Gaussian 16 GINC-LOCALHOST WILLIAM ts1-c3 cation [4+5] mpw ES64L-G16RevA.03 24-Mar-2026 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 30 30 (6D, 7F) 6-31G(d) RM062X 6-31G(d) FOpt # opt freq 6-31g(d) nosymm m062x int=ultrafine scf=tight 184.9383 1 1 AuxInfo=1/0/N:1;2;6;10;11;12;13;15;17;19;21;23;25;27;29;3;4;5;7;8;9;14;16;18;20;22;24;26;28;30/rA:30nC0C0H0H0H0C0H0H0H0B0B0B0B0H0B0H0B0H0N0H0N0H0N0H0N0H0N0H0N0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2536,-.2387,-.7922;-.108,.0029,-2.1909;-.8601,-.7017,-2.617;.9112,-.2054,-2.7112;-.3224,1.0793,-2.3928;-.6889,.3985,2.0098;-1.4032,.6698,2.8043;.2262,.9602,2.2387;-.4964,-.6766,2.1162;.1221,-1.6931,-.1575;1.3397,.7569,-.1477;-1.4198,.8758,.6831;-.0454,2.9301,.0394;.0251,4.0987,-.2064;2.5938,-1.4555,.2084;3.6288,-1.9651,.4995;-2.375,-1.4963,-.0192;-3.4337,-2.0337,-.1039;2.5312,-.0296,.0251;3.4022,.4751,.1817;1.1876,2.1384,.0088;2.0453,2.6816,.1394;-1.3096,2.2994,.2763;-2.1519,2.8419,.015;-2.2545,-.0345,-.0804;-2.9287,.4168,-.7395;-1.17,-2.2752,.0403;-1.2498,-3.2667,.254;1.3988,-2.2527,.0948;1.476,-3.2347,.3637; /home/william/g16/g16 Output=/home/william/Working/P16_SigmaAllyl/m062x/BOCH2/BNB/tsDyo_sA_CH3_BNHB_3_c2v_friP_tight_c.log chk=tsDyo_sA_CH3_BNHB_3_c2v_friP_tight_c.chk # opt freq 6-31g(d) nosymm m062x int=ultrafine scf=tight 1/18=20,19=15,26=4,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-55,75=-5/1,2,3 4//1 5/5=2,32=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/18=20,19=15,26=4/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-55,75=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,32=2,38=5/2 7/30=1/1,2,3,16 1/18=20,19=15,26=4/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 ts1-c3 cation [4+5] mpw 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 1 1 1 2 2 2 6 6 6 6 10 10 11 11 12 12 13 13 13 15 15 15 17 17 17 19 21 23 25 27 29 2 10 11 3 4 5 7 8 9 12 27 29 19 21 23 25 14 21 23 16 19 29 18 25 27 20 22 24 26 28 30 1.4647 1.5924 1.6081 1.1152 1.1631 1.116 1.1023 1.0979 1.0973 1.5881 1.4309 1.4166 1.438 1.3987 1.4846 1.452 1.1962 1.4657 1.4325 1.1898 1.439 1.441 1.1903 1.468 1.4361 1.0188 1.0235 1.0354 1.0453 1.0174 1.0211 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 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 10 1 1 1 3 3 4 7 7 7 8 8 9 1 1 27 1 1 19 6 6 23 14 14 21 16 16 19 18 18 25 11 11 15 11 11 13 12 12 13 12 12 17 10 10 17 10 10 15 1 1 1 2 2 2 2 2 2 6 6 6 6 6 6 10 10 10 11 11 11 12 12 12 13 13 13 15 15 15 17 17 17 19 19 19 21 21 21 23 23 23 25 25 25 27 27 27 29 29 29 10 11 11 3 4 5 4 5 5 8 9 12 9 12 12 27 29 29 19 21 21 23 25 25 21 23 23 19 29 29 25 27 27 15 20 20 13 22 22 13 24 24 17 26 26 17 28 28 15 30 30 120.723 116.5724 117.4829 115.2908 100.4469 112.2871 107.8725 114.2476 105.0767 105.301 106.5515 103.2934 109.5573 113.8293 117.1476 120.0799 110.936 128.9454 105.6154 125.6545 128.0847 118.8777 121.0229 119.9827 118.2844 121.0713 120.532 119.5674 120.2477 120.1342 121.3082 120.2862 118.2276 126.3909 117.1275 115.7228 128.858 116.5746 114.555 122.2102 120.7394 116.4537 130.5056 115.5746 113.7812 122.0959 119.7543 118.131 122.8848 119.6614 116.6558 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 D68 10 10 10 11 11 11 2 2 11 11 2 2 10 10 7 7 8 8 9 9 1 1 29 29 1 1 27 27 1 1 21 21 1 1 19 19 6 6 25 25 6 6 23 23 14 14 23 23 14 14 21 21 16 16 29 29 16 16 19 19 18 18 27 27 18 18 25 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 6 6 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 2 2 2 2 2 2 10 10 10 10 11 11 11 11 12 12 12 12 12 12 27 27 27 27 29 29 29 29 19 19 19 19 21 21 21 21 23 23 23 23 25 25 25 25 21 21 21 21 23 23 23 23 19 19 19 19 29 29 29 29 25 25 25 25 27 27 27 27 3 4 5 3 4 5 27 29 27 29 19 21 19 21 23 25 23 25 23 25 17 28 17 28 15 30 15 30 15 20 15 20 13 22 13 22 13 24 13 24 17 26 17 26 11 22 11 22 12 24 12 24 11 20 11 20 10 30 10 30 12 26 12 26 10 28 10 28 25.9855 -89.6266 159.1858 179.8138 64.2017 -46.986 -67.8929 110.0404 138.5083 -43.5584 -109.6088 61.7773 45.0891 -143.5247 83.1628 -92.9082 -30.4638 153.4651 -160.0863 23.8427 -14.7361 166.8709 167.746 -10.6469 20.1363 -170.4427 -162.1633 7.2577 -26.6882 163.7656 162.2063 -7.3399 20.9063 -160.4551 -169.6536 8.9851 57.9605 -131.2122 -125.9266 44.9007 -14.3985 160.9983 169.5735 -15.0297 -158.5511 22.7874 17.6391 -161.0224 -175.3088 13.4942 8.6083 -162.5887 -171.0376 -1.3633 6.3783 176.0525 175.5336 5.8163 -1.8645 -171.5818 139.5435 -35.9192 -45.2934 139.2439 165.7467 -15.8354 -9.4677 168.9503 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|estimate D2E/DX2 30 1.00e+00 60 F Berny optimization. local minimum Step number 37 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00193 