 22 22 27 27 30 23 23 23 24 24 32 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 11 11 11 15 15 15 15 15 15 19 19 19 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 27 27 27 27 27 27 3 4 4 5 6 6 7 8 8 9 21 21 9 10 10 7 19 19 13 14 19 14 19 19 17 18 19 18 19 19 11 15 15 20 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 27 30 31 30 31 31 24 32 33 32 33 33 120.3781 120.592 119.0245 124.3545 117.7566 117.8744 119.0348 121.0502 119.9103 115.1981 118.7871 126.0124 121.4971 118.3343 120.1652 120.8183 119.8299 119.3489 108.068 108.2649 110.5181 107.2653 108.6502 113.8787 108.2182 109.0206 111.552 108.078 109.616 110.2677 117.6194 114.7931 111.3521 110.2108 113.8652 111.6089 108.86 110.5457 101.4401 104.6261 112.8785 113.5439 108.2406 111.6464 105.9095 104.9776 111.1125 114.796 108.5789 111.1054 106.2063 104.4447 109.7844 114.4116 108.6907 112.5564 106.8638 105.0372 114.2539 109.573 112.8009 108.3705 106.693 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 21 21 3 3 3 9 9 9 4 4 10 10 5 5 7 7 12 12 13 13 14 14 16 16 17 17 18 18 5 5 5 20 20 20 23 23 23 5 5 5 20 20 20 22 22 22 21 21 21 25 25 25 26 26 26 21 21 21 28 28 28 29 29 29 22 22 22 30 30 30 31 31 31 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 11 11 15 15 15 15 15 15 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 21 21 21 21 21 21 9 9 9 9 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 5 6 5 6 7 8 7 8 9 21 9 21 9 10 9 10 7 19 7 19 20 22 23 20 22 23 5 19 5 19 11 15 11 15 9 15 9 15 9 15 9 11 9 11 9 11 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 27 30 31 27 30 31 27 30 31 24 32 33 24 32 33 24 32 33 23 32 33 23 32 33 23 32 33 -179.0094 -0.4244 0.1523 178.7373 -179.1507 0.0605 1.6894 -179.0994 -2.38 178.1485 179.0365 -0.4349 -1.1887 178.1421 179.591 -1.0783 2.8311 -177.7973 -177.7416 1.63 -162.5928 -39.9402 74.1721 17.9985 140.651 -105.2367 -1.176 179.4493 179.5053 0.1307 -162.381 63.6451 16.9999 -116.974 49.6282 -174.9171 168.0409 -56.5044 -72.4882 62.9666 75.3391 -61.4534 -164.8189 58.3886 -45.9517 177.2558 137.3673 19.9005 -100.6571 -99.2427 143.2905 22.7329 17.3414 -100.1254 139.317 -112.2784 130.5379 10.0111 124.677 7.4933 -113.0335 9.3326 -107.8511 131.6221 -38.5274 77.8535 -162.0258 82.0741 -161.545 -41.4243 -161.7381 -45.3572 74.7635 -33.1663 -157.3021 83.0567 85.7343 -38.4015 -158.0427 -157.8199 78.0443 -41.5969 45.8778 170.9308 -71.1694 -71.26 53.793 171.6928 170.5671 -64.3799 53.5198 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00114 0.00357 0.00391 0.00508 0.00686 0.01124 0.01347 0.01440 0.01549 0.01690 0.01721 0.02056 0.02124 0.02433 0.02673 0.02885 0.03089 0.03272 0.03544 0.03621 0.03857 0.03905 0.04028 0.04134 0.04450 0.04650 0.04902 0.05128 0.05301 0.05947 0.06088 0.06186 0.06244 0.06339 0.06393 0.06652 0.08151 0.08416 0.09086 0.10049 0.10963 0.11911 0.12318 0.12576 0.12872 0.13226 0.15168 0.15800 0.16312 0.16641 0.17125 0.17371 0.17830 0.18250 0.18850 0.19077 0.19177 0.19862 0.20732 0.20911 0.23165 0.24874 0.25524 0.26548 0.26850 0.27694 0.29910 0.30152 0.31582 0.31685 0.31936 0.32265 0.32446 0.32491 0.32836 0.33146 0.33246 0.33564 0.33873 0.34180 0.35359 0.35552 0.35674 0.35851 0.36616 0.38096 0.38951 0.39907 0.45244 0.46728 0.49521 0.52193 0.61124 Angle between quadratic step and forces= 69.04 degrees. 