Gaussian 16 GINC-EXP-7-01 YUMCAO Title Card Required ES64L-G16RevC.01 19-Mar-2025 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 33 33 76 77 340 (5D, 7F) def2SVP 93 93 C1[X(C8H14N3O7P)] C1[X(C8H14N3O7P)] UM062X def2SVP FTS # opt=(ts,noeigen,recalc=30,modredundant,maxstep=10) freq def2svp em=gd3 m062x 281.075261 1 2 AuxInfo=1/0/N:1,6,30,3,14,12,13,32;4,17,8,10,21,19,24,26,29,23,28/E:;(7,8)/CRV:1.3,2.3,3.3,4.3,6.2;1.3,2.3,3.3,9.1,11.4/rA:33nC3HC3C3HC3HC3HCHN2NNHHC3HOHOHOOHOHP4O1C3HOH/rB:s1;s1;;s4;;s6;;s8;s4s8;s10;s1s6;s3s6;s3;s14;s14;s4;s17;s10;s19;s8;s21;s17;;s24;;s26;s23s24s26;s28;s13;s30;s30;s32;/rC:-2.4992,-1.7357,1.0234;-3.581,-1.7997,1.1165;-1.7657,-1.7912,-.1339;1.7691,.9585,1.5712;2.0754,.6065,2.5588;-.4657,-1.6735,1.7257;.4508,-1.6086,2.3108;2.0923,.1799,-.8224;1.2443,.6545,-1.3164;2.7332,.692,.4394;3.2719,1.6301,.185;-1.6708,-1.6752,2.1431;-.4143,-1.749,.3062;-2.0865,-1.9764,-1.4418;-1.663,-1.2976,-2.0739;-3.0766,-2.1205,-1.6073;.6246,1.6305,1.4783;-.0408,1.8062,2.3272;3.6607,-.3253,.7781;4.3397,.0151,1.374;2.8736,-.5663,-1.6087;3.6754,-.7964,-1.095;.2249,2.1888,.2896;-1.6155,3.1621,-.9915;-2.0494,3.1271,-1.856;-2.1133,1.4181,.7789;-2.4117,.4898,.8206;-1.1545,1.7609,-.4358;-.9723,.6767,-1.4305;.7205,-1.8296,-.3901;1.6449,-1.9656,.1837;.6702,-2.0534,-1.6582;1.5589,-1.9421,-2.0561; g16 Output=TS_3_4H_scan_ts_1_r.log nprocshared=32 mem=62GB # opt=(ts,noeigen,recalc=30,modredundant,maxstep=10) freq def2svp em=g 1/5=1,8=10,10=4,11=1,18=120,26=3,38=1,71=30/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,71=2,74=-55,124=31,140=1/1,2,3 4//1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1/1,2,3,16 1/5=1,8=10,10=4,11=1,18=20,26=3,71=30/3(3) 2/9=110/2 7/9=1,25=1,44=-1/16 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=2,74=-55,124=31,140=1/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 7/10=1,25=1/1,2,3,16 1/5=1,8=10,11=1,18=20,26=3,71=30/3(-8) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 7/9=1,25=1,44=-1/16 99/9=1/99 Title Card Required Add virtual bond connecting atoms H33 and O21 Dist= 3.69D+00. The following ModRedundant input section has been read: B 8 30 B Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 3 3 4 4 4 6 6 6 8 8 8 8 10 10 13 14 14 17 17 19 21 21 23 24 24 26 26 28 30 30 32 2 3 12 13 14 5 10 17 7 12 13 9 10 21 30 11 19 30 15 16 18 23 20 22 33 28 25 28 27 28 29 31 32 33 1.0876 1.3713 1.3941 1.4218 1.3594 1.0923 1.5105 1.3305 1.0893 1.2753 1.4224 1.0901 1.505 1.3362 2.4712 1.1113 1.4177 1.3339 1.0197 1.014 1.0928 1.3728 0.9654 0.9796 1.9549 1.6161 0.968 1.5763 0.9759 1.585 1.4826 1.0965 1.2887 0.9801 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 2 2 3 1 1 13 5 5 10 7 7 12 9 9 9 10 10 21 4 4 4 8 8 11 1 3 3 6 3 3 15 4 4 18 10 8 8 22 17 25 27 23 23 23 24 24 26 8 8 8 13 13 31 30 21 1 1 1 3 3 3 4 4 4 6 6 6 8 8 8 8 8 8 10 10 10 10 10 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D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 2 2 12 12 2 3 1 1 14 14 1 1 13 13 5 5 5 17 17 17 5 5 10 10 7 13 7 7 12 12 9 9 9 21 21 21 30 30 30 9 9 10 10 30 30 9 9 9 10 10 10 21 21 21 4 8 11 3 3 3 6 6 6 4 18 8 22 17 17 17 25 25 25 27 27 27 8 13 31 30 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 13 13 13 13 13 13 17 17 21 21 23 23 23 24 24 24 26 26 26 30 30 30 32 3 3 3 3 12 12 13 13 13 13 14 14 14 14 10 10 10 10 10 10 17 17 17 17 12 12 13 13 13 13 10 10 10 10 10 10 10 10 10 21 21 21 21 21 21 30 30 30 30 30 30 30 30 30 19 19 19 30 30 30 30 30 30 23 23 33 33 28 28 28 28 28 28 28 28 28 32 32 32 33 13 14 13 14 6 6 6 30 6 30 15 16 15 16 8 11 19 8 11 19 18 23 18 23 1 1 3 30 3 30 4 11 19 4 11 19 4 11 19 22 33 22 33 22 33 13 31 32 13 31 32 13 31 32 20 20 20 8 31 32 8 31 32 28 28 32 32 24 26 29 23 26 29 23 24 29 33 33 33 21 -176.3611 -2.6471 -0.5685 173.1455 176.8729 0.8198 0.1414 176.8476 -174.5196 2.1867 131.4332 -1.1923 -55.7362 171.6384 135.7108 -103.4241 18.5195 -47.5837 73.2815 -164.7749 -2.8865 175.1074 -179.5438 -1.55 178.2931 -0.709 -178.7228 4.3015 0.3671 -176.6086 51.4484 -70.418 173.0343 -153.3264 84.8072 -31.7405 -54.2266 -176.093 67.3593 169.7793 -64.9511 12.3521 137.6217 -100.8573 24.4123 -58.1603 -170.24 66.378 69.1203 -42.9594 -166.3414 -173.7209 74.1994 -49.1826 -76.361 159.9381 45.1799 104.6349 -168.6019 -4.3763 -79.171 7.5922 171.8178 119.5647 -62.2899 -8.6855 106.8883 142.2399 32.4151 -93.0348 143.588 -109.2258 21.5009 -116.712 138.5 7.0854 45.0246 170.8564 -25.718 -39.7377 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 359 A 340 A 585 359 1867.0128421368 33 1.00e+00 60 F Berny optimization. saddle point Step number 8 out of a maximum of 179 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.00071 0.00062 0.00104 0.00282 0.00418 0.00464 0.00555 0.00619 0.00839 0.00919 0.01050 0.01356 0.01435 0.01480 0.01733 0.01888 0.01965 0.02002 0.02214 0.02500 0.02813 0.02885 0.03775 0.03840 0.04321 0.04515 0.04701 0.05367 0.06293 0.06570 0.06905 0.07205 0.08016 0.08680 0.09344 0.10062 0.10552 0.10639 0.11236 0.11772 0.11815 0.12893 0.13388 0.13629 0.14357 0.14993 0.15097 0.15579 0.16015 0.17399 0.17881 0.19149 0.19475 0.20148 0.21522 0.24125 0.24702 0.25410 0.30243 0.31419 0.32312 0.34011 0.35098 0.35766 0.36323 0.36652 0.37468 0.37629 0.37755 0.38014 0.40259 0.41163 0.42400 0.43350 0.44010 0.44740 0.45967 0.46604 0.47170 0.47653 0.49220 0.49553 0.50622 0.53452 0.53824 0.53945 0.54787 0.62550 0.64841 0.67205 0.67705 1.07222 1.51667 1.555781209e-09 0.00000000e+00 Linear search 1 2 0.00024067 0.00000008 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 2.05528 2.59138 2.63425 2.68679 2.56834 2.06393 2.85593 2.51393 2.05849 2.41003 2.68850 2.06095 2.84602 2.52450 4.69642 2.09925 2.67550 2.52011 1.92649 1.91625 2.06505 2.59556 1.82413 1.85295 3.67427 3.05353 1.82916 2.97917 1.84380 2.99498 2.80214 2.07107 2.43476 1.85312 2.21687 2.12363 1.94041 1.81982 2.33395 2.12451 2.03235 2.06385 2.18594 2.23839 2.10522 1.93944 2.16272 2.01939 1.54773 2.02238 1.97781 1.53968 1.98962 1.91045 1.94538 1.87746 1.81209 1.92586 1.87470 1.85030 2.27062 2.16061 1.99205 1.99059 1.98152 2.15878 2.10811 2.01583 1.93422 1.87364 1.70915 2.13766 2.12799 1.99629 2.00891 1.74645 1.79720 1.97486 1.86211 2.03385 2.01628 2.11771 1.29090 1.55186 2.04098 2.08485 2.12380 1.92200 2.21857 -3.07770 -0.04520 -0.00826 3.02423 3.08761 0.01370 0.00047 3.08097 -3.04849 0.03202 2.30142 -0.01592 -0.96455 3.00129 2.30793 -1.87187 0.26356 -0.88414 1.21924 -2.92852 -0.04616 3.06146 -3.13644 -0.02883 3.11083 -0.01314 -3.11732 0.08050 0.00819 -3.07718 0.95481 -1.16694 3.07480 -2.62165 1.53979 -0.50166 -0.87857 -3.00032 1.24142 2.94852 -1.10588 0.20539 2.43417 -1.80447 0.42431 -1.00684 -2.96407 1.16349 1.20472 -0.75251 -2.90813 -3.02739 1.29857 -0.85706 -1.35629 2.77759 0.77025 1.82503 -2.94076 -0.06977 -1.38723 0.13016 3.00115 2.09732 -1.07559 -0.14683 1.88579 2.49901 0.58106 -1.60774 2.45650 -1.96038 0.32129 -2.08773 2.36548 0.07394 0.78626 2.98398 -0.44145 -0.70461 -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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-0.00048 -0.00042 -0.00051 -0.00046 0.00002 0.00004 -0.00000 0.00002 0.00002 0.00001 -0.00003 -0.00001 -0.00002 0.00000 0.00012 0.00019 0.00017 0.00003 0.00010 0.00008 0.00026 0.00032 0.00031 -0.00004 0.00014 0.00006 0.00024 -0.00018 0.00000 -0.00001 -0.00013 -0.00004 -0.00011 -0.00023 -0.00014 -0.00004 -0.00015 -0.00007 -0.00000 -0.00002 0.00003 -0.00007 0.00015 -0.00007 -0.00010 0.00012 -0.00009 -0.00002 -0.00000 0.00013 0.00017 0.00011 0.00011 0.00011 0.00012 0.00015 0.00014 0.00031 0.00032 0.00031 0.00020 0.00010 -0.00012 -0.00011 2.05528 2.59139 2.63424 2.68678 2.56835 2.06393 2.85593 2.51392 2.05849 2.41004 2.68848 2.06097 2.84603 2.52446 4.69594 2.09925 2.67548 2.52015 1.92649 1.91625 2.06505 2.59556 1.82413 1.85296 3.67466 3.05354 1.82916 2.97916 1.84381 2.99497 2.80215 2.07106 2.43480 1.85310 2.21687 2.12363 1.94041 1.81982 2.33394 2.12452 2.03238 2.06389 2.18586 2.23838 2.10523 1.93945 2.16267 2.01941 1.54756 2.02238 1.97797 1.53980 1.98960 1.91045 1.94542 1.87740 1.81211 1.92589 1.87469 1.85030 2.27062 2.16061 1.99205 1.99058 1.98151 2.15881 2.10808 2.01585 1.93423 1.87364 1.70909 2.13785 2.12795 1.99630 2.00889 1.74644 1.79723 1.97485 1.86211 2.03387 2.01627 2.11760 1.29112 1.55194 2.04097 2.08482 2.12379 1.92202 2.21831 -3.07769 -0.04520 -0.00828 3.02421 3.08758 0.01371 0.00049 3.08097 -3.04846 0.03202 2.30139 -0.01593 -0.96460 3.00127 2.30749 -1.87241 0.26308 -0.88456 1.21873 -2.92897 -0.04614 3.06150 -3.13644 -0.02881 3.11085 -0.01313 -3.11735 0.08049 0.00817 -3.07717 0.95493 -1.16675 3.07497 -2.62162 1.53989 -0.50158 -0.87831 -2.99999 1.24173 2.94848 -1.10574 0.20545 2.43441 -1.80465 0.42431 -1.00686 -2.96420 1.16345 1.20461 -0.75273 -2.90828 -3.02742 1.29842 -0.85712 -1.35630 2.77757 0.77028 1.82496 -2.94061 -0.06984 -1.38733 0.13028 3.00106 2.09730 -1.07559 -0.14670 1.88596 2.49912 0.58117 -1.60762 2.45662 -1.96023 0.32144 -2.08742 2.36580 0.07425 0.78645 2.98408 -0.44158 -0.70471 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.001234 0.000241 0.000450 0.000300 0.001800 0.001200 YES YES YES YES 3.206787e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 3 3 4 4 4 6 6 6 8 8 8 8 10 10 13 14 14 17 17 19 21 21 23 24 24 26 26 28 30 30 32 2 3 12 13 14 5 10 17 7 12 13 9 10 21 30 11 19 30 15 16 18 23 20 22 33 28 25 28 27 28 29 31 32 33 1.0876 1.3713 1.394 1.4218 1.3591 1.0922 1.5113 1.3303 1.0893 1.2753 1.4227 1.0906 1.5061 1.3359 2.4852 1.1109 1.4158 1.3336 1.0195 1.014 1.0928 1.3735 0.9653 0.9805 1.9443 1.6159 0.968 1.5765 0.9757 1.5849 1.4828 1.096 1.2884 0.9806 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 2 2 3 1 1 13 5 5 10 7 7 12 9 9 9 10 10 21 4 4 4 8 8 11 1 3 3 6 3 3 15 4 4 18 10 8 8 22 17 25 27 23 23 23 24 24 26 8 8 8 13 13 31 30 21 1 1 1 3 3 3 4 4 4 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 12 13 13 13 14 14 14 17 17 17 19 21 21 21 23 24 26 28 28 28 28 28 28 30 30 30 30 30 30 32 33 3 12 12 13 14 14 10 17 17 12 13 13 10 21 30 21 30 30 8 11 19 11 19 19 6 6 30 30 15 16 16 18 23 23 20 22 33 33 28 28 28 24 26 29 26 29 29 13 31 32 31 32 32 33 32 127.0172 121.6748 111.1775 104.2679 133.7257 121.7255 116.4449 118.2496 125.2449 128.2502 120.6205 111.1217 123.9147 115.7023 88.6784 115.8739 113.3204 88.2172 113.9969 109.4609 111.4622 107.5707 103.8252 110.3435 107.4123 106.0146 130.0969 123.7939 114.136 114.0524 113.5327 123.689 120.7861 115.4987 110.8226 107.3518 97.9271 122.4786 121.9246 114.3791 115.1018 100.0642 102.9721 113.1513 106.6912 116.5313 115.5243 121.336 73.9631 88.9149 116.9396 119.4533 121.6848 110.1227 127.1146 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 2 2 12 12 2 3 1 1 14 14 1 1 13 13 5 5 5 17 17 17 5 5 10 10 7 13 7 7 12 12 9 9 9 21 21 21 30 30 30 9 9 10 10 30 30 9 9 9 10 10 10 21 21 21 4 8 11 3 3 3 6 6 6 4 18 8 22 17 17 17 25 25 25 27 27 27 8 13 31 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 13 13 13 13 13 13 17 17 21 21 23 23 23 24 24 24 26 26 26 30 30 30 3 3 3 3 12 12 13 13 13 13 14 14 14 14 10 10 10 10 10 10 17 17 17 17 12 12 13 13 13 13 10 10 10 10 10 10 10 10 10 21 21 21 21 21 21 30 30 30 30 30 30 30 30 30 19 19 19 30 30 30 30 30 30 23 23 33 33 28 28 28 28 28 28 28 28 28 32 32 32 13 14 13 14 6 6 6 30 6 30 15 16 15 16 8 11 19 8 11 19 18 23 18 23 1 1 3 30 3 30 4 11 19 4 11 19 4 11 19 22 33 22 33 22 33 13 31 32 13 31 32 13 31 32 20 20 20 8 31 32 8 31 32 28 28 32 32 24 26 29 23 26 29 23 24 29 33 33 33 -176.3392 -2.5899 -0.4735 173.2758 176.9068 0.7852 0.0268 176.5267 -174.6654 1.8345 131.8619 -0.9122 -55.2645 171.9614 132.2346 -107.2504 15.1006 -50.6578 69.8573 -167.7917 -2.6448 175.4085 -179.7049 -1.6516 178.2374 -0.7527 -178.6093 4.6122 0.4692 -176.3094 54.7064 -66.8606 176.1731 -150.2095 88.2235 -28.7427 -50.3385 -171.9054 71.1283 168.9379 -63.3624 11.7682 139.4679 -103.3884 24.3113 -57.6879 -169.8288 66.663 69.0254 -43.1154 -166.6237 -173.4566 74.4026 -49.1057 -77.7098 159.1442 44.1318 104.5665 -168.4933 -3.9976 -79.4826 7.4576 171.9533 120.1678 -61.6267 -8.4126 108.0478 143.1827 33.2921 -92.1165 140.7469 -112.3215 18.4087 -119.618 135.5321 4.2365 45.0492 170.9694 -25.2935 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 281.075261 AuxInfo=1/0/N:1,6,30,3,14,12,13,32;4,17,8,10,21,19,24,26,29,23,28/E:;(7,8)/CRV:1.3,2.3,3.3,4.3,6.2;1.3,2.3,3.3,9.1,11.4/rA:33nC3HC3C3HC3HC3HCHN2NNHHC3HOHOHOOHOHP4O1C3HOH/rB:s1;s1;;s4;;s6;;s8;s4s8;s10;s1s6;s3s6;s3;s14;s14;s4;s17;s10;s19;s8;s21;s17;;s24;;s26;s23s24s26;s28;s13;s30;s30;s32;/rC:-2.4993,-1.7357,1.0234;-3.581,-1.7997,1.1165;-1.7657,-1.7912,-.1339;1.7691,.9585,1.5712;2.0754,.6065,2.5588;-.4657,-1.6735,1.7257;.4508,-1.6086,2.3108;2.0923,.1799,-.8224;1.2442,.6545,-1.3164;2.7332,.692,.4394;3.2719,1.6302,.185;-1.6708,-1.6752,2.1431;-.4143,-1.749,.3062;-2.0866,-1.9764,-1.4418;-1.663,-1.2976,-2.0739;-3.0766,-2.1205,-1.6073;.6246,1.6305,1.4783;-.0408,1.8062,2.3272;3.6607,-.3253,.778;4.3397,.0151,1.374;2.8736,-.5663,-1.6087;3.6754,-.7964,-1.095;.2249,2.1888,.2896;-1.6155,3.1621,-.9915;-2.0494,3.1271,-1.856;-2.1133,1.4181,.7789;-2.4117,.4898,.8206;-1.1545,1.7609,-.4358;-.9723,.6767,-1.4305;.7205,-1.8296,-.39;1.645,-1.9656,.1837;.6701,-2.0534,-1.6582;1.5589,-1.9421,-2.0561; 