0.00407 0.00517 0.00938 0.01224 0.01278 0.01357 0.01511 0.01537 0.01709 0.01723 0.01747 0.01790 0.01876 0.01902 0.02044 0.02161 0.02450 0.02849 0.05048 0.05694 0.06530 0.06681 0.07407 0.07569 0.08135 0.08978 0.11684 0.12456 0.14514 0.15234 0.15422 0.15618 0.15786 0.15844 0.15926 0.15959 0.16012 0.16033 0.16058 0.16099 0.16224 0.16299 0.17093 0.20484 0.21503 0.22357 0.22659 0.23082 0.23380 0.24164 0.24587 0.24979 0.25300 0.25422 0.25545 0.27884 0.28719 0.30465 0.31327 0.32013 0.33178 0.33441 0.33850 0.33958 0.35088 0.36526 0.37523 0.37746 0.38071 0.38523 0.39572 0.40546 0.41298 0.42645 0.43232 0.43903 0.44342 0.44632 0.44773 0.44956 0.49339 0.75884 1.25732 -9.43116888e-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 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 D68 2.93830 2.98775 3.00408 2.07396 2.06357 2.07210 2.07218 2.06491 2.07511 2.96187 2.74534 2.65510 2.70269 2.70986 2.63865 2.96487 2.24629 2.67637 2.75906 2.24469 2.71746 2.73313 2.23350 2.93034 2.63340 1.91741 1.91958 1.92242 1.94610 1.91464 1.91446 1.86213 1.80699 1.96857 1.93872 1.93193 1.93652 1.87734 1.89764 1.87958 1.87943 1.84939 1.95451 1.87073 1.95474 1.94935 1.88311 2.09949 2.30023 1.97109 2.16219 2.14170 2.15619 2.04917 2.07332 2.08946 2.04119 2.14907 2.10081 2.09754 2.08425 2.11660 2.25281 1.91375 2.20277 2.06338 2.00689 2.22273 2.03978 1.98087 2.41789 1.93724 1.92541 1.94733 1.77163 1.90006 1.93420 2.20269 2.14554 2.09969 2.12811 2.05137 0.99112 -1.09325 3.10417 3.07187 0.98749 -1.09827 -1.66372 1.45256 2.64697 -0.51993 -1.46097 1.54636 0.54501 -2.73083 2.01355 -1.02466 -0.09990 -3.13811 -2.19848 1.04650 -0.10899 2.99162 3.06191 -0.12066 0.23767 -3.00249 -2.93623 0.10680 -0.35358 2.94878 2.92046 -0.06037 0.74189 -2.72053 -2.54674 0.27403 2.93094 -0.12104 -0.31538 2.91582 -0.27435 1.74685 2.96555 -1.29643 2.95141 0.12158 -0.09804 -2.92787 2.98808 -0.24273 -0.24328 2.80910 -3.04825 -0.06290 0.05680 3.04215 3.12255 0.07528 0.01743 -3.02985 1.11693 -0.82408 -2.02995 2.31223 3.02382 -0.07837 -0.11195 3.06904 -0.00002 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00002 -0.00002 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00002 0.00000 -0.00001 -0.00002 -0.00001 0.00001 -0.00000 -0.00001 0.00002 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00000 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-0.00007 0.00006 0.00004 0.00013 0.00011 -0.00019 -0.00019 -0.00029 -0.00029 0.00058 0.00060 0.00027 0.00029 0.00057 0.00059 -0.00035 0.00001 -0.00034 0.00003 0.00011 0.00005 0.00009 0.00003 0.00020 0.00005 0.00020 0.00004 -0.00066 -0.00027 -0.00066 -0.00027 -0.00062 -0.00026 -0.00064 -0.00028 0.00026 0.00008 0.00029 0.00010 0.00042 0.00003 0.00056 0.00016 0.00054 0.00019 0.00041 0.00005 -0.00024 -0.00009 0.00001 0.00016 0.00008 0.00014 -0.00017 -0.00011 -0.00086 -0.00069 -0.00086 -0.00069 0.00048 0.00013 0.00048 0.00013 2.93826 2.98772 3.00410 2.07394 2.06355 2.07209 2.07214 2.06491 2.07516 2.96185 2.74535 2.65509 2.70273 2.70979 2.63868 2.96469 2.24629 2.67643 2.75903 2.24469 2.71744 2.73314 2.23350 2.93045 2.63335 1.91741 1.91958 1.92241 1.94610 1.91464 1.91445 1.86206 1.80698 1.96856 1.93873 1.93192 1.93654 1.87733 1.89766 1.87955 1.87950 1.84938 1.95483 1.87068 1.95473 1.94903 1.88311 2.09962 2.30011 1.97108 2.16223 2.14167 2.15617 2.04921 2.07329 2.08941 2.04114 2.14917 2.10083 2.09756 2.08423 2.11650 2.25292 1.91375 2.20288 2.06332 2.00687 2.22280 2.03986 1.98082 2.41785 1.93735 1.92532 1.94760 1.77145 1.89989 1.93423 2.20263 2.14558 2.09962 2.12812 2.05142 0.99106 -1.09331 3.10415 3.07175 0.98738 -1.09834 -1.66366 1.45261 2.64710 -0.51982 -1.46116 1.54617 0.54473 -2.73113 2.01412 -1.02406 -0.09963 -3.13781 -2.19792 1.04708 -0.10935 2.99163 3.06158 -0.12064 0.23778 -3.00244 -2.93614 0.10682 -0.35338 2.94882 2.92066 -0.06032 0.74123 -2.72080 -2.54740 0.27376 2.93032 -0.12130 -0.31602 2.91554 -0.27409 1.74694 2.96584 -1.29633 2.95183 0.12160 -0.09748 -2.92771 2.98862 -0.24254 -0.24288 2.80915 -3.04849 -0.06299 0.05681 3.04231 3.12263 0.07542 0.01726 -3.02995 1.11606 -0.82476 -2.03081 2.31155 3.02430 -0.07824 -0.11147 3.06917 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000008 0.001739 0.000516 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.620437e-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 R28 R29 R30 R31 1 1 1 2 2 2 6 6 6 6 10 10 11 11 12 12 13 13 13 15 15 15 17 17 17 19 21 23 25 27 29 2 10 11 3 4 5 7 8 9 12 27 29 19 21 23 25 14 21 23 16 19 29 18 25 27 20 22 24 26 28 30 1.5549 1.5811 1.5897 1.0975 1.092 1.0965 1.0966 1.0927 1.0981 1.5674 1.4528 1.405 1.4302 1.434 1.3963 1.5689 1.1887 1.4163 1.46 1.1878 1.438 