1 2 0.00018803 0.00000002 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 2.05298 2.63420 2.61877 2.64876 2.05424 2.62999 2.05238 2.68572 3.10586 2.64992 2.04862 2.69140 2.06421 2.06817 2.09302 2.72592 2.09178 2.06946 2.05324 2.74294 2.32726 3.14503 3.17674 2.90600 2.07914 2.07496 2.90896 2.08015 2.07709 2.89560 2.07859 2.07844 2.07800 2.07805 2.10099 2.10473 2.07737 2.17040 2.05524 2.05730 2.07755 2.11272 2.09283 2.01059 2.07323 2.19933 2.12052 2.06532 2.09728 2.10868 2.09143 2.08303 1.88614 1.88958 1.92890 1.87213 1.89630 1.98756 1.88876 1.90277 1.94695 1.88632 1.91316 1.92453 2.05285 2.00352 1.94346 1.92354 1.98732 1.94794 1.89997 1.92939 1.77046 1.82607 1.97010 1.98171 1.88916 1.94860 1.84847 1.83220 1.93928 2.00357 1.89506 1.93916 1.85365 1.82290 1.91610 1.99686 1.89701 1.96448 1.86512 1.83324 1.99411 1.91241 1.96875 1.89142 1.86214 -3.12430 -0.00741 0.00266 3.11955 -3.12677 0.00106 0.02949 -3.12587 -0.04154 3.10928 3.12478 -0.00759 -0.02075 3.10917 3.13445 -0.01882 0.04941 -3.10315 -3.10218 0.02845 -2.83778 -0.69709 1.29455 0.31413 2.45482 -1.83673 -0.02053 3.13198 3.13296 0.00228 -2.83408 1.11082 0.29670 -2.04158 0.86617 -3.05288 2.93287 -0.98619 -1.26516 1.09897 1.31492 -1.07256 -2.87663 1.01907 -0.80201 3.09370 2.39751 0.34733 -1.75680 -1.73211 2.50089 0.39676 0.30266 -1.74752 2.43154 -1.95963 2.27832 0.17473 2.17602 0.13078 -1.97281 0.16288 -1.88236 2.29724 -0.67243 1.35880 -2.82788 1.43246 -2.81949 -0.72299 -2.82286 -0.79163 1.30487 -0.57886 -2.74544 1.44961 1.49635 -0.67023 -2.75837 -2.75448 1.36213 -0.72600 0.80072 2.98331 -1.24214 -1.24372 0.93886 2.99660 2.97696 -1.12364 0.93410 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00001 0.00011 0.00005 0.00008 0.00002 -0.00005 -0.00003 -0.00002 0.00000 -0.00007 -0.00017 -0.00002 -0.00011 -0.00004 -0.00003 -0.00006 -0.00005 0.00002 -0.00002 0.00012 0.00009 -0.00012 -0.00016 -0.00015 -0.00023 -0.00027 -0.00026 0.00004 0.00007 0.00003 0.00006 -0.00009 -0.00006 -0.00013 -0.00010 0.00004 0.00003 0.00004 0.00003 0.00005 0.00004 -0.00011 -0.00009 -0.00011 -0.00009 -0.00013 -0.00012 -0.00013 -0.00015 -0.00018 -0.00026 -0.00029 -0.00032 -0.00015 -0.00017 -0.00020 0.00022 0.00027 0.00022 0.00031 0.00036 0.00031 0.00022 0.00027 0.00022 0.00003 0.00007 0.00006 0.00005 0.00009 0.00008 0.00006 0.00010 0.00009 -0.00023 -0.00027 -0.00029 -0.00022 -0.00026 -0.00028 -0.00025 -0.00029 -0.00031 0.00014 0.00018 0.00019 0.00014 0.00018 0.00019 0.00010 0.00014 0.00014 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00003 0.00000 0.00002 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00004 -0.00005 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00002 -0.00003 -0.00012 -0.00002 0.00002 0.00005 0.00008 0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00003 0.00002 -0.00005 0.00005 0.00004 -0.00003 0.00001 -0.00001 -0.00003 0.00000 -0.00002 0.00005 0.00000 0.00000 -0.00002 0.00003 -0.00002 0.00003 -0.00004 0.00001 0.00011 0.00005 0.00008 0.00002 -0.00005 -0.00003 -0.00002 0.00000 -0.00007 -0.00017 -0.00002 -0.00011 -0.00004 -0.00003 -0.00006 -0.00005 0.00002 -0.00002 0.00012 0.00009 -0.00012 -0.00016 -0.00015 -0.00023 -0.00027 -0.00026 0.00004 0.00007 0.00003 0.00006 -0.00009 -0.00006 -0.00013 -0.00010 0.00004 0.00003 0.00004 0.00003 0.00005 0.00004 -0.00011 -0.00009 -0.00011 -0.00009 -0.00013 -0.00012 -0.00013 -0.00015 -0.00018 -0.00026 -0.00029 -0.00032 -0.00015 -0.00017 -0.00020 0.00022 0.00027 0.00022 0.00031 0.00036 0.00031 0.00022 0.00027 0.00022 0.00003 0.00007 0.00006 0.00005 0.00009 0.00008 0.00006 0.00010 0.00009 -0.00023 -0.00027 -0.00029 -0.00022 -0.00026 -0.00028 -0.00025 -0.00029 -0.00031 0.00014 0.00018 0.00019 0.00014 0.00018 0.00019 0.00010 0.00014 0.00014 2.05297 2.63420 2.61877 2.64876 2.05426 2.62999 2.05238 2.68572 3.10586 2.64992 2.04862 2.69139 2.06421 2.06817 2.09302 2.72592 2.09179 2.06945 2.05324 2.74294 2.32724 3.14504 3.17675 2.90602 2.07914 2.07496 2.90893 2.08015 2.07711 2.89559 2.07861 2.07844 2.07800 2.07805 2.10101 2.10471 2.07737 2.17038 2.05526 2.05729 2.07755 2.11273 2.09282 2.01060 2.07327 2.19928 2.12052 2.06532 2.09729 2.10867 2.09142 2.08304 1.88614 1.88958 1.92890 1.87215 1.89631 1.98754 1.88876 1.90279 1.94696 1.88630 1.91315 1.92454 2.05284 2.00354 1.94343 1.92342 1.98731 1.94796 1.90001 1.92947 1.77048 1.82606 1.97012 1.98171 1.88917 1.94856 1.84849 1.83215 1.93933 2.00360 1.89503 1.93917 1.85364 1.82287 1.91610 1.99684 1.89706 1.96449 1.86513 1.83323 1.99414 1.91239 1.96877 1.89139 1.86215 -3.12419 -0.00735 0.00273 3.11957 -3.12682 0.00102 0.02947 -3.12587 -0.04161 3.10911 3.12476 -0.00770 -0.02078 3.10914 3.13440 -0.01887 0.04943 -3.10317 -3.10205 0.02854 -2.83790 -0.69725 1.29440 0.31390 2.45455 -1.83698 -0.02049 3.13205 3.13299 0.00234 -2.83417 1.11076 0.29658 -2.04168 0.86621 -3.05285 2.93290 -0.98616 -1.26511 1.09902 1.31481 -1.07265 -2.87674 1.01898 -0.80214 3.09358 2.39738 0.34718 -1.75698 -1.73237 2.50061 0.39645 0.30252 -1.74769 2.43134 -1.95940 2.27858 0.17495 2.17634 0.13114 -1.97250 0.16311 -1.88209 2.29746 -0.67240 1.35887 -2.82783 1.43252 -2.81940 -0.72291 -2.82280 -0.79153 1.30496 -0.57909 -2.74571 1.44932 1.49613 -0.67049 -2.75864 -2.75472 1.36184 -0.72631 0.80086 2.98349 -1.24195 -1.24358 0.93905 2.99679 2.97706 -1.12350 0.93424 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000002 0.000929 0.000188 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.558675e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 2 3 3 4 4 5 5 7 7 9 11 11 11 11 15 15 15 15 20 21 21 22 22 22 23 23 23 24 24 24 27 27 2 3 4 5 6 7 8 9 21 9 10 19 12 13 14 19 16 17 18 19 21 22 23 24 25 26 27 28 29 27 30 31 32 33 1.0864 1.394 1.3858 1.4017 1.0871 1.3917 1.0861 1.4212 1.6435 1.4023 1.0841 1.4242 1.0923 1.0944 1.1076 1.4425 1.1069 1.0951 1.0865 1.4515 1.2315 1.6643 1.6811 1.5378 1.1002 1.098 1.5394 1.1008 1.0991 1.5323 1.0999 1.0999 1.0996 1.0997 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 12 12 12 13 13 14 16 16 16 17 17 18 9 9 11 5 5 5 20 20 22 21 21 21 24 24 25 21 21 21 27 27 28 22 22 22 27 27 30 23 23 23 24 24 32 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 11 11 11 15 15 15 15 15 15 19 19 19 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 27 27 27 27 27 27 3 4 4 5 6 6 7 8 8 9 21 21 9 10 10 7 19 19 13 14 19 14 19 19 17 18 19 18 19 19 11 15 15 20 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 27 30 31 30 31 31 24 32 33 32 33 33 120.3781 120.592 119.0245 124.3545 117.7566 117.8744 119.0348 121.0502 119.9103 115.1981 118.7871 126.0124 121.4971 118.3343 120.1652 120.8183 119.8299 119.3489 108.068 108.2649 110.5181 107.2653 108.6502 113.8787 108.2182 109.0206 111.552 108.078 109.616 110.2677 117.6194 114.7931 111.3521 110.2108 113.8652 111.6089 108.86 110.5457 101.4401 104.6261 112.8785 113.5439 108.2406 111.6464 105.9095 104.9776 111.1125 114.796 108.5789 111.1054 106.2063 104.4447 109.7844 114.4116 108.6907 112.5564 106.8638 105.0372 114.2539 109.573 112.8009 108.3705 106.693 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 