Gaussian 16 GINC-EXP-4-14 CLIN7 Title Card Required ES64L-G16RevC.01 7-Jan-2026 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 27 27 38 38 235 (6D, 7F) 6-31G(d,p) 75 75 C1[X(C10H17)] C1[X(C10H17)] RmPW1PW91 6-31G(d,p) FOpt # opt=(maxstep=5,notrust) freq mpw1pw91/6-31g(d,p) 120.107 1 1 AuxInfo=1/0/N: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/rA:27nC0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1701,-.2277,-.309;-2.9251,1.0647,-.5937;-2.7328,-.9393,.9689;-.7179,-.1167,-.1024;.1329,-1.3067,-.0865;1.5538,-1.0692,-.6196;2.1838,.1522,.0015;1.4006,1.159,.4029;3.6738,.1769,.1062;-.0776,1.1634,.1809;-2.5453,1.5739,-1.4827;-2.89,1.7592,.2492;-3.975,.8314,-.7757;-3.8055,-1.0656,.8173;-2.581,-.3221,1.8565;-2.2906,-1.9224,1.1302;-.3574,-2.1845,-.5115;.2349,-1.4879,1.0048;1.5406,-.9794,-1.7128;2.1445,-1.9612,-.398;1.825,2.0558,.8404;4.034,-.6388,.7411;4.0357,1.12,.5163;4.1304,.0339,-.8789;-.3669,1.8217,-.6632;-.6463,1.6353,1.0022;-2.3152,-.9447,-1.1291; g16 Output=/home/clin7/P02/QM/mono/D-E/CL_P02_mono_IRCD.log nprocshared=32 mem=64GB # opt=(maxstep=5,notrust) freq mpw1pw91/6-31g(d,p) 1/8=5,9=1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,71=1,74=-7/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/8=5,9=1,18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=1,6=6,7=101,11=2,25=1,30=1,71=1,74=-7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/8=5,9=1,18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Title Card Required 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 1 1 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 2 3 4 27 11 12 13 14 15 16 5 10 6 17 18 7 19 20 8 9 10 21 22 23 24 25 26 1.5236 1.5672 1.471 1.0989 1.0926 1.0928 1.0909 1.0907 1.0917 1.0899 1.463 1.4591 1.5361 1.0916 1.1109 1.5081 1.097 1.0925 1.3373 1.4938 1.4948 1.0843 1.0947 1.0902 1.0952 1.1088 1.1048 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 2 2 2 3 3 4 1 1 1 11 11 12 1 1 1 14 14 15 1 1 5 4 4 4 6 6 17 5 5 5 7 7 19 6 6 8 7 7 10 7 7 7 22 22 23 4 4 4 8 8 25 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 3 4 27 4 27 27 11 12 13 12 13 13 14 15 16 15 16 16 5 10 10 6 17 18 17 18 18 7 19 20 19 20 20 8 9 9 10 21 21 22 23 24 23 24 24 8 25 26 25 26 26 111.0788 116.835 110.404 105.9136 105.3536 106.5195 112.0309 112.2761 109.072 108.6806 107.3661 107.185 106.9992 110.8724 112.6168 108.3707 108.3705 109.4667 120.9508 121.7851 117.1456 114.1077 112.8722 101.3477 113.8723 106.3368 107.0008 111.6323 110.3233 107.6642 110.4407 110.5979 105.9964 119.2584 117.3186 123.409 122.4668 120.9689 116.3955 110.8886 111.832 110.5283 108.4945 106.6856 108.2303 117.405 104.9786 107.0519 111.8875 113.5726 100.2516 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 3 3 3 4 4 4 27 27 27 2 2 2 4 4 4 27 27 27 2 2 3 3 27 27 1 1 1 10 10 10 1 1 1 5 5 5 4 4 4 17 17 17 18 18 18 5 5 19 19 20 20 6 6 9 9 6 6 6 8 8 8 7 7 7 21 21 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 12 13 11 12 13 11 12 13 14 15 16 14 15 16 14 15 16 5 10 5 10 5 10 6 17 18 6 17 18 8 25 26 8 25 26 7 19 20 7 19 20 7 19 20 8 9 8 9 8 9 10 21 10 21 22 23 24 22 23 24 4 25 26 4 25 26 -179.9756 57.3986 -61.2515 58.4026 -64.2233 177.1266 -63.4796 173.8945 55.2444 54.3331 -63.6545 173.3048 -177.8622 64.1501 -58.8906 -65.2247 176.7877 53.747 -167.823 16.2491 67.8885 -108.0394 -43.9345 140.1376 148.3032 16.238 -97.8615 -35.5863 -167.6515 78.249 178.7317 -56.2812 49.6668 2.656 127.6432 -126.4089 48.5302 -74.6669 170.0964 -179.8876 56.9153 -58.3214 -62.3123 174.4906 59.2539 -28.9454 152.3641 94.185 -84.5054 -148.798 32.5116 -4.0384 -179.145 174.5678 -0.5388 -61.9152 176.8429 56.1877 119.4534 -1.7884 -122.4436 18.8343 -102.6345 144.75 -165.8494 72.6818 -39.9337 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 235 A 235 A 399 235 541.7469621727 27 1.00e+00 60 F Berny optimization. local minimum Step number 1 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. 