1.4463 1.1819 1.5507 1.3935 1.0147 1.0158 1.0173 1.0298 1.0132 1.0131 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 1 1 1 3 3 4 7 7 7 8 8 9 1 1 27 1 1 19 6 6 23 14 14 21 16 16 19 18 18 25 11 11 15 11 11 13 12 12 13 12 12 17 10 10 17 10 10 15 1 1 1 2 2 2 2 2 2 6 6 6 6 6 6 10 10 10 11 11 11 12 12 12 13 13 13 15 15 15 17 17 17 19 19 19 21 21 21 23 23 23 25 25 25 27 27 27 29 29 29 10 11 11 3 4 5 4 5 5 8 9 12 9 12 12 27 29 29 19 21 21 23 25 25 21 23 23 19 29 29 25 27 27 15 20 20 13 22 22 13 24 24 17 26 26 17 28 28 15 30 30 106.6925 103.5329 112.7906 111.0803 110.6912 110.9546 107.5637 108.7265 107.6923 107.6836 105.962 111.9851 107.1849 111.9985 111.6897 107.8943 120.2922 131.7933 112.9354 123.8844 122.7105 123.5403 117.4088 118.7922 119.7173 116.9514 123.1328 120.3678 120.18 119.4189 121.2724 129.0767 109.65 126.2097 118.2232 114.9862 127.3528 116.8708 113.4956 138.5348 110.9957 110.3179 111.5738 101.5071 108.8655 110.8213 126.2049 122.9306 120.3034 121.9316 117.5351 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 11 11 11 2 2 11 11 2 2 10 10 7 7 8 8 9 9 1 1 29 29 1 1 27 27 1 1 21 21 1 1 19 19 6 6 25 25 6 6 23 23 14 14 23 23 14 14 21 21 16 16 29 29 16 16 19 19 18 18 27 27 18 18 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 6 6 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 2 2 2 2 2 2 10 10 10 10 11 11 11 11 12 12 12 12 12 12 27 27 27 27 29 29 29 29 19 19 19 19 21 21 21 21 23 23 23 23 25 25 25 25 21 21 21 21 23 23 23 23 19 19 19 19 29 29 29 29 25 25 25 25 27 27 27 3 4 5 3 4 5 27 29 27 29 19 21 19 21 23 25 23 25 23 25 17 28 17 28 15 30 15 30 15 20 15 20 13 22 13 22 13 24 13 24 17 26 17 26 11 22 11 22 12 24 12 24 11 20 11 20 10 30 10 30 12 26 12 26 10 28 10 56.7872 -62.6388 177.8559 176.0049 56.5789 -62.9264 -95.3241 83.2258 151.6603 -29.7898 -83.7077 88.6 31.227 -156.4653 115.3678 -58.7087 -5.7239 -179.8003 -125.9638 59.9598 -6.2449 171.4071 175.4346 -6.9134 13.6174 -172.0298 -168.2337 6.1191 -20.2589 168.9524 167.3299 -3.4588 42.5072 -155.8747 -145.9172 15.7009 167.9305 -6.9351 -18.0702 167.0642 -15.7193 100.0873 169.9135 -74.2799 169.1035 6.9658 -5.6171 -167.7548 171.2042 -13.9073 -13.9391 160.9494 -174.652 -3.6041 3.2545 174.3024 178.909 4.3131 0.9985 -173.5974 63.9951 -47.216 -116.3076 132.4813 173.2523 -4.4905 -6.4145 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 184.9383 AuxInfo=1/0/N:1;2;6;10;11;12;13;15;17;19;21;23;25;27;29;3;4;5;7;8;9;14;16;18;20;22;24;26;28;30/rA:30nC0C0H0H0H0C0H0H0H0B0B0B0B0H0B0H0B0H0N0H0N0H0N0H0N0H0N0H0N0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2536,-.2387,-.7922;-.108,.0028,-2.1909;-.8601,-.7017,-2.617;.9112,-.2054,-2.7112;-.3224,1.0793,-2.3928;-.6889,.3985,2.0098;-1.4032,.6698,2.8043;.2262,.9602,2.2387;-.4964,-.6766,2.1162;.1221,-1.6932,-.1574;1.3397,.7569,-.1477;-1.4198,.8758,.6831;-.0454,2.9301,.0394;.0251,4.0987,-.2064;2.5938,-1.4555,.2084;3.6288,-1.9651,.4995;-2.375,-1.4963,-.0192;-3.4337,-2.0337,-.1039;2.5312,-.0296,.0251;3.4022,.4751,.1818;1.1876,2.1384,.0088;2.0453,2.6816,.1394;-1.3096,2.2994,.2763;-2.1519,2.8419,.015;-2.2545,-.0345,-.0804;-2.9287,.4168,-.7395;-1.17,-2.2752,.0403;-1.2498,-3.2667,.254;1.3988,-2.2527,.0948;1.476,-3.2347,.3637; 0.000000 1.464728 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1.013089 0.000000 0.8365901 0.6380092 0.4373647 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 6 6 1 1 1 6 1 1 1 5 5 5 5 1 5 1 5 1 7 1 7 1 7 1 7 1 7 1 7 1 -0.008783110 0.003946363 0.001288369 0.015713015 -0.002905040 -0.018225041 0.010452958 0.011343058 0.005198402 -0.024576500 0.004843677 0.009991828 0.001846602 -0.013980975 0.000490364 0.000708866 0.000852988 0.001442878 0.001062247 -0.001183980 -0.000564887 -0.003182838 -0.002196370 -0.000969022 -0.000784358 0.003458975 0.000091664 -0.004968112 -0.002876170 0.000127577 0.001900128 -0.010145797 -0.001694394 -0.006474529 0.009286246 -0.000899332 -0.006439597 0.000150424 -0.002135185 -0.000466328 -0.002889849 0.002345186 0.005162688 -0.000935699 0.001010255 -0.001455893 0.000258327 -0.000338478 0.002191809 0.000216873 -0.001290860 0.000399437 0.001545296 0.000567613 -0.000417869 0.005667886 -0.000027295 -0.001566285 -0.002113395 -0.000210996 -0.000068095 0.011115220 0.001947974 -0.005563088 -0.003046982 -0.000797377 -0.000091779 -0.006397161 -0.004018241 0.014067897 -0.009516970 0.003753274 -0.001118568 0.006231368 -0.009676501 0.012634701 -0.007696530 0.013456533 0.000681330 0.006245680 -0.000442654 0.000004923 0.002095130 -0.000652695 -0.000670169 -0.006685566 0.001702097 -0.000199481 0.005312974 -0.001471058 0.024576500 0.006239070 7 -600.983635198 PT19456.900S 2026-03-24T15:47:29.000 