21 21 3 3 3 9 9 9 4 4 10 10 5 5 7 7 12 12 13 13 14 14 16 16 17 17 18 18 5 5 5 20 20 20 23 23 23 5 5 5 20 20 20 22 22 22 21 21 21 25 25 25 26 26 26 21 21 21 28 28 28 29 29 29 22 22 22 30 30 30 31 31 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 11 11 15 15 15 15 15 15 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 21 21 21 21 21 21 9 9 9 9 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 5 6 5 6 7 8 7 8 9 21 9 21 9 10 9 10 7 19 7 19 20 22 23 20 22 23 5 19 5 19 11 15 11 15 9 15 9 15 9 15 9 11 9 11 9 11 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 27 30 31 27 30 31 27 30 31 24 32 33 24 32 33 24 32 33 23 32 33 23 32 33 23 32 -179.0094 -0.4244 0.1523 178.7373 -179.1507 0.0605 1.6894 -179.0994 -2.38 178.1485 179.0365 -0.4349 -1.1887 178.1421 179.591 -1.0783 2.8311 -177.7973 -177.7416 1.63 -162.5928 -39.9402 74.1721 17.9985 140.651 -105.2367 -1.176 179.4493 179.5053 0.1307 -162.381 63.6451 16.9999 -116.974 49.6282 -174.9171 168.0409 -56.5044 -72.4882 62.9666 75.3391 -61.4534 -164.8189 58.3886 -45.9517 177.2558 137.3673 19.9005 -100.6571 -99.2427 143.2905 22.7329 17.3414 -100.1254 139.317 -112.2784 130.5379 10.0111 124.677 7.4933 -113.0335 9.3326 -107.8511 131.6221 -38.5274 77.8535 -162.0258 82.0741 -161.545 -41.4243 -161.7381 -45.3572 74.7635 -33.1663 -157.3021 83.0567 85.7343 -38.4015 -158.0427 -157.8199 78.0443 -41.5969 45.8778 170.9308 -71.1694 -71.26 53.793 171.6928 170.5671 -64.3799 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0.000000 1.086388 0.000000 2.157546 1.393956 0.000000 2.152450 1.385796 2.395421 0.000000 3.444225 2.472437 1.401664 2.857821 0.000000 2.449744 2.129842 1.087059 3.367897 2.138018 0.000000 3.385945 2.393628 2.737821 1.391731 2.455260 3.824659 0.000000 2.498871 2.156987 3.390562 1.086074 3.943708 4.274672 2.150325 0.000000 3.883303 2.797100 2.383439 2.437735 1.421221 3.372451 1.402280 3.416763 0.000000 4.271789 3.367496 3.821759 2.131736 3.436926 4.908523 1.084081 2.447916 2.160877 0.000000 6.094918 5.035491 4.823449 4.189025 3.741251 5.800789 2.805255 4.800322 2.452359 2.447073 0.000000 5.929081 4.921081 4.859694 4.000328 3.935241 5.852623 2.735509 4.507765 2.672998 2.308037 1.092331 0.000000 7.119082 6.047491 5.699702 5.267077 4.493373 6.611732 3.884082 5.892704 3.353215 3.527309 1.094429 1.769889 0.000000 6.223981 5.209179 5.203687 4.193171 4.270683 6.232118 2.859692 4.636065 2.890882 2.207215 1.107580 1.782772 1.773144 0.000000 6.056579 5.005153 4.321513 4.664451 3.053002 5.062151 3.477211 5.541766 2.422617 3.697243 2.390049 3.342142 2.596627 2.731641 0.000000 6.174623 5.166780 4.696179 4.687293 3.622441 5.490230 3.546594 5.438866 2.843707 3.601772 2.687605 3.707309 2.993641 2.559170 1.106924 0.000000 7.088298 6.025064 5.288269 5.652914 3.948612 5.981792 4.395570 6.508995 3.339035 4.485046 2.629110 3.609224 2.355205 3.069001 1.095109 1.783956 0.000000 5.827503 4.834583 3.923427 4.798652 2.684510 4.477007 3.823394 5.771047 2.599870 4.300149 3.334132 4.165949 3.583974 3.734393 1.086529 1.785993 1.765863 0.000000 5.306999 4.220705 3.701370 3.726936 2.462114 4.588585 2.439781 4.589439 1.424226 2.662506 1.442493 2.092494 2.070814 2.144995 1.451503 2.124282 2.091267 2.092855 0.000000 5.748390 4.821195 3.617126 5.100077 2.369909 3.902051 4.312202 6.164130 2.926939 5.002493 4.000581 4.392805 4.187750 4.839838 2.776636 3.799881 3.055358 2.213156 2.714396 0.000000 4.778968 3.948627 2.623861 4.497825 1.643550 