0.000000 1.087628 0.000000 1.371337 2.204293 0.000000 5.077184 6.036395 4.791915 0.000000 5.363824 6.313839 5.268108 1.092291 0.000000 2.152252 3.176770 2.271923 3.456261 3.514219 0.000000 3.221201 4.209286 3.304911 2.979084 2.758168 1.089302 0.000000 5.306508 6.313823 4.386689 2.537675 3.408071 4.058498 3.963631 0.000000 5.020115 5.935048 4.054507 2.950570 3.963610 4.194954 4.348282 1.090132 0.000000 5.797750 6.821773 5.170576 1.510452 2.220842 4.181342 3.742279 1.505038 2.302425 0.000000 6.733347 7.719672 6.097854 2.151952 2.848603 5.220875 4.792407 2.123542 2.705049 1.111285 0.000000 1.394108 2.172120 2.281869 4.369953 4.406011 1.275323 2.129265 5.137750 5.088490 5.282227 6.260157 0.000000 2.204871 3.269083 1.421824 3.701108 4.101389 1.422406 2.187808 3.358242 3.340745 3.985422 5.002167 2.226717 0.000000 2.511064 2.968046 1.359361 5.705911 6.324363 3.570934 4.544794 4.742985 4.246329 5.821452 6.660784 3.621413 2.429710 0.000000 3.238045 3.756282 2.004488 5.491444 6.250056 4.001476 4.877568 4.225095 3.582795 5.440767 6.166615 4.233878 2.725453 1.019702 0.000000 2.720686 2.788634 1.999478 6.562289 7.164890 4.257353 5.296770 5.711836 5.143406 6.771479 7.588308 4.029855 3.299553 1.014046 1.700926 0.000000 4.614822 5.439106 4.474365 1.330486 2.078653 3.488007 3.348857 3.090543 3.024353 2.531097 2.946311 4.078995 3.724807 5.374602 5.140498 6.106502 0.000000 4.504278 5.196217 4.687479 2.136831 2.443580 3.556719 3.449991 4.136986 4.031527 3.535606 3.948911 3.848437 4.106474 5.718163 5.624427 6.333606 1.092812 0.000000 6.324112 7.398004 5.694358 2.419757 2.559839 4.443319 3.781504 2.297083 3.344519 1.417690 2.080090 5.666621 4.342281 6.378432 6.117243 7.369072 3.678786 4.543600 0.000000 7.068220 8.130038 6.543076 2.745349 2.623185 5.105629 4.317164 3.146770 4.150754 1.978014 2.272118 6.290886 5.182001 7.293228 7.045818 8.273446 4.052504 4.827629 0.965429 0.000000 6.096169 7.114065 5.019796 3.695425 4.402339 4.847180 4.724285 1.336232 2.056836 2.407798 2.863587 5.996432 3.984509 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3.704044 1.868426 2.238555 0.980631 0.000000 C8H14N3O7P(1+,2) 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 0 0 0 0 0 0 281.075261 AuxInfo=1/0/N:1,6,30,3,14,12,13,32;4,17,8,10,21,19,24,26,29,23,28/E:;(7,8)/CRV:1.3,2.3,3.3,4.3,6.2;1.3,2.3,3.3,9.1,11.4/rA:33nC3HC3C3HC3HC3HCHN2NNHHC3HOHOHOOHOHP4O1C3HOH/rB:s1;s1;;s4;;s6;;s8;s4s8;s10;s1s6;s3s6;s3;s14;s14;s4;s17;s10;s19;s8;s21;s17;;s24;;s26;s23s24s26;s28;s13;s30;s30;s32;/rC:-2.6235,-1.5908,1.0122;-3.7085,-1.6003,1.0864;-1.873,-1.7072,-.1296;1.8306,.8866,1.5577;2.1254,.5132,2.5408;-.6017,-1.6092,1.7508;.3061,-1.5736,2.3518;2.1073,.0488,-.8141;1.2755,.537,-1.3232;2.7788,.5991,.4165;3.3001,1.5354,.1237;-1.8128,-1.5437,2.1452;-.5291,-1.7212,.3344;-2.1791,-1.9048,-1.4389;-1.7066,-1.2667,-2.0784;-3.1721,-1.9994,-1.6215;.7095,1.5966,1.464;.044,1.7928,2.3082;3.7197,-.4001,.764;4.4175,-.0352,1.3223;2.8496,-.7669,-1.5679;3.651,-.9944,-1.0507;.3382,2.1703,.2725;-1.4451,3.2135,-1.0382;-1.8355,3.1868,-1.9235;-2.0321,1.5269,.7626;-2.4119,.6287,.7947;-1.0562,1.8012,-.4557;-.928,.6938,-1.4335;.6108,-1.8779,-.3398;1.5181,-2.0466,.2513;.5704,-2.1261,-1.6034;1.4716,-2.0731,-1.9866; 0.4136484 0.3497003 0.2723959 0.7535 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 and R2 ints in memory in canonical form, NReq=3397586663. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 96 vectors produced by pass 0 Test12= 4.03D-14 1.00D-09 XBig12= 2.07D-01 8.53D-02. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 4.03D-14 1.00D-09 XBig12= 3.66D-02 3.95D-02. 96 vectors produced by pass 2 Test12= 4.03D-14 1.00D-09 XBig12= 7.31D-04 4.17D-03. 96 vectors produced by pass 3 Test12= 4.03D-14 1.00D-09 XBig12= 9.23D-06 4.10D-04. 96 vectors produced by pass 4 Test12= 4.03D-14 1.00D-09 XBig12= 8.72D-08 6.18D-05. 96 vectors produced by pass 5 Test12= 4.03D-14 1.00D-09 XBig12= 7.47D-10 3.20D-06. 96 vectors produced by pass 6 Test12= 4.03D-14 1.00D-09 XBig12= 5.77D-12 1.79D-07. 55 vectors produced by pass 7 Test12= 4.03D-14 1.00D-09 XBig12= 3.62D-14 1.44D-08. 2 vectors produced by pass 8 Test12= 4.03D-14 1.00D-09 XBig12= 2.66D-16 1.55D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 729 with 102 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 207.433 10.368 151.095 -13.173 2.188 184.966 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 C H C C H C H C H C H N N N H H C H O H O H O O H O H P O C H O H 13 1 13 13 1 13 1 13 1 13 1 14 14 14 1 1 13 1 17 1 17 1 17 17 1 17 1 31 17 13 1 17 1 0.00143 -0.00026 -0.00316 0.01837 -0.00027 -0.00110 -0.00018 0.14671 -0.00615 -0.02393 0.01527 0.00160 0.00734 0.00089 -0.00001 -0.00012 -0.00147 0.00010 0.00303 -0.00052 0.04439 -0.00190 0.00153 -0.00001 0.00000 0.00010 -0.00004 -0.00040 -0.00219 0.00638 0.00556 0.03016 -0.00066 1.60714 -1.17708 -3.54806 20.64677 -1.21430 -1.24008 -0.82177 164.93489 -27.47553 -26.90502 68.26286 0.51667 2.37092 0.28845 -0.04396 -0.52718 -1.64855 0.42991 -1.83536 -2.30698 -26.90903 -8.50926 -0.92742 0.00657 0.00504 -0.06084 -0.16390 -0.72717 1.32800 7.17249 24.87257 -18.28474 -2.93470 0.57347 -0.42001 -1.26603 7.36728 -0.43329 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-0.0023 -0.0011 0.0034 0.165 0.081 -0.246 0.059 0.029 -0.088 0.055 0.027 -0.082 29 O 17 0.6644 0.1935 0.7219 0.7455 -0.104 -0.6583 -0.0524 0.9756 -0.2134 -0.0719 -0.0664 0.1383 -9.648 -8.909 18.557 -3.443 -3.179 6.622 -3.218 -2.972 6.19 30 C 13 -0.5487 0.3409 0.7634 0.7477 -0.2083 0.6305 0.3739 0.9167 -0.1406 -0.0195 0.0021 0.0174 -10.421 1.121 9.3 -3.718 0.4 3.318 -3.476 0.374 3.102 31 H 1 0.3654 0.041 0.93 0.9091 0.199 -0.366 -0.2001 0.9791 0.0354 -0.1756 -0.172 0.3476 12.706 12.443 -25.149 4.534 4.44 -8.974 4.238 4.15 -8.389 32 O 17 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 6 1 6 6 1 6 1 6 1 6 1 7 7 7 1 1 6 1 8 1 8 1 8 8 1 8 1 15 8 6 1 8 1 -0.000014069 0.000002254 0.000027531 -0.000007340 -0.000009005 0.000001526 0.000069110 -0.000022359 -0.000015543 -0.000016224 -0.000069980 0.000058810 -0.000016781 -0.000047676 -0.000020303 0.000007058 -0.000014012 -0.000045652 0.000008516 0.000011460 0.000013957 0.000134182 -0.000080221 -0.000009266 -0.000028143 0.000024126 -0.000007904 0.000052322 0.000016179 0.000026346 -0.000038704 0.000007566 -0.000041102 -0.000027570 0.000004343 -0.000005157 -0.000108312 0.000015741 0.000027754 0.000034428 0.000032702 0.000034779 -0.000013118 0.000001071 0.000015307 -0.000002969 0.000004190 -0.000004463 0.000016853 0.000012207 -0.000020633 0.000000331 0.000012547 