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 C C H H H C H H H B B B B H B H B H N H N H N H N H N H N H -0.032977 -0.564577 0.234175 0.254656 0.247879 -0.675871 0.218682 0.202376 0.188524 0.529234 0.518309 0.516039 0.350783 0.022887 0.360723 0.037959 0.379973 0.043570 -0.679719 0.371036 -0.657519 0.363478 -0.699075 0.361301 -0.683290 0.361974 -0.653991 0.370796 -0.659746 0.372411 1.00000 -14.87355 -10.70503 -10.68884 -10.65529 -7.23500 -7.23431 -7.20348 -7.20116 -7.19546 -7.18565 -1.21343 -1.13117 -1.12727 -1.10980 -1.09411 -1.06811 -0.98937 -0.92689 -0.86321 -0.80631 -0.76627 -0.76261 -0.75082 -0.74694 -0.73717 -0.70848 -0.68265 -0.67670 -0.66202 -0.65161 -0.64468 -0.62555 -0.61167 -0.60612 -0.60007 -0.58211 -0.57746 -0.56228 -0.54967 -0.54487 -0.53636 -0.52726 -0.52121 -0.51395 -0.50238 -0.47623 -0.45341 -0.13479 -0.11737 -0.08484 -0.04711 -0.03952 -0.01388 -0.01118 -0.00002 0.00758 0.01444 0.02695 0.03054 0.03385 0.05293 0.05587 0.06913 0.07821 0.09045 0.09361 0.09793 0.10506 0.11031 0.12436 0.13248 0.14134 0.15618 0.16701 0.17560 0.18418 0.19775 0.20910 0.21022 0.21372 0.23300 0.24654 0.26597 0.31186 0.33326 0.34735 0.35277 0.36431 0.36924 0.37412 0.39040 0.39523 0.39924 0.40699 0.41832 0.43755 0.44217 0.45101 0.45814 0.48483 0.50369 0.51051 0.52996 0.54388 0.54836 0.58041 0.58720 0.61005 0.62442 0.63555 0.65940 0.65977 0.67200 0.69631 0.71527 0.72963 0.74384 0.75263 0.75887 0.77611 0.78980 0.79547 0.80145 0.81207 0.81602 0.81849 0.82876 0.83321 0.83526 0.84072 0.84756 0.85534 0.86905 0.88555 0.88691 0.89453 0.90560 0.91916 0.93200 0.94100 0.95660 0.98458 0.99528 1.01283 1.03343 1.04694 1.08706 1.09184 1.10764 1.11485 1.12696 1.13608 1.15824 1.17669 1.17814 1.19726 1.20821 1.23281 1.23796 1.26738 1.28239 1.28399 1.29728 1.32859 1.33717 1.34930 1.37593 1.42499 1.43603 1.45040 1.46382 1.52424 1.54216 1.58250 1.60301 1.60695 1.62180 1.64582 1.64970 1.68334 1.68782 1.70048 1.72116 1.75339 1.76191 1.78135 1.80626 1.81816 1.82089 1.86207 1.87515 1.88824 1.89831 1.91020 1.92031 1.95568 1.96217 1.98737 2.00185 2.01638 2.02933 2.05353 2.07903 2.09965 2.12148 2.16024 2.18723 2.20140 2.21824 2.24403 2.25916 2.26981 2.28559 2.29900 2.30991 2.34003 2.37049 2.38118 2.40632 2.43001 2.44271 2.46571 2.48173 2.50799 2.54177 2.55041 2.60061 2.61060 2.61859 2.68593 2.74555 2.78929 2.84329 2.94633 2.99699 3.40748 3.43686 3.45629 3.52718 3.59844 3.69445 3.89823 3.93331 3.96411 4.02389 4.16542 4.18863 4.21195 4.25808 4.58272 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 C C H H H C H H H B B B B H B H B H N H N H N H N H N H N H -0.069442 -0.567315 0.192809 0.226209 0.201461 -0.667165 0.209658 0.204898 0.204758 0.542537 0.534014 0.539202 0.338254 0.025628 0.355335 0.030670 0.365963 0.078261 -0.670043 0.357668 -0.651943 0.360874 -0.633037 0.374517 -0.735596 0.407490 -0.640970 0.377861 -0.657242 0.364684 1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1252 -0.7130 0.2674 1.3586 -65.0854 -60.2260 -77.5742 0.8613 -5.9682 0.9289 2.5431 7.4025 -9.9457 0.8613 -5.9682 0.9289 -9.8731 -38.6470 8.6175 -0.0439 12.7597 -3.3168 -19.9389 9.3807 19.4793 -10.4249 -1338.5657 -1201.9739 -678.4617 119.3403 222.5708 65.6108 -111.3924 244.3773 -83.0429 -420.8152 -345.4485 -333.8157 -47.6852 52.5400 14.8433 0 -600.9836352 6.206E-9 1.292E-5 1.8907603,5.5036042,-7.3943645,0.6403314,-4.43721,0.6906017 C01 [X(C3H15B6N6)] -0.6473095 -0.2857479 0.1459008 0.000012975 -0.000003449 0.000002050 -0.000007287 -0.000015064 0.000013913 0.000008544 0.000006378 0.000000795 -0.000008803 0.000006704 0.000006880 0.000004673 -0.000007793 -0.000001857 -0.000033266 0.000029269 -0.000018382 0.000004433 -0.000008205 0.000009990 0.000007204 -0.000001482 -0.000001024 0.000010016 -0.000006296 -0.000002278 -0.000009764 0.000006530 -0.000006684 -0.000034458 0.000028397 0.000002035 0.000024639 -0.000010233 -0.000026746 0.000007787 -0.000004915 -0.000015533 -0.000006739 -0.000000012 -0.000001581 0.000004058 0.000000772 0.000012412 0.000000609 0.000001218 -0.000002287 0.000003977 -0.000024515 -0.000016400 0.000000896 0.000011444 0.000003962 -0.000000054 -0.000010735 -0.000006181 0.000002091 -0.000003276 0.000002028 0.000030833 -0.000002650 -0.000002679 -0.000003502 0.000000362 0.000004235 -0.000032777 -0.000011534 0.000032465 0.000004453 0.000003581 -0.000013469 0.000005183 0.000024316 0.000033577 0.000004840 -0.000005670 0.000002344 -0.000008148 0.000008509 -0.000013730 0.000007394 -0.000000589 -0.000003830 0.000000809 -0.000013692 0.000008419 -0.000000616 0.000002628 -0.000002446 184.9383 