2.743605 4.008035 5.583575 2.732745 4.889771 4.500557 4.833634 4.935312 5.201293 3.220426 4.045549 3.819749 2.471708 3.097648 1.231531 0.000000 5.062333 4.482804 3.147986 5.327580 2.772082 2.764555 5.135121 6.367405 4.035154 6.093134 5.865552 5.988365 6.283314 6.655828 4.850748 5.706275 5.354486 4.112123 4.555394 2.368882 1.664280 0.000000 5.381992 4.685556 3.396175 5.352554 2.749946 3.262029 4.967072 6.404065 3.782575 5.834647 5.517791 6.072481 5.904886 6.014706 3.623420 4.186499 4.219313 2.574053 4.083566 2.407443 1.681061 2.589523 0.000000 6.023502 5.551251 4.184926 6.504509 3.892156 3.577394 6.344341 7.548063 5.195730 7.313193 7.002473 7.279653 7.338607 7.732152 5.558528 6.346091 5.989957 4.625863 5.616116 3.183568 2.535177 1.537787 2.437509 0.000000 4.310859 3.912327 2.701328 4.933756 2.832383 2.093826 5.024473 5.904110 4.163779 6.047461 6.238029 6.238443 6.801803 6.963076 5.443094 6.200652 6.083973 4.761166 4.976466 3.237377 2.324679 1.100235 3.195690 2.152785 0.000000 5.735735 5.130001 3.890285 5.848173 3.390122 3.628469 5.556024 6.861597 4.450746 6.433025 5.967073 5.975228 6.271410 6.876986 5.228355 6.192612 5.572821 4.622589 4.792325 2.542129 2.331397 1.098024 3.489868 2.194576 1.754563 0.000000 5.639224 5.184893 3.871647 6.143114 3.670676 3.288376 6.030025 7.165812 4.948841 6.999569 6.887102 7.319592 7.305082 7.431358 5.137889 5.709749 5.708791 4.103690 5.445410 3.434853 2.556003 2.426571 1.539357 1.532287 2.827293 3.394923 0.000000 6.426102 5.671083 4.404040 6.200816 3.553398 4.345638 5.631427 7.252501 4.358479 6.385612 5.679811 6.352451 5.875231 6.190820 3.558866 4.151724 3.900604 2.489719 4.309947 2.516967 2.317483 3.246402 1.100769 2.877856 4.055142 3.945569 2.158951 0.000000 5.038597 4.373494 3.274635 4.982344 2.806282 3.258606 4.671695 5.969888 3.670237 5.508796 5.477831 6.101455 5.970854 5.779115 3.522583 3.800097 4.283680 2.531457 4.093023 3.138896 2.363033 3.454003 1.099147 3.390142 3.833587 4.418339 2.190036 1.759313 0.000000 6.972831 6.404566 5.014928 7.231399 4.465261 4.544761 6.889529 8.301099 5.625206 7.782083 7.125035 7.468584 7.298968 7.908883 5.580963 6.438351 5.816493 4.656819 5.779885 3.136285 2.897168 2.172494 2.741860 1.099942 3.049212 2.447074 2.153601 2.752475 3.802792 0.000000 6.380973 6.071339 4.779683 7.150530 4.732537 3.990497 7.147921 8.149614 6.091588 8.155442 7.989449 8.191865 8.356885 8.726924 6.633959 7.405901 7.082794 5.707077 6.618703 4.219486 3.533431 2.229916 3.429331 1.099864 2.446595 2.693487 2.202397 3.896151 4.279693 1.766773 0.000000 6.569236 6.164336 4.895870 7.119701 4.692104 4.290466 6.994291 8.124698 5.905775 7.934684 7.738318 8.252828 8.089463 8.240021 5.799714 6.300363 6.287514 4.722213 6.301421 4.265331 3.539711 3.422238 2.229232 2.205227 3.852496 4.293487 1.099628 2.436839 2.706980 2.491129 2.614347 0.000000 4.901294 4.621857 3.432261 5.730873 3.638762 2.657885 5.863388 6.686621 4.981798 6.889698 7.160207 7.514674 7.718912 7.628817 5.578843 6.043667 6.299879 4.604484 5.737752 4.061146 2.964772 2.724374 2.170955 2.149242 2.682702 3.782918 1.099659 3.044377 2.417070 3.050508 2.480696 1.764401 0.000000 1.0143770 0.4898794 0.3749715 1 -548.360254461 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 2.01D-14 1.00D-09 XBig12= 9.33D+01 3.00D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 2.01D-14 1.00D-09 XBig12= 8.76D+00 3.65D-01. 99 vectors produced by pass 2 Test12= 2.01D-14 1.00D-09 XBig12= 2.43D-01 5.41D-02. 