0.000002070 0.000012526 0.000038721 0.000048734 0.000010992 -0.000011726 -0.000018047 -0.000151374 0.000039999 -0.000005586 0.000054674 -0.000025149 0.000045783 -0.000019468 0.000029041 -0.000010733 -0.000020303 -0.000003652 -0.000003350 0.000035611 0.000003747 -0.000008007 0.000086593 0.000029698 0.000013073 -0.000033627 0.000002984 -0.000010378 -0.000012427 0.000029878 0.000039362 -0.000051570 -0.000114555 -0.000034843 0.000004494 0.000071179 0.000039033 0.000048803 0.000041868 -0.000006867 -0.000067918 -0.000030693 -0.000035640 0.000053424 -0.000002472 -0.000090588 0.000151374 0.000041243 0.7535 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.7535 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.7535 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.7535 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.7535 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.7535 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 9 -1343.94573547 0.7535 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.000 0.000 0.000 0.000 0.000 0.000 209.950 7.889 150.152 -13.626 4.042 184.256 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 C H C C H C H C H C H N N N H H C H O H O H O O H O H P O C H O H 13 1 13 13 1 13 1 13 1 13 1 14 14 14 1 1 13 1 17 1 17 1 17 17 1 17 1 31 17 13 1 17 1 0.00131 -0.00025 -0.00299 0.02128 -0.00025 -0.00111 -0.00018 0.14767 -0.00591 -0.02371 0.01507 0.00163 0.00678 0.00093 -0.00000 -0.00012 -0.00140 0.00009 0.00104 -0.00052 0.04518 -0.00193 0.00117 -0.00001 0.00000 0.00009 -0.00004 -0.00039 -0.00227 0.00716 0.00525 0.02964 -0.00063 1.46975 -1.12960 -3.35710 23.92357 -1.10990 -1.24947 -0.81304 166.01485 -26.42132 -26.65793 67.37503 0.52553 2.19052 0.29988 -0.02158 -0.52616 -1.57873 0.40588 -0.63271 -2.33387 -27.38984 -8.60481 -0.70724 0.00566 0.00295 -0.05430 -0.15848 -0.70231 1.37673 8.04396 23.48391 -17.96576 -2.81353 0.52444 -0.40307 -1.19790 8.53652 -0.39604 -0.44584 -0.29011 59.23823 -9.42779 -9.51221 24.04109 0.18752 0.78163 0.10700 -0.00770 -0.18775 -0.56333 0.14483 -0.22577 -0.83278 -9.77338 -3.07041 -0.25236 0.00202 0.00105 -0.01937 -0.05655 -0.25060 0.49125 2.87029 8.37964 -6.41063 -1.00394 0.49025 -0.37679 -1.11981 7.98004 -0.37022 -0.41678 -0.27120 55.37659 -8.81321 -8.89213 22.47389 0.17530 0.73068 0.10003 -0.00720 -0.17551 -0.52661 0.13539 -0.21105 -0.77850 -9.13627 -2.87026 -0.23591 0.00189 0.00098 -0.01811 -0.05286 -0.23427 0.45923 2.68318 7.83339 -5.99273 -0.93849 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 -0.005093 0.002811 0.004518 -0.009665 -0.003295 -0.004060 -0.001607 -0.085619 0.026114 0.010829 -0.002394 -0.013860 -0.046817 -0.001304 0.003447 0.002256 -0.000008 -0.000712 -0.000137 0.002086 -0.062259 0.024321 0.001035 0.000591 0.000411 0.001979 0.001542 0.001742 0.000587 -0.068697 -0.001502 -0.158346 0.006033 0.013946 -0.001013 -0.002903 -0.004739 -0.002628 0.005271 -0.002596 0.229833 -0.006225 -0.007416 0.002934 0.027293 0.099104 0.007457 -0.002541 -0.001114 -0.003293 -0.000066 0.010184 -0.002667 0.107490 -0.013723 0.001572 0.000594 0.000329 -0.000321 -0.000123 0.000705 0.001075 0.127009 0.011117 0.330408 0.000244 -0.008853 -0.001798 -0.001614 0.014404 0.005924 -0.001211 0.004203 -0.144215 -0.019888 -0.003413 -0.000540 -0.013433 -0.052288 -0.006153 -0.000905 -0.001142 0.003301 0.000778 -0.010047 0.000581 -0.045231 -0.010598 -0.002607 -0.001185 -0.000741 -0.001659 -0.001419 -0.002446 -0.001663 -0.058312 -0.009615 -0.172062 -0.006277 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 0.000484 0.000205 0.001724 -0.001189 0.000536 0.000493 0.001135 0.399161 -0.012226 0.011025 0.007570 0.000374 0.020024 -0.001531 0.000535 0.000597 -0.004770 -0.001029 -0.007375 0.000025 0.337393 -0.011551 -0.004433 -0.001377 -0.001174 -0.000312 -0.001177 -0.003051 -0.002113 0.000154 0.010541 -0.073653 0.008063 -0.000844 -0.000356 0.000458 -0.006805 0.000851 -0.003315 -0.001469 -0.238770 0.024874 0.007707 0.005751 -0.001667 -0.003055 0.001033 0.002045 0.000878 -0.003033 -0.001378 0.011944 0.005036 -0.247548 0.011911 -0.001607 0.000123 0.000406 -0.001145 -0.001168 -0.000839 0.000998 -0.002678 0.007639 -0.001696 -0.006303 -0.000668 -0.000103 0.000981 0.013271 0.001611 -0.000941 -0.001412 -0.351390 -0.032232 0.005732 0.003996 -0.002965 -0.014702 0.001793 -0.000201 0.000204 0.003353 0.002039 -0.006273 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1.41466 1.43817 1.44541 1.45530 1.45952 1.47326 1.48301 1.50669 1.53153 1.53873 1.56486 1.57583 1.58589 1.60084 1.60424 1.61484 1.62964 1.64782 1.65375 1.66847 1.67531 1.68184 1.69495 1.70135 1.72197 1.73693 1.74602 1.75423 1.75946 1.78651 1.80404 1.81068 1.81795 1.84130 1.84562 1.85247 1.87416 1.88848 1.90338 1.93818 1.94291 1.96184 1.97892 1.98471 2.00796 2.01308 2.04992 2.07108 2.09038 2.10435 2.10537 2.12380 2.12838 2.14703 2.15054 2.17435 2.21752 2.22145 2.23613 2.26576 2.28115 2.29948 2.31003 2.33668 2.34903 2.38271 2.42330 2.46930 2.50077 2.51355 2.53409 2.54324 2.55141 2.57006 2.58224 2.59966 2.60574 2.64297 2.65808 2.66062 2.66663 2.68140 2.69650 2.72726 2.73237 2.75093 2.76120 2.79038 2.79331 2.80750 2.81641 2.81941 2.83437 2.83775 2.84433 2.87995 2.90788 2.91312 2.92117 2.93346 2.93731 2.97227 2.98082 2.98658 3.00104 3.03251 3.12639 3.13002 3.14525 3.15471 3.20997 3.21089 3.24975 3.26851 3.28738 3.30397 3.32798 3.34999 3.37800 3.43410 3.58008 3.62067 3.62351 3.64654 3.66566 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1.68582 1.70096 1.71107 1.72907 1.73900 1.75011 1.76148 1.77055 1.79345 1.80544 1.81435 1.82408 1.84361 1.84762 1.85358 1.88006 1.89068 1.90650 1.94330 1.95238 1.96706 1.98030 1.98798 2.01259 2.02091 2.05662 2.07235 2.09124 2.10868 2.11283 2.12407 2.13357 2.14872 2.15633 2.18734 2.21961 2.22293 2.24518 2.26915 2.28717 2.30328 2.31206 2.33751 2.35090 2.38379 2.43857 2.47237 2.50201 2.51487 2.53491 2.54916 2.55641 2.57367 2.58493 2.59990 2.60605 2.64487 2.65995 2.66345 2.66891 2.68653 2.70464 2.72901 2.74060 2.75143 2.76863 2.79154 2.79648 2.81063 2.81916 2.82390 2.83504 2.83973 2.85003 2.88409 2.91017 2.91746 2.92257 2.93370 2.94093 2.97327 2.98284 2.98915 3.00249 3.03313 3.13021 3.13144 3.15300 3.16484 3.21112 3.21218 3.25102 3.27164 3.29845 3.30638 3.32890 3.35199 3.37866 3.43647 3.58008 3.62072 3.62724 3.64839 3.66823 2-A. 0.2059 0.0241 0.9783 0.9782 -0.0323 -0.2051 0.0267 0.9992 -0.0302 -0.009 -0.0049 0.014 -1.214 -0.662 1.876 -0.433 -0.236 0.669 -0.405 -0.221 0.626 1 C 13 0.0714 0.1061 0.9918 -0.0626 0.9928 -0.1017 0.9955 0.0549 -0.0775 -0.0018 -0.001 0.0028 -0.979 -0.542 1.52 -0.349 -0.193 0.543 -0.326 -0.181 0.507 2 H 1 -0.1683 0.9026 -0.3962 -0.1803 0.367 0.9126 0.9691 0.225 0.101 -0.0037 -0.0013 0.005 -0.491 -0.176 0.666 -0.175 -0.063 0.238 -0.164 -0.059 0.222 3 C 13 0.6485 -0.6121 0.4526 0.7341 0.6601 -0.1591 -0.2014 0.4354 0.8774 -0.0133 -0.0093 0.0226 -1.784 -1.243 3.026 -0.636 -0.443 1.08 -0.595 -0.414 1.009 4 C 13 0.87 -0.4931 0.0057 0.4835 0.8507 -0.2063 0.0969 0.1822 0.9785 -0.0036 -0.0027 0.0063 -1.917 -1.448 3.366 -0.684 -0.517 1.201 -0.64 -0.483 1.123 5 H 1 0.8343 0.0094 0.5512 -0.5387 0.2265 0.8115 0.1173 0.974 -0.1941 -0.0062 7.0E-4 0.0055 -0.838 0.098 0.74 -0.299 0.035 0.264 -0.28 0.033 0.247 6 C 13 -0.5041 0.8614 0.0629 0.8267 0.4601 0.3239 -0.2501 -0.2153 0.944 -0.0034 -0.0016 0.0049 -1.795 -0.828 2.622 -0.64 -0.295 0.936 -0.599 -0.276 0.875 7 H 1 0.8065 -0.5876 -0.0654 0.3096 0.3255 0.8934 0.5037 0.7408 -0.4444 -0.3571 -0.355 0.7121 -47.919 -47.635 95.554 -17.099 -16.997 34.096 -15.984 -15.889 31.873 8 C 13 -0.176 0.5677 0.8042 0.6315 0.6918 -0.3502 0.7551 -0.4462 0.4803 -0.0481 -0.0011 0.0492 -25.658 -0.571 26.229 -9.155 -0.204 9.359 -8.559 -0.191 8.749 9 H 1 -0.3282 0.9044 -0.2728 -0.4536 0.1024 0.8853 0.8286 0.4143 0.3766 -0.0131 -0.0067 0.0198 -1.764 -0.899 2.663 -0.629 -0.321 0.95 -0.588 -0.3 0.888 10 C 13 0.8296 -0.4062 -0.3832 0.0679 -0.6077 0.7913 0.5542 0.6825 0.4765 -0.0088 -0.0031 0.0119 -4.672 -1.662 6.334 -1.667 -0.593 2.26 -1.558 -0.554 2.113 11 H 1 0.7302 0.041 0.682 -0.6831 0.0612 0.7278 0.012 0.9973 -0.0727 -0.0154 -0.0121 0.0275 -0.594 -0.467 1.061 -0.212 -0.167 0.379 -0.198 -0.156 0.354 12 N 14 0.2413 0.0615 0.9685 0.9612 -0.1525 -0.2298 0.1336 0.9864 -0.0959 -0.054 -0.0493 0.1032 -2.082 -1.9 3.982 -0.743 -0.678 1.421 -0.694 -0.634 1.328 13 N 14 -0.2271 -0.1468 0.9627 0.9622 0.1189 0.2451 -0.1505 0.982 0.1142 -0.0067 -0.0012 0.0079 -0.257 -0.047 0.305 -0.092 -0.017 0.109 -0.086 -0.016 0.102 14 N 14 -0.1845 0.932 0.312 -0.3197 -0.3571 0.8776 0.9294 0.0622 0.3638 -0.0027 -0.0016 0.0043 -1.448 -0.837 2.285 -0.517 -0.299 0.815 -0.483 -0.279 0.762 15 H 1 -0.168 -0.3397 0.9254 -0.2352 0.9255 0.297 0.9573 0.1678 0.2353 -0.0014 -0.0012 0.0026 -0.734 -0.64 1.375 -0.262 -0.229 0.491 -0.245 -0.214 0.459 16 H 1 0.5347 0.8369 -0.1171 0.6428 -0.3128 0.6993 -0.5486 0.4492 0.7052 -0.0068 -0.001 0.0078 -0.914 -0.132 1.046 -0.326 -0.047 0.373 -0.305 -0.044 0.349 17 C 13 -0.2179 0.697 -0.6831 0.889 0.4306 0.1558 -0.4028 0.5733 0.7135 -0.0017 -0.0015 0.0032 -0.93 -0.774 1.704 -0.332 -0.276 0.608 -0.31 -0.258 0.568 18 H 1 -0.5407 0.0454 0.84 0.6468 0.6609 0.3806 -0.5379 0.7491 -0.3867 -0.0181 -6.0E-4 0.0187 1.308 0.047 -1.354 0.467 0.017 -0.483 0.436 0.016 -0.452 19 O 17 -0.6479 0.1139 0.7532 0.0806 0.9935 -0.0808 0.7574 -0.0083 0.6528 -0.0038 -0.0027 0.0064 -2.013 -1.416 3.428 -0.718 -0.505 1.223 -0.671 -0.472 1.144 20 H 1 -0.3113 0.7226 0.6171 0.8055 -0.1439 0.5749 0.5042 0.6761 -0.5373 -0.3546 -0.2992 0.6539 25.662 21.651 -47.314 9.157 7.726 -16.883 8.56 7.222 -15.782 21 O 17 0.054 0.8096 0.5844 -0.4111 -0.5153 0.752 0.91 -0.2809 0.305 -0.0199 -0.0119 0.0319 -10.635 -6.374 17.009 -3.795 -2.274 6.069 -3.547 -2.126 5.674 22 H 1 -0.0842 -0.4107 0.9079 0.7453 0.5788 0.331 -0.6614 0.7045 0.2573 -0.0033 -0.0031 0.0064 0.236 0.226 -0.462 0.084 0.081 -0.165 0.079 0.075 -0.154 23 O 17 0.1162 0.2413 0.9635 0.7037 0.6645 -0.2513 -0.7009 0.7072 -0.0926 -0.0012 -8.0E-4 0.002 0.09 0.054 -0.144 0.032 0.019 -0.052 0.03 0.018 -0.048 24 O 17 0.0817 0.4063 0.9101 0.7135 0.6137 -0.338 0.6959 -0.677 0.2397 -9.0E-4 -8.0E-4 0.0017 -0.481 -0.422 0.904 -0.172 -0.151 0.322 -0.161 -0.141 0.301 25 H 1 0.2456 -0.2399 0.9392 0.225 0.9566 0.1855 0.9429 -0.1657 -0.2889 -0.0021 -3.0E-4 0.0024 0.152 0.021 -0.173 0.054 0.007 -0.062 0.051 0.007 -0.058 26 O 17 0.3837 0.244 0.8906 0.2944 0.8818 -0.3684 0.8753 -0.4035 -0.2665 -0.0019 -5.0E-4 0.0024 -1.023 -0.278 1.302 -0.365 -0.099 0.465 -0.341 -0.093 0.434 27 H 1 0.381 0.3326 0.8627 0.5178 0.6963 -0.4971 0.766 -0.6361 -0.0931 -0.0028 -0.0016 0.0044 -0.61 -0.336 0.946 -0.218 -0.12 0.338 -0.203 -0.112 0.316 28 P 31 -0.4642 -0.1807 0.8671 0.5842 0.6734 0.4531 -0.6657 0.7169 -0.207 -0.0021 -0.0011 0.0032 0.152 0.078 -0.23 0.054 0.028 -0.082 0.051 0.026 -0.077 29 O 17 0.6313 0.1796 0.7545 0.7755 -0.1509 -0.613 0.0038 0.9721 -0.2346 -0.0719 -0.0666 0.1385 -9.642 -8.939 18.581 -3.441 -3.189 6.63 -3.216 -2.982 6.198 30 C 13 -0.5418 0.3902 0.7444 0.7233 -0.2347 0.6494 0.4281 0.8903 -0.1551 -0.0196 0.0019 0.0177 -10.452 1.033 9.419 -3.729 0.369 3.361 -3.486 0.345 3.142 31 H 1 0.2969 0.0348 0.9543 0.9437 0.142 -0.2987 -0.1459 0.9893 0.0093 -0.1724 -0.1689 0.3413 12.476 12.221 -24.697 4.452 4.361 -8.813 4.162 4.076 -8.238 32 O 17 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.1977 -2.1918 -1.7113 5.0352 -66.2479 -103.0941 -103.7636 -3.4210 14.2186 0.1316 24.7873 -12.0589 -12.7284 -3.4210 14.2186 0.1316 67.6364 4.6151 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 2-A -1343.9457355 0.753454 0. 0.75001 5.256E-9 7.665E-7 18.7286656,-9.1688564,-9.5598092,-1.4027592,10.3702643,0.6201038 C01 [X(C8H14N3O7P1)] 1.6871865 -0.769406 -0.6969948 0.|0.|0.|0.|0.|0. 0.000000394 0.000000314 0.000001481 0.000000439 0.000000315 0.000001942 -0.000000194 0.000000300 0.000001482 0.000000784 0.000000236 -0.000000945 0.000000957 0.000000086 -0.000001031 0.000000789 0.000000103 0.000000468 0.000001057 0.000000323 0.000000049 -0.000000072 0.000000596 -0.000000919 -0.000000089 0.000000619 -0.000000630 0.000000346 -0.000000484 -0.000001294 -0.000000560 0.000000231 -0.000001542 0.000000763 0.000000369 0.000001017 0.000000110 -0.000000039 0.000000783 -0.000000635 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AuxInfo=1/0/N:1,6,30,3,14,12,13,32;4,17,8,10,21,19,24,26,29,23,28/E:;(7,8)/CRV:1.3,2.3,3.3,4.3,6.2;1.3,2.3,3.3,9.1,11.4/rA:33nC3HC3C3HC3HC3HCHN2NNHHC3HOHOHOOHOHP4O1C3HOH/rB:s1;s1;;s4;;s6;;s8;s4s8;s10;s1s6;s3s6;s3;s14;s14;s4;s17;s10;s19;s8;s21;s17;;s24;;s26;s23s24s26;s28;s13;s30;s30;s32;/rC:-2.537,-1.7346,1.0006;-3.6199,-1.7978,1.0798;-1.7883,-1.794,-.1466;1.7959,.9439,1.5704;2.1139,.5673,2.5451;-.5125,-1.6692,1.7291;.3959,-1.6008,2.3263;2.099,.1638,-.8177;1.2419,.6206,-1.3138;2.7504,.7233,.4196;3.2244,1.6887,.1417;-1.7231,-1.6693,2.1304;-.4427,-1.7517,.3105;-2.092,-1.9822,-1.458;-1.6543,-1.3106,-2.0878;-3.0803,-2.1211,-1.6375;.6415,1.6007,1.4952;-.0279,1.7493,2.3461;3.7402,-.2357,.744;4.4227,.1522,1.3056;2.8754,-.6014,-1.59;3.6897,-.7994,-1.081;.2363,2.1775,.3164;-1.6025,3.1574,-.9663;-1.9962,3.1281,-1.8501;-2.0975,1.4119,.8059;-2.4335,.496,.8232;-1.1429,1.755,-.4118;-.9672,.6731,-1.4105;.6996,-1.841,-.3719;1.6173,-1.9766,.2116;.664,-2.0679,-1.6397;1.5594,-1.9646,-2.0262; Gaussian 