0.00230 0.00454 0.00698 0.00847 0.01084 0.01150 0.01257 0.01336 0.01459 0.01842 0.03395 0.03749 0.03841 0.04452 0.04558 0.05260 0.05339 0.05569 0.05766 0.05881 0.06084 0.06375 0.06551 0.07148 0.07381 0.09094 0.09224 0.10151 0.11097 0.11578 0.12715 0.15948 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16402 0.18771 0.20436 0.22059 0.22569 0.24922 0.24992 0.26237 0.27798 0.30026 0.30605 0.32072 0.32501 0.32723 0.33032 0.33153 0.33801 0.34018 0.34220 0.34274 0.34491 0.34510 0.34521 0.34616 0.34627 0.34713 0.34730 0.34793 0.34822 0.35355 0.35475 0.35621 0.36455 0.55669 Linear search 1 2 0.00017711 0.00000003 0.00000003 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 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 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 2.87912 2.96163 2.77979 2.07667 2.06478 2.06510 2.06143 2.06115 2.06303 2.05964 2.76461 2.75726 2.90277 2.06284 2.09937 2.84987 2.07299 2.06460 2.52704 2.82295 2.82467 2.04911 2.06871 2.06012 2.06960 2.09541 2.08784 1.93869 2.03916 1.92691 1.84854 1.83877 1.85912 1.95531 1.95959 1.90367 1.89683 1.87389 1.87073 1.86749 1.93509 1.96553 1.89143 1.89142 1.91055 2.11099 2.12555 2.04458 1.99156 1.96999 1.76885 1.98745 1.85593 1.86752 1.94835 1.92550 1.87909 1.92755 1.93030 1.84999 2.08145 2.04760 2.15389 2.13745 2.11131 2.03148 1.93537 1.95184 1.92908 1.89359 1.86201 1.88898 2.04910 1.83222 1.86841 1.95281 1.98222 1.74972 -3.14117 1.00179 -1.06904 1.01932 -1.12091 3.09144 -1.10793 3.03503 0.96420 0.94829 -1.11098 3.02474 -3.10428 1.11963 -1.02783 -1.13839 3.08553 0.93806 -2.92906 0.28360 1.18488 -1.88564 -0.76680 2.44586 2.58838 0.28341 -1.70800 -0.62110 -2.92607 1.36570 3.11946 -0.98229 0.86685 0.04636 2.22779 -2.20625 0.84701 -1.30318 2.96874 -3.13963 0.99336 -1.01790 -1.08755 3.04544 1.03418 -0.50519 2.65926 1.64384 -1.47490 -2.59701 0.56743 -0.07048 -3.12667 3.04678 -0.00940 -1.08062 3.08649 0.98066 2.08486 -0.03121 -2.13704 0.32872 -1.79131 2.52636 -2.89462 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0.00001 0.00002 0.00002 -0.00001 0.00003 -0.00002 -0.00002 -0.00000 0.00002 0.00002 0.00001 -0.00001 -0.00004 0.00003 0.00000 0.00003 -0.00001 -0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00000 -0.00001 -0.00004 0.00001 0.00003 -0.00001 -0.00001 0.00001 -0.00004 0.00000 0.00009 -0.00006 0.00001 0.00000 -0.00004 -0.00004 -0.00003 -0.00007 -0.00006 -0.00006 -0.00004 -0.00004 -0.00003 0.00037 0.00039 0.00037 0.00038 0.00040 0.00038 0.00039 0.00040 0.00038 0.00012 0.00009 0.00011 0.00008 0.00010 0.00007 -0.00016 -0.00016 -0.00016 -0.00013 -0.00013 -0.00012 0.00004 -0.00007 -0.00003 0.00001 -0.00010 -0.00006 0.00012 0.00010 0.00008 0.00011 0.00009 0.00007 0.00011 0.00009 0.00007 0.00000 -0.00004 0.00002 -0.00002 0.00003 -0.00001 -0.00012 -0.00003 -0.00008 0.00001 0.00010 0.00013 0.00008 0.00006 0.00009 0.00004 0.00012 0.00020 0.00023 0.00003 0.00011 0.00014 2.87909 2.96163 2.77981 2.07666 2.06477 2.06508 2.06143 2.06120 2.06310 2.05967 2.76462 2.75729 2.90276 2.06281 2.09932 2.84983 2.07297 2.06459 2.52706 2.82293 2.82464 2.04910 2.06868 2.06012 2.06956 2.09550 2.08788 1.93869 2.03915 1.92690 1.84856 1.83877 1.85911 1.95531 1.95958 1.90365 1.89683 1.87391 1.87074 1.86745 1.93510 1.96552 1.89143 1.89144 1.91057 2.11098 2.12558 2.04456 1.99153 1.96999 1.76887 1.98746 1.85593 1.86751 1.94831 1.92553 1.87910 1.92758 1.93029 1.84999 2.08146 2.04758 2.15390 2.13745 2.11130 2.03148 1.93533 1.95185 1.92911 1.89358 1.86201 1.88899 2.04907 1.83222 1.86850 1.95274 1.98223 1.74972 -3.14121 1.00176 -1.06907 1.01925 -1.12097 3.09139 -1.10797 3.03499 0.96417 0.94867 -1.11060 3.02510 -3.10390 1.12003 -1.02746 -1.13800 3.08593 0.93844 -2.92894 0.28369 1.18499 -1.88556 -0.76670 2.44593 2.58822 0.28325 -1.70816 -0.62123 -2.92620 1.36558 3.11950 -0.98236 0.86682 0.04637 2.22770 -2.20631 0.84713 -1.30308 2.96883 -3.13952 0.99345 -1.01783 -1.08744 3.04552 1.03425 -0.50519 2.65922 1.64386 -1.47491 -2.59698 0.56743 -0.07060 -3.12670 3.04670 -0.00940 -1.08053 3.08662 0.98074 2.08491 -0.03113 -2.13700 0.32884 -1.79111 2.52659 -2.89459 1.26865 -0.69683 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000005 0.000938 0.000177 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.143864e-08 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 1 1 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 2 3 4 27 11 12 13 14 15 16 5 10 6 17 18 7 19 20 8 9 10 21 22 23 24 25 26 1.5236 1.5672 1.471 1.0989 1.0926 1.0928 1.0909 1.0907 1.0917 1.0899 1.463 1.4591 1.5361 1.0916 1.1109 1.5081 1.097 1.0925 1.3373 1.4938 1.4948 