99 vectors produced by pass 3 Test12= 2.01D-14 1.00D-09 XBig12= 2.59D-03 7.29D-03. 99 vectors produced by pass 4 Test12= 2.01D-14 1.00D-09 XBig12= 2.31D-05 4.79D-04. 99 vectors produced by pass 5 Test12= 2.01D-14 1.00D-09 XBig12= 1.56D-07 3.24D-05. 99 vectors produced by pass 6 Test12= 2.01D-14 1.00D-09 XBig12= 1.10D-09 2.24D-06. 43 vectors produced by pass 7 Test12= 2.01D-14 1.00D-09 XBig12= 6.33D-12 1.65D-07. 3 vectors produced by pass 8 Test12= 2.01D-14 1.00D-09 XBig12= 3.65D-14 1.48D-08. 1 vectors produced by pass 9 Test12= 2.01D-14 1.00D-09 XBig12= 2.20D-16 1.07D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 740 with 102 vectors. Isotropic polarizability for W= 0.000000 203.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 48 49 50 51 52 53 54 55 56 57 O O O O O V V V V V -0.271560 -0.264264 -0.243262 -0.233049 -0.205816 0.075480 0.083569 0.085902 0.095843 0.096743 1.127373 1.372375 1.050912 1.228764 1.446538 0.119270 0.110745 0.107305 0.112762 0.106371 5.457296261715D+02 PT15184S 2021-05-19T18:24:45.000 -10.21661 -10.21504 -10.20614 -10.19561 -10.19430 -10.18668 -10.15940 -10.15517 -6.67543 -0.97768 -0.87641 -0.81543 -0.77386 -0.77246 -0.74905 -0.70284 -0.68282 -0.64171 -0.62031 -0.59910 -0.56686 -0.54685 -0.49732 -0.49474 -0.49258 -0.47343 -0.46451 -0.46010 -0.44328 -0.43209 -0.42200 -0.40885 -0.40570 -0.40101 -0.38507 -0.38329 -0.35732 -0.35220 -0.32835 -0.32188 -0.31579 -0.29117 -0.27156 -0.26426 -0.24326 -0.23305 -0.20582 0.07548 0.08357 0.08590 0.09584 0.09674 0.10225 0.10600 0.11189 0.11730 0.12174 0.12217 0.12701 0.13014 0.13130 0.13595 0.14177 0.14353 0.15223 0.15867 0.16534 0.16962 0.17502 0.17846 0.18795 0.19470 0.19984 0.20429 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407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 1 H 1S|2S|3S|4S|5PX|5PY|5PZ|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 H 1S|2S|3S|4S|5PX|5PY|5PZ|7 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 H 1S|2S|3S|4S|5PX|5PY|5PZ|15 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|16 H 1S|2S|3S|4S|5PX|5PY|5PZ|17 H 1S|2S|3S|4S|5PX|5PY|5PZ|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|20 H 1S|2S|3S|4S|5PX|5PY|5PZ|21 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|22 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|23 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|24 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|25 H 1S|2S|3S|4S|5PX|5PY|5PZ|26 H 1S|2S|3S|4S|5PX|5PY|5PZ|27 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|28 H 1S|2S|3S|4S|5PX|5PY|5PZ|29 H 1S|2S|3S|4S|5PX|5PY|5PZ|30 H 1S|2S|3S|4S|5PX|5PY|5PZ|31 H 1S|2S|3S|4S|5PX|5PY|5PZ|32 H 1S|2S|3S|4S|5PX|5PY|5PZ|33 H 1S|2S|3S|4S|5PX|5PY|5PZ 0.27354 0.50189 0.06012 -0.03624 0.01185 0.00606 0.00666 1.10438 0.88472 0.22954 0.23363 0.17766 0.75043 0.51580 0.52370 0.44679 0.44564 0.23012 0.18126 0.38030 0.15914 0.07171 0.05358 0.03296 0.00444 0.00619 0.01020 0.01926 0.01940 1.10444 0.88468 0.23915 0.22392 0.17246 0.75510 0.52880 0.51183 0.43428 0.44661 0.17222 0.26630 0.37985 -0.24654 0.08770 0.08433 -0.00018 0.00371 0.01122 0.00460 0.02331 0.01741 1.10438 0.88474 0.22941 0.23305 0.17819 0.75095 0.51720 0.52225 0.44775 0.44014 0.23027 0.19969 0.37529 0.20080 0.04277 0.02615 0.04825 0.00523 0.00711 0.00905 0.01640 0.02229 1.10463 0.88464 0.24134 0.22434 0.15056 0.76476 0.55539 0.51872 0.38786 0.50463 0.23204 0.18786 0.30888 -0.16756 0.03480 -0.17805 -0.05325 0.00434 0.00909 0.00882 0.02149 0.01300 0.27526 0.48945 0.08897 -0.00670 0.00429 0.01391 0.00661 1.10436 0.88473 0.23661 0.22541 0.18034 0.74904 0.52670 0.51059 0.45105 0.43566 0.17348 0.25422 0.39356 -0.28644 -0.14146 0.02529 0.11097 0.00393 0.01219 0.00446 0.02004 0.01539 0.27358 0.50130 0.05616 -0.03614 0.01067 0.00755 0.00644 1.10455 0.88479 0.20809 0.23453 0.17720 0.75984 0.49438 0.53206 0.44837 0.41014 0.09720 0.19935 0.33041 0.29093 0.30085 0.03238 -0.09807 0.00754 0.01826 0.01133 0.02787 0.03027 0.27477 0.49297 0.07610 -0.01430 0.00463 0.01378 0.00737 1.10437 0.88492 0.22287 0.19245 0.22030 0.73875 0.52416 0.47358 0.52115 0.48290 0.36331 0.17236 0.34222 -0.00572 0.03130 -0.04983 -0.01052 0.01089 0.00673 0.01992 0.01766 0.01383 0.27379 0.47805 0.06904 0.00526 0.00652 0.00432 0.01049 0.27386 0.48460 0.06997 -0.00322 0.01233 0.00374 0.00509 0.27192 0.48681 0.09978 0.00657 0.00643 0.00456 0.00979 1.10438 0.88486 0.21199 0.22835 0.19450 0.74103 0.50523 0.53426 0.47862 0.48500 0.28097 0.35094 0.22981 0.10385 0.01781 0.00378 -0.00570 0.02394 0.01297 0.00923 0.01435 0.00657 0.27191 0.49143 0.10322 -0.00008 0.00541 0.00513 0.00995 0.27399 0.49053 0.07568 -0.01830 0.01203 0.00535 0.00378 0.27213 0.45224 0.04942 0.07174 0.00455 0.01539 0.00449 1.09534 0.89604 0.26738 0.23492 0.28973 0.84207 0.61180 0.55692 0.64954 0.68994 0.40830 0.29676 0.50594 -0.47115 -0.03527 -0.10367 -0.06413 0.00730 0.00499 0.00587 0.00986 0.00680 0.26428 0.53141 0.31959 0.05357 0.00551 0.00383 0.00212 1.13193 0.85512 0.16456 0.16558 0.15614 0.58397 0.37027 0.38093 0.36013 0.18017 0.17701 0.13805 0.11165 0.07361 0.06340 0.00925 0.01435 0.02089 0.01068 0.02840 0.01519 0.02793 1.10440 0.88492 0.20350 0.20750 0.21909 0.73341 0.48205 0.50348 0.51481 0.51574 0.33071 0.28689 0.39817 -0.07443 0.01100 0.01884 0.01466 0.00915 0.00980 0.00795 0.01214 0.00643 1.10442 0.88491 0.20435 0.20782 0.21614 0.73329 0.48324 0.50262 0.50904 0.51558 0.33868 0.30194 0.38271 -0.01277 0.01209 -0.03689 0.01682 0.00767 0.01223 0.00751 0.01271 0.00509 1.10439 0.88500 0.21140 0.21132 0.20774 0.73785 0.50246 0.50685 0.50327 0.47063 0.32433 0.28469 0.24047 0.12804 -0.00383 0.02571 0.00452 0.01423 0.00704 0.01620 0.01813 0.00588 0.27406 0.48612 0.13200 -0.00834 0.01166 0.00545 0.00624 0.27355 0.49138 0.09887 -0.01398 0.00686 0.00641 0.00996 1.10440 0.88496 0.21085 0.21113 0.20833 0.73743 0.50168 0.50445 0.50482 0.48025 0.32669 0.29536 0.24387 0.00384 -0.01135 0.02123 0.00186 0.01459 0.00749 0.01560 0.01675 0.00714 0.27376 0.48768 0.11047 0.01538 0.01092 0.00539 0.00624 0.27369 0.48256 0.10718 -0.00938 0.00748 0.00590 0.00933 0.27435 0.49106 0.09387 0.01285 0.01202 0.00458 0.00458 0.27478 0.49678 0.09779 -0.00857 0.00535 0.00916 0.00710 0.27481 0.49501 0.09231 -0.02476 0.00581 0.00908 0.00671 0.27478 0.48916 0.09708 0.01170 0.01198 0.00461 0.00461 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 H C C C C H C H C H C H H H C H H H N H B C C C H H C H H H H H H 0.176117 -0.480839 -0.105203 -0.491347 0.241674 0.128212 0.109881 0.180445 -0.502263 0.144685 -0.277587 0.152539 0.153636 0.114145 -0.416754 0.113043 0.156935 0.130048 0.294716 -0.180296 -0.039219 -0.400249 -0.409206 -0.406336 0.092809 0.126949 -0.291357 0.090164 0.123251 0.106679 0.117614 0.141029 0.106088 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 3 4 5 7 9 11 15 19 21 22 23 24 27 C C C C C C C C N B C C C C -0.304722 0.023009 -0.310903 