16 GINC-EXP-7-01 YUMCAO Title Card Required ES64L-G16RevC.01 93 C1[X(C8H14N3O7P)] UM062X def2SVP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UM062X/def2SVPFreq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 281.075261 AuxInfo=1/0/N:1,6,30,3,14,12,13,32;4,17,8,10,21,19,24,26,29,23,28/E:;(7,8)/CRV:1.3,2.3,3.3,4.3,6.2;1.3,2.3,3.3,9.1,11.4/rA:33nC3HC3C3HC3HC3HCHN2NNHHC3HOHOHOOHOHP4O1C3HOH/rB:s1;s1;;s4;;s6;;s8;s4s8;s10;s1s6;s3s6;s3;s14;s14;s4;s17;s10;s19;s8;s21;s17;;s24;;s26;s23s24s26;s28;s13;s30;s30;s32;/rC:-2.537,-1.7346,1.0006;-3.6199,-1.7978,1.0798;-1.7883,-1.794,-.1466;1.7959,.9439,1.5704;2.1139,.5673,2.5451;-.5125,-1.6692,1.7291;.3959,-1.6008,2.3263;2.099,.1638,-.8177;1.2419,.6206,-1.3138;2.7504,.7233,.4196;3.2244,1.6887,.1417;-1.7231,-1.6693,2.1304;-.4427,-1.7517,.3105;-2.092,-1.9822,-1.458;-1.6543,-1.3106,-2.0878;-3.0803,-2.1211,-1.6375;.6415,1.6007,1.4952;-.0279,1.7493,2.3461;3.7402,-.2357,.744;4.4227,.1522,1.3056;2.8754,-.6014,-1.59;3.6897,-.7994,-1.081;.2363,2.1775,.3164;-1.6025,3.1574,-.9663;-1.9962,3.1281,-1.8501;-2.0975,1.4119,.8059;-2.4335,.496,.8232;-1.1429,1.755,-.4118;-.9672,.6731,-1.4105;.6996,-1.841,-.3719;1.6173,-1.9766,.2116;.664,-2.0679,-1.6397;1.5594,-1.9646,-2.0262; Title Card Required Redundant internal coordinates found in file. (old form). Charge = 1 Multiplicity = 2 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 3 3 4 4 4 6 6 6 8 8 8 8 10 10 13 14 14 17 17 19 21 21 23 24 24 26 26 28 30 30 32 2 3 12 13 14 5 10 17 7 12 13 9 10 21 30 11 19 30 15 16 18 23 20 22 33 28 25 28 27 28 29 31 32 33 1.0876 1.3713 1.394 1.4218 1.3591 1.0922 1.5113 1.3303 1.0893 1.2753 1.4227 1.0906 1.5061 1.3359 2.4852 1.1109 1.4158 1.3336 1.0195 1.014 1.0928 1.3735 0.9653 0.9805 1.9443 1.6159 0.968 1.5765 0.9757 1.5849 1.4828 1.096 1.2884 0.9806 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 2 2 3 1 1 13 5 5 10 7 7 12 9 9 9 10 10 21 4 4 4 8 8 11 1 3 3 6 3 3 15 4 4 18 10 8 8 22 17 25 27 23 23 23 24 24 26 8 8 8 13 13 31 30 21 1 1 1 3 3 3 4 4 4 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 12 13 13 13 14 14 14 17 17 17 19 21 21 21 23 24 26 28 28 28 28 28 28 30 30 30 30 30 30 32 33 3 12 12 13 14 14 10 17 17 12 13 13 10 21 30 21 30 30 8 11 19 11 19 19 6 6 30 30 15 16 16 18 23 23 20 22 33 33 28 28 28 24 26 29 26 29 29 13 31 32 31 32 32 33 32 127.0172 121.6748 111.1775 104.2679 133.7257 121.7255 116.4449 118.2496 125.2449 128.2502 120.6205 111.1217 123.9147 115.7023 88.6784 115.8739 113.3204 88.2172 113.9969 109.4609 111.4622 107.5707 103.8252 110.3435 107.4123 106.0146 130.0969 123.7939 114.136 114.0524 113.5327 123.689 120.7861 115.4987 110.8226 107.3518 97.9271 122.4786 121.9246 114.3791 115.1018 100.0642 102.9721 113.1513 106.6912 116.5313 115.5243 121.336 73.9631 88.9149 116.9396 119.4533 121.6848 110.1227 127.1146 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 2 2 12 12 2 3 1 1 14 14 1 1 13 13 5 5 5 17 17 17 5 5 10 10 7 13 7 7 12 12 9 9 9 21 21 21 30 30 30 9 9 10 10 30 30 9 9 9 10 10 10 21 21 21 4 8 11 3 3 3 6 6 6 4 18 8 22 17 17 17 25 25 25 27 27 27 8 13 31 30 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 13 13 13 13 13 13 17 17 21 21 23 23 23 24 24 24 26 26 26 30 30 30 32 3 3 3 3 12 12 13 13 13 13 14 14 14 14 10 10 10 10 10 10 17 17 17 17 12 12 13 13 13 13 10 10 10 10 10 10 10 10 10 21 21 21 21 21 21 30 30 30 30 30 30 30 30 30 19 19 19 30 30 30 30 30 30 23 23 33 33 28 28 28 28 28 28 28 28 28 32 32 32 33 13 14 13 14 6 6 6 30 6 30 15 16 15 16 8 11 19 8 11 19 18 23 18 23 1 1 3 30 3 30 4 11 19 4 11 19 4 11 19 22 33 22 33 22 33 13 31 32 13 31 32 13 31 32 20 20 20 8 31 32 8 31 32 28 28 32 32 24 26 29 23 26 29 23 24 29 33 33 33 21 -176.3392 -2.5899 -0.4735 173.2758 176.9068 0.7852 0.0268 176.5267 -174.6654 1.8345 131.8619 -0.9122 -55.2645 171.9614 132.2346 -107.2504 15.1006 -50.6578 69.8573 -167.7917 -2.6448 175.4085 -179.7049 -1.6516 178.2374 -0.7527 -178.6093 4.6122 0.4692 -176.3094 54.7064 -66.8606 176.1731 -150.2095 88.2235 -28.7427 -50.3385 -171.9054 71.1283 168.9379 -63.3624 11.7682 139.4679 -103.3884 24.3113 -57.6879 -169.8288 66.663 69.0254 -43.1154 -166.6237 -173.4566 74.4026 -49.1057 -77.7098 159.1442 44.1318 104.5665 -168.4933 -3.9976 -79.4826 7.4576 171.9533 120.1678 -61.6267 -8.4126 108.0478 143.1827 33.2921 -92.1165 140.7469 -112.3215 18.4087 -119.618 135.5321 4.2365 45.0492 170.9694 -25.2935 -40.3709 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. saddle point 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. -0.00030 0.00057 0.00094 0.00297 0.00417 0.00476 0.00564 0.00643 0.00758 0.00931 0.01050 0.01365 0.01456 0.01485 0.01765 0.01936 0.01942 0.01978 0.02233 0.02489 0.02775 0.02898 0.03735 0.03860 0.04288 0.04490 0.04697 0.05370 0.06333 0.06558 0.06911 0.07273 0.08194 0.08684 0.09308 0.09915 0.10541 0.10559 0.11251 0.11754 0.11801 0.12822 0.13341 0.13662 0.14263 0.15035 0.15137 0.15673 0.16078 0.17560 0.17908 0.19169 0.19504 0.20080 0.21664 0.24327 0.24786 0.25381 0.30354 0.31453 0.32306 0.34273 0.35535 0.35904 0.36387 0.36688 0.37508 0.37646 0.37826 0.38101 0.40221 0.41085 0.42212 0.43330 0.44023 0.44798 0.45891 0.46641 0.47162 0.47649 0.49074 0.49684 0.51358 0.53672 0.53853 0.54032 0.54765 0.62526 0.64857 0.67140 0.67651 1.04001 1.51486 R15 R25 D75 D74 D76 1 0.36862 -0.28913 -0.26416 -0.26144 -0.25488 D16 D19 D17 D20 A55 Angle between quadratic step and forces= 93.16 degrees. 1 2 0.00040180 0.00000020 0.00000007 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 2.05528 2.59138 2.63425 2.68679 2.56834 2.06393 2.85593 2.51393 2.05849 2.41003 2.68850 2.06095 2.84602 2.52450 4.69642 2.09925 2.67550 2.52011 1.92649 1.91625 2.06505 2.59556 1.82413 1.85295 3.67427 3.05353 1.82916 2.97917 1.84380 2.99498 2.80214 2.07107 2.43476 1.85312 2.21687 2.12363 1.94041 1.81982 2.33395 2.12451 2.03235 2.06385 2.18594 2.23839 2.10522 1.93944 2.16272 2.01939 1.54773 2.02238 1.97781 1.53968 1.98962 1.91045 1.94538 1.87746 1.81209 1.92586 1.87470 1.85030 2.27062 2.16061 1.99205 1.99059 1.98152 2.15878 2.10811 2.01583 1.93422 1.87364 1.70915 2.13766 2.12799 1.99629 2.00891 1.74645 1.79720 1.97486 1.86211 2.03385 2.01628 2.11771 1.29090 1.55186 2.04098 2.08485 2.12380 1.92200 2.21857 -3.07770 -0.04520 -0.00826 3.02423 3.08761 0.01370 0.00047 3.08097 -3.04849 0.03202 2.30142 -0.01592 -0.96455 3.00129 2.30793 -1.87187 0.26356 -0.88414 1.21924 -2.92852 -0.04616 3.06146 -3.13644 -0.02883 3.11083 -0.01314 -3.11732 0.08050 0.00819 -3.07718 0.95481 -1.16694 3.07480 -2.62165 1.53979 -0.50166 -0.87857 -3.00032 1.24142 2.94852 -1.10588 0.20539 2.43417 -1.80447 0.42431 -1.00684 -2.96407 1.16349 1.20472 -0.75251 -2.90813 -3.02739 1.29857 -0.85706 -1.35629 2.77759 0.77025 1.82503 -2.94076 -0.06977 -1.38723 0.13016 3.00115 2.09732 -1.07559 -0.14683 1.88579 2.49901 0.58106 -1.60774 2.45650 -1.96038 0.32129 -2.08773 2.36548 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-0.00007 -0.00001 0.00003 -0.00045 0.00002 0.00000 -0.00003 -0.00005 -0.00004 0.00001 0.00003 -0.00000 0.00005 0.00002 -0.00003 0.00000 -0.00006 -0.00002 -0.00072 -0.00089 -0.00079 -0.00068 -0.00085 -0.00075 0.00004 0.00008 -0.00000 0.00003 0.00003 0.00001 -0.00005 -0.00001 -0.00003 0.00000 0.00019 0.00029 0.00027 0.00003 0.00013 0.00011 0.00041 0.00052 0.00050 -0.00008 0.00021 0.00010 0.00039 -0.00028 0.00000 -0.00002 -0.00022 -0.00007 -0.00019 -0.00039 -0.00024 -0.00006 -0.00025 -0.00011 -0.00001 -0.00003 0.00005 -0.00012 0.00026 -0.00012 -0.00016 0.00022 -0.00016 -0.00004 -0.00000 0.00022 0.00028 0.00017 0.00018 0.00018 0.00027 0.00031 0.00031 0.00057 0.00058 0.00056 0.00034 0.00018 -0.00022 -0.00018 2.05528 2.59139 2.63424 2.68677 2.56835 2.06392 2.85593 2.51392 2.05849 2.41004 2.68847 2.06098 2.84604 2.52443 4.69558 2.09925 2.67546 2.52017 1.92649 1.91625 2.06505 2.59556 1.82413 1.85297 3.67495 3.05354 1.82916 2.97916 1.84381 2.99497 2.80215 2.07106 2.43483 1.85309 2.21686 2.12363 1.94041 1.81982 2.33392 2.12454 2.03240 2.06393 2.18580 2.23837 2.10523 1.93945 2.16263 2.01942 1.54746 2.02237 1.97806 1.53988 1.98960 1.91044 1.94544 1.87736 1.81212 1.92590 1.87468 1.85030 2.27063 2.16060 1.99205 1.99057 1.98150 2.15882 2.10805 2.01585 1.93423 1.87364 1.70905 2.13796 2.12793 1.99630 2.00888 1.74643 1.79725 1.97483 1.86210 2.03388 2.01627 2.11752 1.29128 1.55200 2.04096 2.08479 2.12379 1.92203 2.21811 -3.07768 -0.04520 -0.00829 3.02419 3.08757 0.01371 0.00050 3.08097 -3.04843 0.03204 2.30139 -0.01592 -0.96461 3.00127 2.30720 -1.87276 0.26276 -0.88483 1.21839 -2.92927 -0.04612 3.06153 -3.13645 -0.02879 3.11086 -0.01312 -3.11737 0.08048 0.00816 -3.07718 0.95499 -1.16664 3.07507 -2.62162 1.53992 -0.50154 -0.87816 -2.99980 1.24192 2.94845 -1.10567 0.20549 2.43456 -1.80475 0.42431 -1.00686 -2.96429 1.16342 1.20453 -0.75289 -2.90837 -3.02744 1.29832 -0.85716 -1.35630 2.77756 0.77030 1.82491 -2.94050 -0.06989 -1.38740 0.13038 3.00099 2.09728 -1.07559 -0.14660 1.88607 2.49918 0.58124 -1.60755 2.45677 -1.96007 0.32160 -2.08716 2.36606 0.07450 0.78659 2.98415 -0.44168 -0.70478 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.001970 0.000402 0.000450 0.000300 0.001800 0.001200 YES YES NO YES 6.078380e-10 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 3 3 4 4 4 6 6 6 8 8 8 8 10 10 13 14 14 17 17 19 21 21 23 24 24 26 26 28 30 30 32 2 3 12 13 14 5 10 17 7 12 13 9 10 21 30 11 19 30 15 16 18 23 20 22 33 28 25 28 27 28 29 31 32 33 1.0876 1.3713 1.394 1.4218 1.3591 1.0922 1.5113 1.3303 1.0893 1.2753 1.4227 1.0906 1.5061 1.3359 2.4852 1.1109 1.4158 1.3336 1.0195 1.014 1.0928 1.3735 0.9653 0.9805 1.9443 1.6159 0.968 1.5765 0.9757 1.5849 1.4828 1.096 1.2884 0.9806 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 2 2 3 1 1 13 5 5 10 7 7 12 9 9 9 10 10 21 4 4 4 8 8 11 1 3 3 6 3 3 15 4 4 18 10 8 8 22 17 25 27 23 23 23 24 24 26 8 8 8 13 13 31 30 21 1 1 1 3 3 3 4 4 4 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 12 13 13 13 14 14 14 17 17 17 19 21 21 21 23 24 26 28 28 28 28 28 28 30 30 30 30 30 30 32 33 3 12 12 13 14 14 10 17 17 12 13 13 10 21 30 21 30 30 8 11 19 11 19 19 6 6 30 30 15 16 16 18 23 23 20 22 33 33 28 28 28 24 26 29 26 29 29 13 31 32 31 32 32 33 32 127.0172 121.6748 111.1775 104.2679 133.7257 121.7255 116.4449 118.2496 125.2449 128.2502 120.6205 111.1217 123.9147 115.7023 88.6784 115.8739 113.3204 88.2172 113.9969 109.4609 111.4622 107.5707 103.8252 110.3435 107.4123 106.0146 130.0969 123.7939 114.136 114.0524 113.5327 123.689 120.7861 115.4987 110.8226 107.3518 97.9271 122.4786 121.9246 114.3791 115.1018 100.0642 102.9721 113.1513 106.6912 116.5313 115.5243 121.336 73.9631 88.9149 116.9396 119.4533 121.6848 110.1227 127.1146 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 2 2 12 12 2 3 1 1 14 14 1 1 13 13 5 5 5 17 17 17 5 5 10 10 7 13 7 7 12 12 9 9 9 21 21 21 30 30 30 9 9 10 10 30 30 9 9 9 10 10 10 21 21 21 4 8 11 3 3 3 6 6 6 4 18 8 22 17 17 17 25 25 25 27 27 27 8 13 31 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 13 13 13 13 13 13 17 17 21 21 23 23 23 24 24 24 26 26 26 30 30 30 3 3 3 3 12 12 13 13 13 13 14 14 14 14 10 10 10 10 10 10 17 17 17 17 12 12 13 13 13 13 10 10 10 10 10 10 10 10 10 21 21 21 21 21 21 30 30 30 30 30 30 30 30 30 19 19 19 30 30 30 30 30 30 23 23 33 33 28 28 28 28 28 28 28 28 28 32 32 32 13 14 13 14 6 6 6 30 6 30 15 16 15 16 8 11 19 8 11 19 18 23 18 23 1 1 3 30 3 30 4 11 19 4 11 19 4 11 19 22 33 22 33 22 33 13 31 32 13 31 32 13 31 32 20 20 20 8 31 32 8 31 32 28 28 32 32 24 26 29 23 26 29 23 24 29 33 33 33 -176.3392 -2.5899 -0.4735 173.2758 176.9068 0.7852 0.0268 176.5267 -174.6654 1.8345 131.8619 -0.9122 -55.2645 171.9614 132.2346 -107.2504 15.1006 -50.6578 69.8573 -167.7917 -2.6448 175.4085 -179.7049 -1.6516 178.2374 -0.7527 -178.6093 4.6122 0.4692 -176.3094 54.7064 -66.8606 176.1731 -150.2095 88.2235 -28.7427 -50.3385 -171.9054 71.1283 168.9379 -63.3624 11.7682 139.4679 -103.3884 24.3113 -57.6879 -169.8288 66.663 69.0254 -43.1154 -166.6237 -173.4566 74.4026 -49.1057 -77.7098 159.1442 44.1318 104.5665 -168.4933 -3.9976 -79.4826 7.4576 171.9533 120.1678 -61.6267 -8.4126 108.0478 143.1827 33.2921 -92.1165 140.7469 -112.3215 18.4087 -119.618 135.5321 4.2365 45.0492 170.9694 -25.2935 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 def2SVP (5D, 7F) 359 A 340 A 340 585 359 77 76 1865.4866840199 33 33 33 1.00e+00 60 F 0.000000 1.087606 0.000000 1.371299 2.204359 0.000000 5.125781 6.090053 4.826075 0.000000 5.414333 6.373131 5.296025 1.092184 0.000000 2.152593 3.177118 2.271920 3.490284 3.544765 0.000000 3.221430 4.209460 3.305088 3.001160 2.774868 1.089307 0.000000 5.329485 6.336772 4.403913 2.530515 3.386903 4.082395 3.987365 0.000000 5.018371 5.934247 4.046560 2.954643 3.956471 4.192856 4.347475 1.090610 0.000000 5.859663 6.882752 5.220809 1.511293 2.224192 4.252646 3.818434 1.506051 2.300116 0.000000 6.756599 7.738275 6.110636 2.153305 2.875285 5.268780 4.857388 2.124230 2.681325 1.110876 0.000000 1.393983 2.172160 2.281402 4.418761 4.460515 1.275333 2.129131 5.163303 5.088897 5.353763 6.301495 0.000000 2.205215 3.269392 1.421788 3.723540 4.111770 1.422691 2.188461 3.376697 3.332249 4.041397 