AuxInfo=1/0/N:1;2;6;10;11;12;13;15;17;19;21;23;25;27;29;3;4;5;7;8;9;14;16;18;20;22;24;26;28;30/rA:30nC0C0H0H0H0C0H0H0H0B0B0B0B0H0B0H0B0H0N0H0N0H0N0H0N0H0N0H0N0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1318,-.288,-.6734;-.096,-.4047,-2.2071;-.899,-1.1177,-2.4338;.8089,-.758,-2.7058;-.3567,.5684,-2.64;-2.4103,.6782,2.2562;-3.4276,.521,1.8785;-2.4568,1.4572,3.0212;-2.1278,-.2554,2.7607;.4438,-1.7463,-.1484;1.3803,.689,-.5561;-1.4077,1.0423,1.1078;.3433,2.875,.264;.4937,4.0487,.3776;2.8629,-1.3952,-.5237;3.9652,-1.8346,-.5771;-1.8235,-1.3774,.3156;-2.9759,-1.5232,.5338;2.6324,.0131,-.7007;3.4707,.5742,-.8104;1.2741,2.1174,-.488;2.0834,2.6528,-.7884;-.7539,2.2727,1.0157;-1.1009,2.9232,1.7166;-1.2452,.0107,-.0631;-1.8393,.4314,-.7915;-.7994,-2.3223,.3346;-.943,-3.2845,.6175;1.7458,-2.2672,-.2347;1.9512,-3.2351,-.0175; Gaussian 16 GINC-LOCALHOST WILLIAM ts1-c3 cation [4+5] mpw ES64L-G16RevA.03 RM062X 6-31G(d) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/6-31G(d)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 0 0 0 184.9383 AuxInfo=1/0/N:1;2;6;10;11;12;13;15;17;19;21;23;25;27;29;3;4;5;7;8;9;14;16;18;20;22;24;26;28;30/rA:30nC0C0H0H0H0C0H0H0H0B0B0B0B0H0B0H0B0H0N0H0N0H0N0H0N0H0N0H0N0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1318,-.288,-.6734;-.096,-.4047,-2.2071;-.899,-1.1177,-2.4338;.8089,-.758,-2.7058;-.3567,.5684,-2.64;-2.4103,.6782,2.2563;-3.4276,.521,1.8785;-2.4568,1.4572,3.0212;-2.1278,-.2554,2.7607;.4438,-1.7463,-.1484;1.3803,.689,-.5561;-1.4077,1.0423,1.1078;.3433,2.875,.264;.4937,4.0487,.3776;2.8629,-1.3952,-.5237;3.9652,-1.8346,-.5771;-1.8235,-1.3774,.3156;-2.9759,-1.5232,.5338;2.6324,.0131,-.7007;3.4707,.5742,-.8104;1.2741,2.1174,-.488;2.0834,2.6528,-.7884;-.7539,2.2727,1.0157;-1.1009,2.9232,1.7166;-1.2452,.0107,-.0631;-1.8393,.4314,-.7915;-.7994,-2.3223,.3346;-.943,-3.2845,.6175;1.7458,-2.2672,-.2347;1.9512,-3.2351,-.0175; ts1-c3 cation [4+5] mpw 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 1 1 1 2 2 2 6 6 6 6 10 10 11 11 12 12 13 13 13 15 15 15 17 17 17 19 21 23 25 27 29 2 10 11 3 4 5 7 8 9 12 27 29 19 21 23 25 14 21 23 16 19 29 18 25 27 20 22 24 26 28 30 1.5549 1.5811 1.5897 1.0975 1.092 1.0965 1.0966 1.0927 1.0981 1.5674 1.4528 1.405 1.4302 1.434 1.3963 1.5689 1.1887 1.4163 1.46 1.1878 1.438 1.4463 1.1819 1.5507 1.3935 1.0147 1.0158 1.0173 1.0298 1.0132 1.0131 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 10 1 1 1 3 3 4 7 7 7 8 8 9 1 1 27 1 1 19 6 6 23 14 14 21 16 16 19 18 18 25 11 11 15 11 11 13 12 12 13 12 12 17 10 10 17 10 10 15 1 1 1 2 2 2 2 2 2 6 6 6 6 6 6 10 10 10 11 11 11 12 12 12 13 13 13 15 15 15 17 17 17 19 19 19 21 21 21 23 23 23 25 25 25 27 27 27 29 29 29 10 11 11 3 4 5 4 5 5 8 9 12 9 12 12 27 29 29 19 21 21 23 25 25 21 23 23 19 29 29 25 27 27 15 20 20 13 22 22 13 24 24 17 26 26 17 28 28 15 30 30 106.6925 103.5329 112.7906 111.0803 110.6912 110.9546 107.5637 108.7265 107.6923 107.6836 105.962 111.9851 107.1849 111.9985 111.6897 107.8943 120.2922 131.7933 112.9354 123.8844 122.7105 123.5403 117.4088 118.7922 119.7173 116.9514 123.1328 120.3678 120.18 119.4189 121.2724 129.0767 109.65 126.2097 118.2232 114.9862 127.3528 116.8708 113.4956 138.5348 110.9957 110.3179 111.5738 101.5071 108.8655 110.8213 126.2049 122.9306 120.3034 121.9316 117.5351 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 10 10 10 11 11 11 2 2 11 11 2 2 10 10 7 7 8 8 9 9 1 1 29 29 1 1 27 27 1 1 21 21 1 1 19 19 6 6 25 25 6 6 23 23 14 14 23 23 14 14 21 21 16 16 29 29 16 16 19 19 18 18 27 27 18 18 25 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 6 6 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 2 2 2 2 2 2 10 10 10 10 11 11 11 11 12 12 12 12 12 12 27 27 27 27 29 29 29 29 19 19 19 19 21 21 21 21 23 23 23 23 25 25 25 25 21 21 21 21 23 23 23 23 19 19 19 19 29 29 29 29 25 25 25 25 27 27 27 27 3 4 5 3 4 5 27 29 27 29 19 21 19 21 23 25 23 25 23 25 17 28 17 28 15 30 15 30 15 20 15 20 13 22 13 22 13 24 13 24 17 26 17 26 11 22 11 22 12 24 12 24 11 20 11 20 10 30 10 30 12 26 12 26 10 28 10 28 56.7872 -62.6388 177.8559 176.0049 56.5789 -62.9264 -95.3241 83.2258 151.6603 -29.7898 -83.7077 88.6 31.227 -156.4653 115.3678 -58.7087 -5.7239 -179.8003 -125.9638 59.9598 -6.2449 171.4071 175.4346 -6.9134 13.6174 -172.0298 -168.2337 6.1191 -20.2589 168.9524 167.3299 -3.4588 42.5072 -155.8747 -145.9172 15.7009 167.9305 -6.9351 -18.0702 167.0642 -15.7193 100.0873 169.9135 -74.2799 169.1035 6.9658 -5.6171 -167.7548 171.2042 -13.9073 -13.9391 160.9494 -174.652 -3.6041 3.2545 174.3024 178.909 4.3131 0.9985 -173.5974 63.9951 -47.216 -116.3076 132.4813 173.2523 -4.4905 -6.4145 175.8428 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00177 0.00367 0.00420 0.00505 0.00609 0.00624 0.00859 0.00919 0.01171 0.01192 0.01321 0.01414 0.01573 0.01751 0.01997 0.02384 0.02631 0.02925 0.03074 0.04659 0.04929 0.05133 0.05430 0.06171 0.06221 0.07069 0.07524 0.08455 0.08728 0.09334 0.09379 0.09634 0.10224 0.10500 0.11026 0.11187 0.11328 0.11397 0.11700 0.11891 0.12267 0.12873 0.13392 0.14437 0.14748 0.15259 0.15652 0.16007 0.16281 0.16830 0.18680 0.19911 0.23036 0.25613 0.26081 0.26395 0.26543 0.27357 0.27694 0.28974 0.30220 0.32522 0.33156 0.34021 0.34085 0.34155 0.34568 0.34726 0.35477 0.35814 0.36579 0.38645 0.39794 0.41555 0.42792 0.43655 0.44762 0.45579 0.45928 0.46353 0.46902 0.47159 0.74735 1.33258 Angle between quadratic step and forces= 65.07 degrees. 