0.241674 0.254566 -0.502263 0.142732 -0.016727 0.294716 -0.219515 -0.180491 -0.195791 -0.182043 -0.044241 -1.00000 218.682 7.174 228.713 10.729 -18.985 163.960 204.928 0.376 198.606 6.258 -11.942 158.206 -18.6128 -0.0007 -0.0004 0.0003 1.0845 28.1733 55.4996 65.0062 95.7030 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 51.7461 63.9805 95.6240 114.2782 151.5991 173.0291 240.2528 266.0926 274.9789 307.5748 312.7857 337.7779 361.4964 388.8714 482.2457 499.9549 513.8195 545.4115 571.1318 585.5030 590.3501 679.3560 746.0839 760.7313 766.4876 797.1675 811.3639 836.4365 870.9579 886.4998 898.6017 903.1052 945.8331 955.0340 983.8494 987.7872 989.1354 1012.8324 1033.6405 1072.6347 1081.9260 1086.4339 1098.1971 1117.8379 1125.5863 1148.8194 1170.3896 1179.1276 1180.8735 1189.2798 1199.8035 1243.6101 1255.4428 1274.7224 1282.0990 1309.5027 1323.7659 1330.8130 1338.4985 1363.9517 1439.6045 1464.2676 1467.7532 1475.2277 1480.6886 1485.4023 1490.8430 1493.6165 1508.8731 1509.7033 1519.5683 1525.9373 1625.6157 1645.8346 2315.9373 2906.0976 2915.2339 2977.7596 2982.4377 2993.7396 2997.8858 3018.3163 3020.7118 3035.6046 3043.9387 3059.1453 3061.6300 3115.4860 3151.0003 3163.3759 3181.3458 3192.3005 3203.4716 3.0945 2.8394 3.0460 2.6266 2.9722 3.0276 3.0412 2.3317 1.7629 2.1008 1.4912 1.2499 2.8245 2.5845 2.1654 3.3062 2.7174 2.8674 2.7532 3.3624 3.6671 3.6764 1.4852 1.9248 2.4660 2.5049 2.6097 2.3584 1.5536 1.8073 1.7829 2.5605 1.3681 1.4955 1.8235 2.7841 1.2945 1.3091 1.5793 1.9326 1.3968 1.6338 1.9142 1.6428 1.2771 1.6231 1.7148 1.3993 1.8674 1.6420 1.3374 1.4570 3.2751 1.3623 1.2500 2.5891 1.4798 2.3737 1.3647 2.7407 1.1656 1.4013 1.1266 1.5280 1.1233 1.0561 1.0991 1.1288 1.0456 1.1284 1.3966 1.4533 5.4663 5.2156 1.0844 1.0613 1.0621 1.0591 1.0601 1.0620 1.0748 1.0896 1.0980 1.0988 1.1019 1.0716 1.0783 1.1020 1.0836 1.0887 1.0954 1.0922 1.0923 0.0049 0.0068 0.0164 0.0202 0.0402 0.0534 0.1034 0.0973 0.0785 0.1171 0.0860 0.0840 0.2175 0.2303 0.2967 0.4869 0.4227 0.5026 0.5291 0.6791 0.7530 0.9997 0.4871 0.6563 0.8536 0.9379 1.0122 0.9721 0.6944 0.8368 0.8482 1.2304 0.7211 0.8037 1.0400 1.6005 0.7462 0.7912 0.9941 1.3101 0.9633 1.1362 1.3602 1.2095 0.9533 1.2621 1.3840 1.1462 1.5343 1.3683 1.1343 1.3276 3.0414 1.3042 1.2106 2.6158 1.5279 2.4769 1.4405 3.0040 1.4232 1.7702 1.4299 1.9593 1.4510 1.3730 1.4392 1.4837 1.4026 1.5153 1.9000 1.9939 8.5109 8.3239 3.4269 5.2810 5.3184 5.5331 5.5557 5.6078 5.6913 5.8486 5.9030 5.9657 6.0152 5.9088 5.9551 6.3022 6.3388 6.4187 6.5318 6.5580 6.6044 1.9278 1.1232 0.1600 0.5899 5.2823 3.8038 1.4271 1.5547 0.6301 0.5043 1.0743 3.0940 0.8136 0.5526 2.2426 1.5577 4.4628 2.5904 3.3172 4.9509 1.3655 2.6811 65.1638 20.7158 2.6773 11.3388 3.4518 3.2923 0.8253 2.4404 2.4956 1.6592 7.2753 7.2173 10.9030 32.2667 0.2688 24.4956 1.9030 32.7429 13.6699 38.4143 27.5587 9.3951 6.1680 42.6323 44.2242 19.2070 30.4129 10.9992 13.2850 1.9442 25.4812 1.3089 7.9251 31.4229 1.5073 14.0831 0.6017 80.6555 2.0262 21.5630 3.2227 6.6823 0.7777 30.3045 1.5204 18.4062 10.6147 2.2351 7.9945 75.1540 6.3195 52.9248 413.5566 101.0165 282.6479 55.7561 126.6143 195.3637 25.9465 107.3216 142.2962 34.8321 265.9006 41.9666 116.9655 37.7984 6.4249 31.8855 80.4300 1.6268 37.3741 -0.01 0.02 0.15 -0.01 0.01 0.10 -0.01 0.03 0.16 0.01 -0.03 -0.05 -0.01 0.01 0.09 -0.02 0.06 0.27 0.02 -0.04 -0.10 0.02 -0.04 -0.12 0.00 -0.01 -0.02 0.03 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