1.0843 1.0947 1.0902 1.0952 1.1088 1.1048 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 11 11 12 1 1 1 14 14 15 1 1 5 4 4 4 6 6 17 5 5 5 7 7 19 6 6 8 7 7 10 7 7 7 22 22 23 4 4 4 8 8 25 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 3 4 27 4 27 27 11 12 13 12 13 13 14 15 16 15 16 16 5 10 10 6 17 18 17 18 18 7 19 20 19 20 20 8 9 9 10 21 21 22 23 24 23 24 24 8 25 26 25 26 26 111.0788 116.835 110.404 105.9136 105.3536 106.5195 112.0309 112.2761 109.072 108.6806 107.3661 107.185 106.9992 110.8724 112.6168 108.3707 108.3705 109.4667 120.9508 121.7851 117.1456 114.1077 112.8722 101.3477 113.8723 106.3368 107.0008 111.6323 110.3233 107.6642 110.4407 110.5979 105.9964 119.2584 117.3186 123.409 122.4668 120.9689 116.3955 110.8886 111.832 110.5283 108.4945 106.6856 108.2303 117.405 104.9786 107.0519 111.8875 113.5726 100.2516 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 4 27 27 27 2 2 2 4 4 4 27 27 27 2 2 3 3 27 27 1 1 1 10 10 10 1 1 1 5 5 5 4 4 4 17 17 17 18 18 18 5 5 19 19 20 20 6 6 9 9 6 6 6 8 8 8 7 7 7 21 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 11 12 13 11 12 13 11 12 13 14 15 16 14 15 16 14 15 16 5 10 5 10 5 10 6 17 18 6 17 18 8 25 26 8 25 26 7 19 20 7 19 20 7 19 20 8 9 8 9 8 9 10 21 10 21 22 23 24 22 23 24 4 25 26 4 25 -179.9756 57.3986 -61.2515 58.4026 -64.2233 177.1266 -63.4796 173.8945 55.2444 54.3331 -63.6545 173.3048 -177.8622 64.1501 -58.8906 -65.2247 176.7877 53.747 -167.823 16.2491 67.8885 -108.0394 -43.9345 140.1376 148.3032 16.238 -97.8615 -35.5863 -167.6515 78.249 178.7317 -56.2812 49.6668 2.656 127.6432 -126.4089 48.5302 -74.6669 170.0964 -179.8876 56.9153 -58.3214 -62.3123 174.4906 59.2539 -28.9454 152.3641 94.185 -84.5054 -148.798 32.5116 -4.0384 -179.145 174.5678 -0.5388 -61.9152 176.8429 56.1877 119.4534 -1.7884 -122.4436 18.8343 -102.6345 144.75 -165.8494 72.6818 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 0 120.107 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2.167099 2.139126 2.071417 2.685330 3.904367 4.766743 4.536457 6.216993 3.341711 2.553717 3.088935 2.456593 2.454422 3.061337 2.461813 2.398219 3.369092 3.899808 4.632051 5.479335 6.625967 6.877765 6.524222 3.415512 3.739559 0.000000 C10H17(1+) C1 1 C1 1 C1 1 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 0 120.107 AuxInfo=1/0/N: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/rA:27nC0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1439,-.2035,-.3363;-2.8868,1.098,-.6106;-2.7238,-.9282,.9265;-.693,-.1058,-.1144;.1492,-1.3021,-.1065;1.5768,-1.0678,-.6229;2.2094,.1405,.0207;1.4296,1.1475,.4282;3.6985,.1531,.1399;-.0463,1.1656,.1923;-2.4949,1.6163,-1.489;-2.8549,1.7809,.2419;-3.9367,.8748,-.8057;-3.7959,-1.0446,.7631;-2.5762,-.3241,1.8238;-2.2902,-1.9165,1.0787;-.3433,-2.1706,-.5479;.2393,-1.4987,.9831;1.5746,-.9632,-1.7148;2.1589,-1.9669,-.4077;1.8562,2.0353,.8818;4.0468,-.6738,.7671;4.0632,1.0878,.566;4.1635,.02,-.8427;-.3228,1.8373,-.6455;-.6194,1.6306,1.0144;-2.2862,-.9084,-1.1672; 2.9756505 0.7295205 0.6485433 15 -390.953500512 PT223.500S Wed Jan 7 16:17:39 2026 -10.53356 -10.44687 -10.44277 -10.44034 -10.41356 -10.41180 -10.40790 -10.39426 -10.39265 -10.36338 -1.08277 -1.00569 -0.95734 -0.94671 -0.87473 -0.85684 -0.82409 -0.80285 -0.74541 -0.68538 -0.67160 -0.65736 -0.64182 -0.61696 -0.60948 -0.59179 -0.58173 -0.57793 -0.57042 -0.55654 -0.54015 -0.53549 -0.52966 -0.52178 -0.51353 -0.50428 -0.48705 -0.39868 -0.27943 -0.12113 -0.07241 -0.03939 -0.02337 -0.01850 -0.01561 -0.00262 0.01402 0.01671 0.01941 0.02705 0.03491 0.03777 0.04438 0.04839 0.05809 0.06817 0.07515 0.08045 0.08898 0.10040 0.10628 0.12000 0.13833 0.15434 0.18227 0.22127 0.31118 0.33385 0.35724 0.36165 0.36849 0.38193 0.39838 0.41315 0.42288 0.43123 0.44069 0.47271 0.47704 0.48778 0.50667 0.52895 0.53702 0.53947 0.56099 0.57982 0.58633 0.59773 0.61636 0.63529 0.65690 0.68348 0.68513 0.69222 0.70506 0.71279 0.72003 0.73537 0.73956 0.75802 0.76031 0.76698 0.76982 0.77929 0.78525 0.79172 0.80040 0.80961 0.83002 0.84340 0.85430 0.86755 0.89216 0.91869 0.97590 1.02846 1.04452 1.09750 1.11698 1.14481 1.17102 1.21271 1.25545 1.28925 1.34190 1.35155 1.38061 1.38939 1.47261 1.48053 1.52285 1.53232 1.54972 1.58859 1.60251 1.62352 1.64694 1.65039 1.66214 