1 2 0.00075313 0.00000041 0.00000029 0.00000004 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 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 D68 2.93830 2.98775 3.00408 2.07396 2.06357 2.07210 2.07218 2.06491 2.07511 2.96187 2.74534 2.65510 2.70269 2.70986 2.63865 2.96487 2.24629 2.67637 2.75906 2.24469 2.71746 2.73313 2.23350 2.93034 2.63340 1.91741 1.91958 1.92242 1.94610 1.91464 1.91446 1.86213 1.80699 1.96857 1.93872 1.93193 1.93652 1.87734 1.89764 1.87958 1.87943 1.84939 1.95451 1.87073 1.95474 1.94935 1.88311 2.09949 2.30023 1.97109 2.16219 2.14170 2.15619 2.04917 2.07332 2.08946 2.04119 2.14907 2.10081 2.09754 2.08425 2.11660 2.25281 1.91375 2.20277 2.06338 2.00689 2.22273 2.03978 1.98087 2.41789 1.93724 1.92541 1.94733 1.77163 1.90006 1.93420 2.20269 2.14554 2.09969 2.12811 2.05137 0.99112 -1.09325 3.10417 3.07187 0.98749 -1.09827 -1.66372 1.45256 2.64697 -0.51993 -1.46097 1.54636 0.54501 -2.73083 2.01355 -1.02466 -0.09990 -3.13811 -2.19848 1.04650 -0.10899 2.99162 3.06191 -0.12066 0.23767 -3.00249 -2.93623 0.10680 -0.35358 2.94878 2.92046 -0.06037 0.74189 -2.72053 -2.54674 0.27403 2.93094 -0.12104 -0.31538 2.91582 -0.27435 1.74685 2.96555 -1.29643 2.95141 0.12158 -0.09804 -2.92787 2.98808 -0.24273 -0.24328 2.80910 -3.04825 -0.06290 0.05680 3.04215 3.12255 0.07528 0.01743 -3.02985 1.11693 -0.82408 -2.02995 2.31223 3.02382 -0.07837 -0.11195 3.06904 -0.00002 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00002 -0.00002 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00002 0.00000 -0.00001 -0.00002 -0.00001 0.00001 -0.00000 -0.00001 0.00002 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00002 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 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 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 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 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -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 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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 -0.00004 -0.00003 -0.00001 -0.00003 -0.00003 -0.00001 -0.00006 -0.00001 0.00006 -0.00002 -0.00001 -0.00001 0.00006 -0.00007 -0.00000 -0.00018 -0.00000 0.00002 0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00006 -0.00006 0.00000 -0.00001 -0.00002 0.00001 -0.00000 -0.00001 -0.00023 0.00004 0.00011 0.00003 -0.00001 0.00004 0.00000 0.00000 -0.00007 0.00015 -0.00004 0.00043 -0.00006 -0.00002 -0.00046 -0.00001 0.00009 -0.00008 -0.00009 0.00011 -0.00004 -0.00002 0.00006 -0.00004 0.00001 -0.00008 0.00007 -0.00002 0.00003 -0.00000 -0.00015 0.00011 0.00004 0.00012 -0.00002 -0.00008 0.00012 0.00008 0.00004 -0.00006 0.00012 -0.00009 0.00047 -0.00024 -0.00031 0.00003 -0.00010 0.00009 -0.00006 0.00004 0.00004 -0.00018 -0.00019 -0.00013 -0.00014 -0.00015 -0.00009 0.00027 0.00024 0.00029 0.00027 -0.00014 -0.00027 -0.00033 -0.00047 0.00071 0.00066 0.00023 0.00019 0.00064 0.00060 -0.00055 0.00005 -0.00053 0.00007 -0.00012 0.00010 -0.00015 0.00007 0.00018 0.00006 0.00030 0.00018 -0.00112 -0.00015 -0.00128 -0.00030 -0.00099 -0.00058 -0.00094 -0.00054 0.00064 0.00034 0.00060 0.00030 0.00111 0.00016 0.00118 0.00023 0.00033 -0.00006 0.00027 -0.00013 -0.00014 -0.00002 0.00003 0.00016 0.00012 -0.00008 -0.00005 -0.00026 -0.00120 -0.00098 -0.00114 -0.00092 0.00079 0.00022 0.00073 0.00015 -0.00004 -0.00003 -0.00001 -0.00003 -0.00003 -0.00001 -0.00006 -0.00001 0.00006 -0.00002 -0.00001 -0.00001 0.00006 -0.00007 -0.00000 -0.00018 -0.00000 0.00002 0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00006 -0.00006 0.00000 -0.00001 -0.00002 0.00001 -0.00000 -0.00001 -0.00023 0.00004 0.00011 0.00003 -0.00001 0.00004 0.00000 0.00000 -0.00007 0.00015 -0.00004 0.00043 -0.00006 -0.00002 -0.00046 -0.00001 0.00009 -0.00008 -0.00009 0.00011 -0.00004 -0.00002 0.00006 -0.00004 0.00001 -0.00008 0.00007 -0.00002 0.00003 -0.00000 -0.00015 0.00011 0.00004 0.00012 -0.00002 -0.00008 0.00012 0.00008 0.00004 -0.00006 0.00012 -0.00009 0.00047 -0.00024 -0.00031 0.00003 -0.00010 0.00009 -0.00006 0.00004 0.00004 -0.00018 -0.00019 -0.00013 -0.00014 -0.00015 -0.00009 0.00027 0.00024 0.00029 0.00027 -0.00014 -0.00027 -0.00033 -0.00047 0.00071 0.00066 0.00023 0.00019 0.00064 0.00060 -0.00055 0.00005 -0.00053 0.00007 -0.00012 0.00010 -0.00015 0.00007 0.00018 0.00006 0.00030 0.00018 -0.00112 -0.00015 -0.00128 -0.00030 -0.00099 -0.00058 -0.00094 -0.00054 0.00064 0.00034 0.00060 0.00030 0.00111 0.00016 0.00118 0.00023 0.00033 -0.00006 0.00027 -0.00013 -0.00014 -0.00002 0.00003 0.00016 0.00012 -0.00008 -0.00005 -0.00026 -0.00120 -0.00098 -0.00114 -0.00092 0.00079 0.00022 0.00073 0.00015 2.93826 2.98773 3.00408 2.07393 2.06354 2.07209 2.07212 2.06490 2.07517 2.96185 2.74533 2.65510 2.70275 2.70979 2.63864 2.96469 2.24629 2.67639 2.75909 2.24469 2.71745 2.73313 2.23350 2.93040 2.63334 1.91741 1.91957 1.92240 1.94611 1.91464 1.91445 1.86191 1.80703 1.96868 1.93874 1.93191 1.93657 1.87734 1.89764 1.87952 1.87958 1.84935 1.95494 1.87067 1.95472 1.94890 1.88310 2.09958 2.30015 1.97100 2.16231 2.14166 2.15617 2.04923 2.07328 2.08947 2.04111 2.14914 2.10079 2.09757 2.08425 2.11645 2.25293 1.91379 2.20289 2.06336 2.00681 2.22285 2.03986 1.98092 2.41783 1.93736 1.92532 1.94780 1.77139 1.89975 1.93423 2.20260 2.14563 2.09963 2.12814 2.05142 0.99094 -1.09345 3.10404 3.07173 0.98734 -1.09836 -1.66345 1.45281 2.64727 -0.51966 -1.46111 1.54609 0.54468 -2.73130 2.01425 -1.02400 -0.09967 -3.13792 -2.19784 1.04709 -0.10955 2.99167 3.06138 -0.12059 0.23755 -3.00239 -2.93638 0.10687 -0.35341 2.94883 2.92076 -0.06019 0.74077 -2.72068 -2.54801 0.27373 2.92995 -0.12162 -0.31633 2.91528 -0.27372 1.74719 2.96615 -1.29613 2.95252 0.12173 -0.09686 -2.92764 2.98841 -0.24279 -0.24302 2.80897 -3.04840 -0.06292 0.05684 3.04231 3.12267 0.07519 0.01737 -3.03011 1.11573 -0.82505 -2.03109 2.31131 3.02461 -0.07816 -0.11123 3.06919 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000008 0.002595 0.000753 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -8.671952e-08 6-31G(d) (6D, 7F) 30 30 30 1.00e+00 60 F 0.000000 1.554880 0.000000 2.202202 1.097492 0.000000 2.193162 1.091994 1.766421 0.000000 2.199877 1.096510 1.783125 1.767078 0.000000 3.997318 5.142970 5.244610 6.086703 5.310617 0.000000 4.453809 5.352503 5.260785 6.371862 5.463538 1.096551 0.000000 4.836985 6.031155 6.230038 6.954876 6.103218 1.092704 1.767586 0.000000 4.110987 5.369347 5.407096 6.225743 5.743118 1.098101 1.752289 1.763197 0.000000 1.581051 2.515873 2.724196 2.765917 3.493843 4.450401 4.923107 5.359264 4.159186 0.000000 1.589693 2.470139 3.461944 2.653620 2.715606 4.719920 5.391823 5.301906 4.919334 2.640841 0.000000 2.704160 3.847478 4.179402 4.764273 3.921147 1.567354 2.223928 2.221185 2.221396 3.575234 3.265928 0.000000 3.305774 4.129895 4.976257 4.715486 3.774100 4.046833 4.729446 4.177636 4.705217 4.640770 2.554719 2.671469 0.000000 4.476850 5.182750 6.044386 5.719368 4.684146 4.829295 5.483945 4.733890 5.574601 5.819003 3.597935 3.631345 1.188686 0.000000 2.950891 3.545465 4.228173 3.063713 4.324432 6.311433 7.001024 7.000172 6.082323 2.473174 2.557987 5.180917 5.020373 6.005140 0.000000 4.134839 4.603844 5.255654 3.956343 5.358126 7.415464 8.138407 8.063882 7.124625 3.548561 3.612632 6.323295 6.000565 6.897562 1.187839 0.000000 2.447034 3.208506 2.912316 4.054885 3.830600 2.887191 2.935996 3.969347 2.707389 2.343439 3.910746 2.579789 4.772880 5.900427 4.761012 5.874938 0.000000 3.555365 4.130048 3.644811 5.040353 4.616068 2.851853 2.488239 3.916503 2.699216 3.494155 5.005793 3.061126 5.516694 6.565662 5.935204 7.036336 1.181919 0.000000 2.518851 3.144548 4.093056 2.817851 3.606132 5.883379 6.605625 6.468191 5.891773 2.861948 1.430204 4.544473 3.789600 4.692796 1.438020 2.281656 4.777143 5.944496 0.000000 3.451142 3.953492 4.958982 3.528749 4.242192 6.633299 7.404047 7.113082 6.692108 3.871058 2.108916 5.262820 4.028500 4.727146 2.080879 2.470115 5.753643 6.911145 1.014651 0.000000 2.669329 3.345687 4.355945 3.661060 3.112880 4.814208 5.500459 5.164278 5.268516 3.966517 1.433994 3.300675 1.416275 2.255640 3.855461 4.782177 4.738604 5.688622 2.513645 2.703820 0.000000 3.531356 4.013864 5.081212 4.115205 3.705047 5.775951 6.482916 6.046119 6.227991 4.738187 2.098796 4.286836 2.045680 2.415557 4.130934 4.870686 5.720575 6.692050 2.697636 2.499186 1.015800 0.000000 3.192884 4.241165 4.838839 5.047482 4.052933 2.612414 3.310796 2.754422 3.365070 4.352204 3.087613 1.396313 1.460030 2.262267 5.376344 6.455808 3.867407 4.424684 4.417994 4.905797 2.529421 3.383704 0.000000 4.188502 5.242170 5.796156 6.062735 5.007896 2.654331 3.348153 2.385273 3.499703 5.260088 4.038959 2.000625 2.048917 