5.031155 2.226695 0.000000 2.510797 2.967996 1.359108 5.731402 6.341398 3.570724 4.544865 4.751824 4.232062 5.856055 6.655736 3.620824 2.429181 0.000000 3.239941 3.759592 2.004886 5.510828 6.260101 4.000100 4.875638 4.227837 3.566068 5.461225 6.145612 4.233946 2.722961 1.019454 0.000000 2.721071 2.789191 1.999717 6.592602 7.190310 4.258127 5.297775 5.719982 5.128678 6.805799 7.578244 4.030287 3.299739 1.014038 1.700902 0.000000 4.633801 5.466434 4.485952 1.330312 2.082785 3.475402 3.316745 3.088484 3.035046 2.524705 2.917423 4.085010 3.717183 5.388002 5.155995 6.125165 0.000000 4.499291 5.204582 4.676301 2.139305 2.454354 3.507309 3.376864 4.128830 4.034969 3.533101 3.929477 3.821852 4.070918 5.714496 5.627371 6.337682 1.092778 0.000000 6.458781 7.531507 5.812513 2.419573 2.556017 4.594607 3.943485 2.300389 3.347968 1.415816 2.081378 5.815837 4.470143 6.474020 6.186679 7.466252 3.679429 4.550256 0.000000 7.217458 8.278756 6.668861 2.756264 2.653163 5.277637 4.508897 3.147730 4.147070 1.976855 2.269710 6.462889 5.318575 7.391536 7.112366 8.374091 4.053607 4.841612 0.965290 0.000000 6.106549 7.123783 5.025471 3.679845 4.363969 4.861511 4.741713 1.335908 2.058599 2.410153 2.892246 6.010604 3.993065 5.157411 4.611854 6.146702 4.399770 5.426554 2.515777 3.368494 0.000000 6.631777 7.687448 5.645423 3.695351 4.183226 5.129507 4.806343 1.878148 2.839461 2.335135 2.811112 6.353578 4.463159 5.913488 5.462053 6.920243 4.657169 5.662297 1.910761 2.671861 0.980540 0.000000 4.843970 5.590692 4.481746 2.350894 3.329413 4.165693 4.282615 2.968296 2.468279 2.906162 3.032858 4.682643 3.987387 5.086467 4.639060 5.770206 1.373510 2.091167 4.275867 4.754615 4.280304 4.768721 0.000000 5.354806 5.728027 5.022228 4.783692 5.731470 5.634605 6.121731 4.762876 3.827082 5.176186 5.165619 5.735915 5.203312 5.186213 4.606843 5.522413 3.676675 3.928653 6.556055 7.106049 5.879518 6.608870 2.446773 0.000000 5.662570 5.956890 5.212660 5.554351 6.539714 6.166461 6.747373 5.159848 4.130447 5.784861 5.770096 6.239646 5.558213 5.126197 4.458131 5.364176 4.525656 4.835644 7.137942 7.747078 6.140786 6.953204 3.252907 0.967951 0.000000 3.183032 3.562962 3.358714 3.995327 4.634030 3.585752 4.195915 4.669591 4.033738 4.911791 5.370398 3.374644 3.604489 4.079840 3.997693 4.406606 2.830766 2.601847 6.066059 6.659624 5.875682 6.476335 2.504508 2.536227 3.163789 0.000000 2.240100 2.595187 2.569300 4.318230 4.863001 3.032994 3.829108 4.831859 4.253332 5.204539 5.822309 2.627194 3.046080 3.385557 3.513485 3.650035 3.335820 3.110785 6.217387 6.881802 5.933988 6.542043 3.195622 3.312948 3.776906 0.975697 0.000000 4.014474 4.580689 3.616947 3.636464 4.556365 4.087263 4.596399 3.634127 2.790648 4.112577 4.402766 4.304067 3.648138 3.995231 3.531015 4.503331 2.616251 2.974811 5.398427 6.041098 4.804931 5.507027 1.615857 1.576508 2.163810 1.584876 2.185368 0.000000 3.751670 4.398151 2.891037 4.073616 5.015083 3.943360 4.581786 3.164305 2.211889 4.143965 4.583756 4.312310 3.019385 2.884084 2.205832 3.510575 3.448461 4.019061 5.256176 6.058095 4.052440 4.895333 2.587246 2.602421 2.697957 2.595362 2.677824 1.482830 0.000000 3.517243 4.557145 2.498477 3.567982 4.038446 2.431678 2.725873 2.485239 2.690876 3.377577 4.370107 3.487174 1.333585 2.998696 2.960805 3.995928 3.916016 4.561498 3.614918 4.544140 2.784688 3.244796 4.103252 5.535060 5.843302 4.448904 4.087358 4.040756 3.190249 0.000000 4.235548 5.311732 3.429250 3.226074 3.487539 2.633160 2.470827 2.423356 3.035305 2.935381 4.002784 3.864509 2.074584 4.067718 4.053931 5.050491 3.923898 4.598366 2.796554 3.687705 2.592213 2.711336 4.378854 6.173516 6.585269 5.063135 4.785108 4.683185 4.041281 1.095961 0.000000 4.162865 5.081452 2.884103 4.544983 5.153493 3.590578 4.002430 2.777619 2.769117 4.047740 4.882719 4.480065 2.264559 2.763317 2.479713 3.744686 4.825636 5.562027 4.301369 5.266104 2.653888 3.328067 4.693824 5.735291 5.841121 5.071094 4.715319 4.403053 3.197850 1.288422 2.084351 0.000000 5.098534 6.041531 3.842967 4.631483 5.254901 4.299078 4.519954 2.506304 2.700269 3.824260 4.562741 5.304591 3.084414 3.695332 3.280147 4.658530 5.094501 5.952222 3.926701 4.876547 1.944340 2.605657 4.939078 6.111871 6.213549 5.726617 5.487854 4.872736 3.704044 1.868426 2.238555 0.980631 0.000000 C8H14N3O7P(1+,2) 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 0 0 0 0 0 0 281.075261 AuxInfo=1/0/N:1,6,30,3,14,12,13,32;4,17,8,10,21,19,24,26,29,23,28/E:;(7,8)/CRV:1.3,2.3,3.3,4.3,6.2;1.3,2.3,3.3,9.1,11.4/rA:33nC3HC3C3HC3HC3HCHN2NNHHC3HOHOHOOHOHP4O1C3HOH/rB:s1;s1;;s4;;s6;;s8;s4s8;s10;s1s6;s3s6;s3;s14;s14;s4;s17;s10;s19;s8;s21;s17;;s24;;s26;s23s24s26;s28;s13;s30;s30;s32;/rC:-2.6235,-1.5908,1.0122;-3.7085,-1.6003,1.0864;-1.873,-1.7072,-.1296;1.8306,.8866,1.5577;2.1254,.5132,2.5408;-.6017,-1.6092,1.7508;.3061,-1.5736,2.3518;2.1073,.0488,-.8141;1.2755,.537,-1.3232;2.7788,.5991,.4165;3.3001,1.5354,.1237;-1.8128,-1.5437,2.1452;-.5291,-1.7212,.3344;-2.1791,-1.9048,-1.4389;-1.7066,-1.2667,-2.0784;-3.1721,-1.9994,-1.6215;.7095,1.5966,1.464;.044,1.7928,2.3082;3.7197,-.4001,.764;4.4175,-.0352,1.3223;2.8496,-.7669,-1.5679;3.651,-.9944,-1.0507;.3382,2.1703,.2725;-1.4451,3.2135,-1.0382;-1.8355,3.1868,-1.9235;-2.0321,1.5269,.7626;-2.4119,.6287,.7947;-1.0562,1.8012,-.4557;-.928,.6938,-1.4335;.6108,-1.8779,-.3398;1.5181,-2.0466,.2513;.5704,-2.1261,-1.6034;1.4716,-2.0731,-1.9866; 0.4136484 0.3497003 0.2723959 1 -1343.94573547 0.7535 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 and R2 ints in memory in canonical form, NReq=3397586663. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 4.03D-14 1.00D-09 XBig12= 2.37D+02 8.73D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 4.03D-14 1.00D-09 XBig12= 2.67D+01 7.20D-01. 99 vectors produced by pass 2 Test12= 4.03D-14 1.00D-09 XBig12= 6.59D-01 1.16D-01. 99 vectors produced by pass 3 Test12= 4.03D-14 1.00D-09 XBig12= 1.01D-02 1.10D-02. 99 vectors produced by pass 4 Test12= 4.03D-14 1.00D-09 XBig12= 1.11D-04 1.57D-03. 99 vectors produced by pass 5 Test12= 4.03D-14 1.00D-09 XBig12= 9.48D-07 6.29D-05. 99 vectors produced by pass 6 Test12= 4.03D-14 1.00D-09 XBig12= 6.54D-09 7.07D-06. 55 vectors produced by pass 7 Test12= 4.03D-14 1.00D-09 XBig12= 4.82D-11 4.25D-07. 3 vectors produced by pass 8 Test12= 4.03D-14 1.00D-09 XBig12= 2.80D-13 3.23D-08. 3 vectors produced by pass 9 Test12= 4.03D-14 1.00D-09 XBig12= 2.09D-15 2.74D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 754 with 102 vectors. Isotropic polarizability for W= 0.000000 151.66 Bohr**3. 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