1.67662 1.70577 1.71689 1.72337 1.75235 1.77656 1.78958 1.80488 1.85270 1.86419 1.88858 1.90394 1.91510 1.92487 1.93539 1.93750 1.94831 1.95436 1.97832 1.98068 1.98363 1.99088 2.00037 2.01069 2.03096 2.05424 2.07978 2.08638 2.12011 2.13206 2.16101 2.18905 2.20005 2.21123 2.23220 2.25039 2.27112 2.29310 2.32386 2.33509 2.37609 2.40076 2.41217 2.43437 2.45903 2.48733 2.49092 2.51559 2.54142 2.55410 2.56433 2.57954 2.59395 2.61988 2.62211 2.63361 2.66637 2.69499 2.70226 2.72900 2.74096 2.75287 2.76482 2.77243 2.78302 2.82815 2.84434 2.89696 3.02772 3.05697 3.09584 3.10671 3.11760 3.14783 3.18113 3.19697 3.27164 3.29150 3.30385 3.33494 3.34026 3.35307 3.36652 3.37375 3.38479 3.43731 4.03557 4.08247 4.20344 4.27186 4.33996 4.37631 4.44539 4.45852 4.53928 4.66024 1-A. 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 C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.237156 -0.412402 -0.407144 0.271838 -0.349316 -0.311574 0.103198 -0.152226 -0.447471 -0.365746 0.171595 0.164344 0.190986 0.207634 0.177144 0.178390 0.202681 0.241385 0.193319 0.194468 0.169246 0.172809 0.171178 0.175768 0.244428 0.236770 0.215853 1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2894 -0.6776 -0.1343 2.3914 -35.8531 -50.6343 -57.1126 -0.5531 -0.2698 0.7833 12.0136 -2.7676 -9.2460 -0.5531 -0.2698 0.7833 -9.7088 -0.8985 -2.0945 -1.7821 -4.0428 -0.1439 -4.9350 -0.4475 2.6784 4.2106 -1560.9296 -397.4230 -184.4783 9.7565 5.9713 0.8862 4.9898 -7.4539 0.3900 -353.2082 -326.8563 -94.2134 0.3568 6.4884 -2.8146 (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)|(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)|(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) 0 1-A -390.9535005 8.801E-9 8.589E-6 8.9318909,-2.0481481,-6.8837428,-0.3306095,-0.350401,0.5188548 C01 [X(C10H17)] -0.8992246 -0.2737111 -0.0405959 -0.000012002 -0.000002982 -0.000003998 0.000005635 -0.000000296 0.000000461 0.000010166 -0.000001553 -0.000008750 0.000001325 -0.000001326 -0.000007794 0.000003983 -0.000014218 0.000009755 0.000004299 0.000007609 -0.000007821 0.000002621 -0.000015702 -0.000005308 -0.000016142 0.000007713 0.000002461 0.000005533 -0.000006689 -0.000014319 0.000016763 -0.000016102 0.000028552 -0.000000714 -0.000001286 0.000004174 0.000000199 -0.000004253 -0.000004337 -0.000000244 -0.000002026 0.000001007 -0.000017624 -0.000000812 -0.000005984 0.000001629 0.000013142 0.000016778 0.000006893 -0.000008239 0.000000940 0.000003397 0.000008668 0.000008126 0.000000305 0.000002108 -0.000013463 0.000000900 -0.000001921 0.000006857 0.000000386 0.000000988 -0.000000130 -0.000001658 -0.000002957 -0.000000298 -0.000006050 0.000007644 -0.000007324 0.000000233 -0.000001094 0.000001176 -0.000004038 0.000001265 0.000012950 -0.000002019 0.000016702 -0.000024276 -0.000003067 0.000012456 0.000007444 -0.000000707 0.000003159 0.000003119 120.107 AuxInfo=1/0/N: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/rA:27nC0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1701,-.2277,-.309;-2.9251,1.0647,-.5937;-2.7328,-.9393,.9689;-.7179,-.1167,-.1025;.1329,-1.3067,-.0865;1.5538,-1.0692,-.6196;2.1838,.1522,.0015;1.4006,1.159,.4029;3.6737,.1769,.1062;-.0776,1.1634,.1809;-2.5453,1.5739,-1.4827;-2.89,1.7592,.2492;-3.975,.8314,-.7757;-3.8055,-1.0656,.8173;-2.581,-.3221,1.8565;-2.2906,-1.9224,1.1302;-.3574,-2.1845,-.5115;.2349,-1.4879,1.0048;1.5406,-.9794,-1.7129;2.1445,-1.9612,-.398;1.825,2.0558,.8404;4.034,-.6388,.7411;4.0357,1.12,.5163;4.1304,.0339,-.8789;-.3669,1.8217,-.6631;-.6463,1.6353,1.0022;-2.3152,-.9447,-1.1291; Gaussian 16 GINC-EXP-4-14 CLIN7 Title Card Required ES64L-G16RevC.01 75 C1[X(C10H17)] RmPW1PW91 6-31G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RmPW1PW91/6-31G(d,p) Freq 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 0 120.107 AuxInfo=1/0/N: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/rA:27nC0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1701,-.2277,-.309;-2.9251,1.0647,-.5937;-2.7328,-.9393,.9689;-.7179,-.1167,-.1025;.1329,-1.3067,-.0865;1.5538,-1.0692,-.6196;2.1838,.1522,.0015;1.4006,1.159,.4029;3.6737,.1769,.1062;-.0776,1.1634,.1809;-2.5453,1.5739,-1.4827;-2.89,1.7592,.2492;-3.975,.8314,-.7757;-3.8055,-1.0656,.8173;-2.581,-.3221,1.8565;-2.2906,-1.9224,1.1302;-.3574,-2.1845,-.5115;.2349,-1.4879,1.0048;1.5406,-.9794,-1.7129;2.1445,-1.9612,-.398;1.825,2.0558,.8404;4.034,-.6388,.7411;4.0357,1.12,.5163;4.1304,.0339,-.8789;-.3669,1.8217,-.6631;-.6463,1.6353,1.0022;-2.3152,-.9447,-1.1291; Title