2.366939 6.275362 7.318743 4.580373 4.968394 5.315024 5.727416 3.339191 4.060516 1.017303 0.000000 1.535515 2.467823 2.648304 3.434303 2.782300 2.679962 2.965346 3.615625 2.970442 2.438633 2.756162 1.568943 3.291599 4.418497 4.366430 5.551403 1.550668 2.388369 3.929679 4.807861 3.311451 4.311204 2.553730 3.416246 0.000000 2.101546 2.396263 2.445631 3.477413 2.373569 3.110582 3.108054 3.996224 3.629481 3.220001 3.238430 2.041271 3.442209 4.460250 5.051661 6.234850 2.120814 2.620850 4.492120 5.311897 3.553542 4.507979 2.798915 3.611735 1.029833 0.000000 2.453929 3.260750 3.020814 3.778598 4.171439 3.910336 4.168445 4.924328 3.452950 1.452770 3.822626 3.505495 5.321927 6.501019 3.874150 4.875517 1.393536 2.327089 4.278242 5.285288 4.968642 5.858644 4.645401 5.432877 2.408283 3.151611 0.000000 3.435275 4.121855 3.742739 4.527370 5.079461 4.532281 4.716550 5.527449 3.895220 2.208151 4.750172 4.379247 6.302340 7.476455 4.399686 5.255471 2.122161 2.691088 5.039419 6.034006 5.942976 6.810875 5.574649 6.306245 3.378329 4.073967 1.013183 0.000000 2.591295 3.278945 3.626601 3.043257 4.271611 5.670374 6.245354 6.491038 5.293862 1.405021 2.995969 4.764411 5.353299 6.467802 1.446308 2.286939 3.719445 4.841331 2.490560 3.373398 4.417177 4.962560 5.331260 6.233093 3.763548 4.521651 2.608693 2.998515 0.000000 3.525105 4.122729 4.294840 3.829839 5.164412 6.285435 6.829032 7.119129 5.765066 2.122766 4.001871 5.553837 6.324451 7.438707 2.114921 2.516122 4.220217 5.245071 3.388517 4.177140 5.415723 5.939712 6.222642 7.088568 4.555713 5.330156 2.919419 2.963455 1.013089 0.000000 0.8365901 0.6380092 0.4373647 1 -600.983635198 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111 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=571638898. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.14D-14 1.08D-09 XBig12= 6.75D+01 2.47D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.14D-14 1.08D-09 XBig12= 2.54D+00 1.40D-01. 90 vectors produced by pass 2 Test12= 1.14D-14 1.08D-09 XBig12= 4.04D-02 2.59D-02. 90 vectors produced by pass 3 Test12= 1.14D-14 1.08D-09 XBig12= 2.29D-04 1.53D-03. 90 vectors produced by pass 4 Test12= 1.14D-14 1.08D-09 XBig12= 8.01D-07 5.95D-05. 90 vectors produced by pass 5 Test12= 1.14D-14 1.08D-09 XBig12= 2.21D-09 4.64D-06. 52 vectors produced by pass 6 Test12= 1.14D-14 1.08D-09 XBig12= 6.52D-12 2.56D-07. 4 vectors produced by pass 7 Test12= 1.14D-14 1.08D-09 XBig12= 1.52D-14 1.63D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 596 with 93 vectors. Isotropic polarizability for W= 0.000000 125.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT5310.100S 2026-03-24T15:49:57.000 -14.87355 -10.70503 -10.68884 -10.65529 -7.23500 -7.23431 -7.20348 -7.20116 -7.19546 -7.18565 -1.21343 -1.13117 -1.12727 -1.10980 -1.09411 -1.06811 -0.98937 -0.92689 -0.86321 -0.80631 -0.76627 -0.76261 -0.75082 -0.74694 -0.73717 -0.70848 -0.68265 -0.67670 -0.66202 -0.65161 -0.64468 -0.62555 -0.61167 -0.60612 -0.60007 -0.58211 -0.57746 -0.56228 -0.54967 -0.54487 -0.53636 -0.52726 -0.52121 -0.51395 -0.50238 -0.47623 -0.45341 -0.13479 -0.11737 -0.08484 -0.04711 -0.03952 -0.01388 -0.01118 -0.00002 0.00758 0.01444 0.02695 0.03054 0.03385 0.05293 0.05587 0.06913 0.07821 0.09045 0.09361 0.09793 0.10506 0.11031 0.12436 0.13248 0.14134 0.15618 0.16701 0.17560 0.18418 0.19775 0.20910 0.21022 0.21372 0.23300 0.24654 0.26597 0.31186 0.33326 0.34735 0.35277 0.36431 0.36924 0.37412 0.39040 0.39523 0.39924 0.40699 0.41832 0.43755 0.44217 0.45101 0.45814 0.48483 0.50369 0.51051 0.52996 0.54388 0.54836 0.58041 0.58720 0.61005 0.62442 0.63555 0.65940 0.65977 0.67200 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3.52718 3.59844 3.69445 3.89823 3.93331 3.96411 4.02389 4.16542 4.18863 4.21195 4.25808 4.58272 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 C C H H H C H H H B B B B H B H B H N H N H N H N H N H N H -0.069441 -0.567316 0.192810 0.226209 0.201462 -0.667165 0.209658 0.204898 0.204758 0.542537 0.534014 0.539202 0.338254 0.025628 0.355335 0.030670 0.365963 0.078261 -0.670043 0.357668 -0.651943 0.360874 -0.633037 0.374516 -0.735596 0.407490 -0.640970 0.377861 -0.657242 0.364684 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 6 10 11 12 13 15 17 19 21 23 25 27 29 C C C B B B B B B N N N N N N -0.069441 0.053164 -0.047850 0.542537 0.534014 0.539202 0.363882 0.386005 0.444224 -0.312375 -0.291069 -0.258520 -0.328106 -0.263109 -0.292558 1.00000 140.789 -3.346 138.352 -19.936 2.461 96.607 157.760 -2.826 156.193 -14.868 -0.975 116.662 -0.0010 -0.0009 -0.0005 2.9386 3.6174 10.3967 39.8864 75.7810 120.1552 1 2 3 4 5 6 7 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