Card Required 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 1 1 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 2 3 4 27 11 12 13 14 15 16 5 10 6 17 18 7 19 20 8 9 10 21 22 23 24 25 26 1.5236 1.5672 1.471 1.0989 1.0926 1.0928 1.0909 1.0907 1.0917 1.0899 1.463 1.4591 1.5361 1.0916 1.1109 1.5081 1.097 1.0925 1.3373 1.4938 1.4948 1.0843 1.0947 1.0902 1.0952 1.1088 1.1048 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 2 2 2 3 3 4 1 1 1 11 11 12 1 1 1 14 14 15 1 1 5 4 4 4 6 6 17 5 5 5 7 7 19 6 6 8 7 7 10 7 7 7 22 22 23 4 4 4 8 8 25 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 3 4 27 4 27 27 11 12 13 12 13 13 14 15 16 15 16 16 5 10 10 6 17 18 17 18 18 7 19 20 19 20 20 8 9 9 10 21 21 22 23 24 23 24 24 8 25 26 25 26 26 111.0788 116.835 110.404 105.9136 105.3536 106.5195 112.0309 112.2761 109.072 108.6806 107.3661 107.185 106.9992 110.8724 112.6168 108.3707 108.3705 109.4667 120.9508 121.7851 117.1456 114.1077 112.8722 101.3477 113.8723 106.3368 107.0008 111.6323 110.3233 107.6642 110.4407 110.5979 105.9964 119.2584 117.3186 123.409 122.4668 120.9689 116.3955 110.8886 111.832 110.5283 108.4945 106.6856 108.2303 117.405 104.9786 107.0519 111.8875 113.5726 100.2516 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 3 3 3 4 4 4 27 27 27 2 2 2 4 4 4 27 27 27 2 2 3 3 27 27 1 1 1 10 10 10 1 1 1 5 5 5 4 4 4 17 17 17 18 18 18 5 5 19 19 20 20 6 6 9 9 6 6 6 8 8 8 7 7 7 21 21 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 12 13 11 12 13 11 12 13 14 15 16 14 15 16 14 15 16 5 10 5 10 5 10 6 17 18 6 17 18 8 25 26 8 25 26 7 19 20 7 19 20 7 19 20 8 9 8 9 8 9 10 21 10 21 22 23 24 22 23 24 4 25 26 4 25 26 -179.9756 57.3986 -61.2515 58.4026 -64.2233 177.1266 -63.4796 173.8945 55.2444 54.3331 -63.6545 173.3048 -177.8622 64.1501 -58.8906 -65.2247 176.7877 53.747 -167.823 16.2491 67.8885 -108.0394 -43.9345 140.1376 148.3032 16.238 -97.8615 -35.5863 -167.6515 78.249 178.7317 -56.2812 49.6668 2.656 127.6432 -126.4089 48.5302 -74.6669 170.0964 -179.8876 56.9153 -58.3214 -62.3123 174.4906 59.2539 -28.9454 152.3641 94.185 -84.5054 -148.798 32.5116 -4.0384 -179.145 174.5678 -0.5388 -61.9152 176.8429 56.1877 119.4534 -1.7884 -122.4436 18.8343 -102.6345 144.75 -165.8494 72.6818 -39.9337 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. 0.00052 0.00214 0.00233 0.00241 0.00304 0.00332 0.00812 0.01239 0.01557 0.01882 0.02458 0.02859 0.03061 0.03786 0.03852 0.04136 0.04286 0.04457 0.04540 0.04591 0.04650 0.04808 0.05338 0.05554 0.05791 0.06943 0.07509 0.08071 0.08304 0.09354 0.10540 0.11585 0.11912 0.12494 0.12505 0.12559 0.13273 0.13867 0.14535 0.14569 0.15312 0.16150 0.17340 0.18148 0.18818 0.19922 0.20161 0.22563 0.26161 0.26473 0.27693 0.29853 0.30597 0.30933 0.31453 0.32047 0.32951 0.33247 0.33565 0.33756 0.34110 0.34214 0.34789 0.34859 0.35010 0.35028 0.35150 0.35185 0.35439 0.35548 0.35635 0.35766 0.36977 0.37801 0.59683 Angle between quadratic step and forces= 82.49 degrees. 1 2 0.00088990 0.00000041 0.00000032 0.00000003 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 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 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 2.87912 2.96163 2.77979 2.07667 2.06478 2.06510 2.06143 2.06115 2.06303 2.05964 2.76461 2.75726 2.90277 2.06284 2.09937 2.84987 2.07299 2.06460 2.52704 2.82295 2.82467 2.04911 2.06871 2.06012 2.06960 2.09541 2.08784 1.93869 2.03916 1.92691 1.84854 1.83877 1.85912 1.95531 1.95959 1.90367 1.89683 1.87389 1.87073 1.86749 1.93509 1.96553 1.89143 1.89142 1.91055 2.11099 2.12555 2.04458 1.99156 1.96999 1.76885 1.98745 1.85593 1.86752 1.94835 1.92550 1.87909 1.92755 1.93030 1.84999 2.08145 2.04760 2.15389 2.13745 2.11131 2.03148 1.93537 1.95184 1.92908 1.89359 1.86201 1.88898 2.04910 1.83222 1.86841 1.95281 1.98222 1.74972 -3.14117 1.00179 -1.06904 1.01932 -1.12091 3.09144 -1.10793 3.03503 0.96420 0.94829 -1.11098 3.02474 -3.10428 1.11963 -1.02783 -1.13839 3.08553 0.93806 -2.92906 0.28360 1.18488 -1.88564 -0.76680 2.44586 2.58838 0.28341 -1.70800 -0.62110 -2.92607 1.36570 3.11946 -0.98229 0.86685 0.04636 2.22779 -2.20625 0.84701 -1.30318 2.96874 -3.13963 0.99336 -1.01790 -1.08755 3.04544 1.03418 -0.50519 2.65926 1.64384 -1.47490 -2.59701 0.56743 -0.07048 -3.12667 3.04678 -0.00940 -1.08062 3.08649 0.98066 2.08486 -0.03121 -2.13704 0.32872 -1.79131 2.52636 -2.89462 1.26854 -0.69697 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00002 0.00002 0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00003 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 -0.00001 0.00000 -0.00000 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 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 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 0.00000 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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 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 -0.00001 0.00004 -0.00000 -0.00005 -0.00001 -0.00002 0.00000 0.00006 0.00005 0.00003 0.00001 0.00004 -0.00001 -0.00003 -0.00004 -0.00002 -0.00002 -0.00001 0.00002 -0.00002 -0.00002 -0.00001 -0.00003 -0.00000 -0.00004 0.00020 -0.00007 -0.00004 -0.00002 0.00002 -0.00018 0.00005 0.00018 -0.00002 0.00002 -0.00002 -0.00001 0.00003 0.00000 -0.00009 0.00003 -0.00001 0.00002 0.00003 0.00003 0.00002 0.00002 -0.00003 -0.00002 0.00000 -0.00003 0.00007 -0.00006 0.00002 -0.00012 0.00002 0.00001 0.00007 0.00001 0.00001 -0.00007 0.00004 0.00004 -0.00007 0.00002 0.00004 -0.00003 0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00005 -0.00054 0.00060 -0.00025 0.00019 0.00003 -0.00035 -0.00034 -0.00034 -0.00006 -0.00005 -0.00005 -0.00030 -0.00029 -0.00029 0.00029 0.00031 0.00026 0.00011 0.00013 0.00008 0.00026 0.00028 0.00022 0.00078 0.00063 0.00099 0.00084 0.00093 0.00078 0.00020 0.00011 0.00011 0.00034 0.00026 0.00025 -0.00082 -0.00163 -0.00159 -0.00096 -0.00177 -0.00173 0.00038 0.00036 0.00032 0.00043 0.00041 0.00037 0.00046 0.00043 0.00040 -0.00044 -0.00051 -0.00044 -0.00051 -0.00038 -0.00045 -0.00018 -0.00006 -0.00011 0.00001 0.00036 0.00038 0.00035 0.00029 0.00031 0.00028 0.00093 0.00192 0.00193 0.00081 0.00181 0.00181 -0.00001 0.00004 -0.00000 -0.00005 -0.00001 -0.00002 0.00000 0.00006 0.00005 0.00003 0.00001 0.00004 -0.00001 -0.00003 -0.00004 -0.00002 -0.00002 -0.00001 0.00002 -0.00002 -0.00002 -0.00001 -0.00003 -0.00000 -0.00004 0.00020 -0.00007 -0.00004 -0.00002 0.00002 -0.00018 0.00005 0.00018 -0.00002 0.00002 -0.00002 -0.00001 0.00003 0.00000 -0.00009 0.00003 -0.00001 0.00002 0.00003 0.00003 0.00002 0.00002 -0.00003 -0.00002 0.00000 -0.00003 0.00007 -0.00006 0.00002 -0.00012 0.00002 0.00001 0.00007 0.00001 0.00001 -0.00007 0.00004 0.00004 -0.00007 0.00002 0.00004 -0.00003 0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00005 -0.00054 0.00060 -0.00025 0.00019 0.00003 -0.00035 -0.00034 -0.00034 -0.00006 -0.00005 -0.00005 -0.00030 -0.00029 -0.00029 0.00029 0.00031 0.00026 0.00011 0.00013 0.00008 0.00026 0.00028 0.00022 0.00078 0.00063 0.00099 0.00084 0.00093 0.00078 0.00020 0.00011 0.00011 0.00034 0.00026 0.00025 -0.00082 -0.00163 -0.00159 -0.00096 -0.00177 -0.00173 0.00038 0.00036 0.00032 0.00043 0.00041 0.00037 0.00046 0.00043 0.00040 -0.00044 -0.00051 -0.00044 -0.00051 -0.00038 -0.00045 -0.00018 -0.00006 -0.00011 0.00001 0.00036 0.00038 0.00035 0.00029 0.00031 0.00028 0.00093 0.00192 0.00193 0.00081 0.00181 0.00181 2.87910 2.96167 2.77979 2.07662 2.06477 2.06507 2.06143 2.06121 2.06309 2.05967 2.76462 2.75729 2.90276 2.06281 2.09933 2.84985 2.07297 2.06459 2.52707 2.82293 2.82465 2.04910 2.06868 2.06012 2.06956 2.09561 2.08777 1.93865 2.03913 1.92693 1.84836 1.83882 1.85930 1.95529 1.95961 1.90364 1.89683 1.87392 1.87074 1.86740 1.93512 1.96552 1.89144 1.89145 1.91059 2.11101 2.12557 2.04455 1.99154 1.96999 1.76882 1.98752 1.85587 1.86754 1.94823 1.92553 1.87911 1.92762 1.93030 1.85000 2.08138 2.04763 2.15393 2.13738 2.11133 2.03153 1.93534 1.95185 1.92910 1.89358 1.86201 1.88899 2.04906 1.83168 1.86901 1.95255 1.98240 1.74975 -3.14152 1.00145 -1.06938 1.01926 -1.12096 3.09139 -1.10823 3.03474 0.96390 0.94859 -1.11067 3.02500 -3.10417 1.11976 -1.02776 -1.13812 3.08581 0.93829 -2.92829 0.28423 1.18586 -1.88481 -0.76587 2.44665 2.58858 0.28352 -1.70790 -0.62075 -2.92581 1.36595 3.11864 -0.98392 0.86526 0.04539 2.22602 -2.20798 0.84739 -1.30283 2.96906 -3.13920 0.99377 -1.01753 -1.08710 3.04587 1.03457 -0.50563 2.65875 1.64339 -1.47541 -2.59740 0.56699 -0.07066 -3.12673 3.04668 -0.00939 -1.08026 3.08687 0.98101 2.08515 -0.03090 -2.13677 0.32965 -1.78939 2.52829 -2.89381 1.27034 -0.69516 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000005 0.003222 0.000890 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.542704e-08 6-31G(d,p) (6D, 7F) 235 A 235 A 235 399 235 38 38 541.7469621727 27 27 27 1.00e+00 60 F 0.000000 1.523562 0.000000 1.567226 2.548523 0.000000 1.471000 2.551178 2.425749 0.000000 2.552978 3.902814 3.075904 1.462968 0.000000 3.830443 4.961316 4.573328 2.517060 1.536078 0.000000 4.381442 5.223744 5.128323 2.915979 2.518300 1.508085 0.000000 3.896112 4.440000 4.669945 2.524060 2.815333 2.456396 1.337253 0.000000 5.872537 6.694956 6.560013 4.406408 3.843894 2.563923 1.493840 2.493924 0.000000 2.560041 2.952646 3.477421 1.459077 2.493391 2.878676 2.483655 1.494751 3.879570 0.000000 2.182651 1.092634 3.515968 2.846476 4.173697 4.953126 5.156399 4.392903 6.569059 3.004315 0.000000 2.185801 1.092802 2.797304 2.891491 4.318642 5.338788 5.327999 4.335127 6.753305 2.875683 1.775653 0.000000 2.144145 1.090862 2.778964 3.458486 4.682092 5.848526 6.244743 5.513080 7.727242 4.026876 1.759359 1.757448 0.000000 2.155310 2.702667 1.090713 3.358522 4.048014 5.548639 6.166034 5.676644 7.615030 4.389855 3.720940 3.023317 2.483010 0.000000 2.206178 2.836400 1.091711 2.711215 3.479957 4.877096 5.135056 4.489971 6.514146 3.358750 3.840111 2.647762 3.194149 1.769759 0.000000 2.226636 3.506720 1.089917 2.693206 2.780839 4.309234 5.059415 4.863042 6.405396 3.914156 4.372202 3.832712 3.748786 1.768301 1.781242 0.000000 2.675120 4.142135 3.063431 2.138531 1.091610 2.215480 3.490073 3.886616 4.712520 3.430196 4.456003 4.748285 4.717363 3.861017 3.744386 2.549737 0.000000 3.016306 4.365338 3.018120 2.003507 1.110937 2.133947 2.737632 2.954256 3.924933 2.793881 4.826126 4.569426 5.125707 4.066689 3.164421 2.565623 1.770579 0.000000 4.037906 5.037100 5.045268 2.904875 2.175635 1.096979 2.152486 3.011406 3.032593 3.285757 4.823491 5.565938 5.880397 5.915200 5.491745 4.863108 2.549069 3.057597 0.000000 4.650639 5.907148 5.167205 3.418006 2.138140 1.092537 2.151107 3.306103 2.676642 3.877565 5.972192 6.293357 6.737200 6.138502 5.486266 4.691120 2.514342 2.416251 1.748586 0.000000 4.743056 5.059893 5.455371 3.474941 3.876673 3.459884 2.111004 1.084340 2.736223 2.202542 4.972802 4.761213 6.144253 6.437905 5.108808 5.731369 4.956898 3.887646 3.976468 4.215658 0.000000 6.305815 7.287879 6.777317 4.854421 4.043465 2.861514 2.143854 3.206522 1.094713 4.524077 7.288979 7.344074 8.283003 7.851523 6.715881 6.465294 4.821049 3.901833 3.515025 2.572265 3.485805 0.000000 6.403861 7.048953 7.089294 4.950667 4.635038 3.498913 2.152043 2.637838 1.090169 4.127163 6.892863 6.960302 8.119413 8.145675 6.903368 7.046643 5.592410 4.635331 3.949945 3.729088 2.422393 1.773134 0.000000 6.331620 7.136062 7.173887 4.912395 4.290062 2.814730 2.139721 3.218770 1.095187 4.483962 6.877552 7.316800 8.145237 8.189296 7.256146 7.006618 5.019603 4.586871 2.903369 2.855797 3.515486 1.756786 1.770571 0.000000 2.752588 2.668721 3.985491 2.048108 3.220054 3.471039 3.120115 2.167846 4.429889 1.108843 2.340609 2.683745 3.743256 4.727802 3.980762 4.575440 4.009072 3.754658 3.547684 4.548316 2.668334 5.233970 4.611556 4.844403 0.000000 2.740857 2.840016 3.314149 2.072437 3.232325 3.845168 3.348203 2.185364 4.646750 1.104838 3.128112 2.369973 3.858518 4.160524 2.881741 3.921438 4.118995 3.245176 4.357815 4.762740 2.512036 5.210132 4.735267 5.377699 1.698899 0.000000 1.098926 2.167099 2.139126 2.071417 2.685330 3.904367 4.766743 4.536457 6.216993 3.341711 2.553717 3.088935 2.456593 2.454422 3.061337 2.461813 2.398219 3.369092 3.899808 4.632051 5.479335 6.625967 6.877765 6.524222 3.415512 3.739559 0.000000 C10H17(1+) C1 1 C1 1 C1 1 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 0 120.107 AuxInfo=1/0/N: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/rA:27nC0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1439,-.2035,-.3363;-2.8868,1.098,-.6106;-2.7238,-.9282,.9265;-.693,-.1058,-.1144;.1492,-1.3021,-.1065;1.5768,-1.0678,-.6229;2.2094,.1405,.0207;1.4296,1.1475,.4282;3.6985,.1531,.1399;-.0463,1.1656,.1923;-2.4949,1.6163,-1.489;-2.8549,1.7809,.2419;-3.9367,.8748,-.8057;-3.7959,-1.0446,.7631;-2.5762,-.3241,1.8238;-2.2902,-1.9165,1.0787;-.3433,-2.1706,-.5479;.2393,-1.4987,.9831;1.5746,-.9632,-1.7148;2.1589,-1.9669,-.4077;1.8562,2.0353,.8818;4.0468,-.6738,.7671;4.0632,1.0878,.566;4.1635,.02,-.8427;-.3228,1.8373,-.6455;-.6194,1.6306,1.0144;-2.2862,-.9084,-1.1672; 2.9756505 0.7295205 0.6485433 1 -390.953500512 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=418457805. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 8.91D-15 1.19D-09 XBig12= 1.02D+02 4.20D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 8.91D-15 1.19D-09 XBig12= 6.31D+00 7.82D-01. 81 vectors produced by pass 2 Test12= 8.91D-15 1.19D-09 XBig12= 4.27D-02 4.21D-02. 81 vectors produced by pass 3 Test12= 8.91D-15 1.19D-09 XBig12= 1.10D-04 1.62D-03. 81 vectors produced by pass 4 Test12= 8.91D-15 1.19D-09 XBig12= 1.52D-07 3.86D-05. 45 vectors produced by pass 5 Test12= 8.91D-15 1.19D-09 XBig12= 1.25D-10 1.08D-06. 4 vectors produced by pass 6 Test12= 8.91D-15 1.19D-09 XBig12= 1.23D-13 3.58D-08. 1 vectors produced by pass 7 Test12= 8.91D-15 1.19D-09 XBig12= 1.47D-16 1.35D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 455 with 84 vectors. Isotropic polarizability for W= 0.000000 104.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT1414.200S Wed Jan 7 16:18:24 2026 -10.53356 -10.44687 -10.44277 -10.44034 -10.41356 -10.41180 -10.40790 -10.39426 -10.39265 -10.36338 -1.08277 -1.00569 -0.95734 -0.94671 -0.87473 -0.85684 -0.82409 -0.80285 -0.74541 -0.68538 -0.67160 -0.65736 -0.64182 -0.61696 -0.60948 -0.59179 -0.58173 -0.57793 -0.57042 -0.55654 -0.54015 -0.53549 -0.52966 -0.52178 -0.51353 -0.50428 -0.48705 -0.39868 -0.27943 -0.12113 -0.07241 -0.03939 -0.02337 -0.01850 -0.01561 -0.00262 0.01402 0.01671 0.01941 0.02705 0.03491 0.03777 0.04438 0.04839 0.05809 0.06817 0.07515 0.08045 0.08898 0.10040 0.10628 0.12000 0.13833 0.15434 0.18227 0.22127 0.31118 0.33385 0.35724 0.36165 0.36849 0.38193 0.39838 0.41315 0.42288 0.43123 0.44069 0.47271 0.47704 0.48778 0.50667 0.52895 0.53702 0.53947 0.56099 0.57982 0.58633 0.59773 0.61636 0.63529 0.65690 0.68348 0.68513 0.69222 0.70506 0.71279 0.72003 0.73537 0.73956 0.75802 0.76031 0.76698 0.76982 0.77929 0.78525 0.79172 0.80040 0.80961 0.83002 0.84340 0.85430 0.86755 0.89216 0.91869 0.97590 1.02846 1.04452 1.09750 1.11698 1.14481 1.17102 1.21271 1.25545 1.28925 1.34190 1.35155 1.38061 1.38939 1.47261 1.48053 1.52285 1.53232 1.54972 1.58859 1.60251 1.62352 1.64694 1.65039 1.66214 1.67662 1.70577 1.71689 1.72337 1.75235 1.77656 1.78958 1.80488 1.85270 1.86419 1.88858 1.90394 1.91510 1.92487 1.93539 1.93750 1.94831 1.95436 1.97832 1.98068 1.98363 1.99088 2.00037 2.01069 2.03096 2.05424 2.07978 2.08638 2.12011 2.13206 2.16101 2.18905 2.20005 2.21123 2.23220 2.25039 2.27112 2.29310 2.32386 2.33509 2.37609 2.40076 2.41217 2.43437 2.45903 2.48733 2.49092 2.51559 2.54142 2.55410 2.56433 2.57954 2.59395 2.61988 2.62211 2.63361 2.66637 2.69499 2.70226 2.72900 2.74096 2.75287 2.76482 2.77243 2.78302 2.82815 2.84434 2.89696 3.02772 3.05697 3.09584 3.10671 3.11760 3.14783 3.18113 3.19697 3.27164 3.29150 3.30385 3.33494 3.34026 3.35307 3.36652 3.37375 3.38479 3.43731 4.03557 4.08247 4.20344 4.27186 4.33996 4.37631 4.44539 4.45852 4.53928 4.66024 1-A. 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 C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.237156 -0.412402 -0.407144 0.271837 -0.349316 -0.311574 0.103198 -0.152226 -0.447471 -0.365746 0.171595 0.164344 0.190986 0.207634 0.177144 0.178390 0.202681 0.241385 0.193319 0.194468 0.169246 0.172809 0.171178 0.175768 0.244428 0.236770 0.215853 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 C C C C C C C C C C -0.021303 0.114524 0.156025 0.271837 0.094750 0.076213 0.103198 0.017020 0.072284 0.115453 1.00000 136.384 -2.749 99.347 -1.782 4.212 76.677 163.231 -8.693 149.922 -4.015 9.628 115.946 -6.8495 -4.6062 0.0003 0.0004 0.0004 7.3949 36.0369 54.5087 140.7843 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 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