Gaussian 16 GINC-KWY-DESKTOP KWY Title Card Required ES64L-G16RevA.03 1-Mar-2024 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 18 18 31 31 153 (6D, 7F) 6-31G(d) 24 24 C2[C2(CH),X(C8H8)] C2[C2(CH),X(C8H8)] RMN12SX 6-31G(d) FTS # opt=(calcfc,ts,noeigen,maxstep=10,maxcyc=20,gdiis) freq MN12SX/6-31G(d) 108.0963 1 1 AuxInfo=1/0/N:1;3;4;7;9;10;13;15;16;2;5;6;8;11;12;14;17;18/rA:18nC0H0C0C0H0H0C0H0C0C0H0H0C0H0C0C0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:0,0,1.7454;0,0,2.8289;.3688,1.1453,1.0773;-.3688,-1.1453,1.0773;-.9046,-1.9342,1.5924;.9046,1.9342,1.5924;-1.2141,.698,-.842;-2.0106,1.2952,-1.2646;0,1.3884,-.3377;-1.2839,-.6259,-.7851;-2.1492,-1.2147,-1.0506;.0526,2.4387,-.6023;1.2141,-.698,-.842;2.0106,-1.2952,-1.2646;1.2839,.6259,-.7851;0,-1.3884,-.3377;-.0526,-2.4387,-.6023;2.1492,1.2147,-1.0506; /home/kwy/g16/g16 Output=/mnt/Data/PCQC/benchmark(3)/benchmark/Try/bench631/MN12SX/newTS_SVP.log # opt=(calcfc,ts,noeigen,maxstep=10,maxcyc=20,gdiis) freq MN12SX/6-31G 1/5=1,6=20,8=10,10=4,11=1,18=20,19=11,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=1,6=6,7=1,11=2,25=1,30=1,71=2,74=-70,140=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=1,18=20,25=1/1,2,3,16 1/5=1,6=20,8=10,10=4,11=1,18=20,19=11,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-70/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/5=1,6=20,8=10,11=1,18=20,19=11,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Title Card Required Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 3 3 4 4 7 7 7 9 9 10 10 13 13 13 15 16 2 3 4 6 9 5 16 8 9 10 12 15 11 16 14 15 16 18 17 1.0835 1.3763 1.3763 1.0839 1.4823 1.0839 1.4823 1.0816 1.4849 1.3269 1.0844 1.5588 1.0798 1.5588 1.0816 1.3269 1.4849 1.0798 1.0844 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 1 6 1 1 5 8 8 9 3 3 3 7 7 12 7 7 11 14 14 15 9 9 13 4 4 4 10 10 13 1 1 1 3 3 3 4 4 4 7 7 7 9 9 9 9 9 9 10 10 10 13 13 13 15 15 15 16 16 16 16 16 16 3 4 4 6 9 9 5 16 16 9 10 10 7 12 15 12 15 15 11 16 16 15 16 16 13 18 18 10 13 17 13 17 17 119.0436 119.0436 121.9127 120.4909 122.2203 117.2177 120.4909 122.2203 117.2177 118.5619 121.9316 119.4954 116.8313 112.3082 89.3602 114.0278 110.3985 111.3317 125.1488 117.1906 117.6366 121.9316 118.5619 119.4954 117.1906 117.6366 125.1488 89.3602 116.8313 112.3082 110.3985 111.3317 114.0278 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 4 4 2 2 3 3 1 1 1 6 6 6 1 1 1 5 5 5 8 8 8 10 10 10 8 8 9 9 3 3 7 7 12 12 7 7 7 11 11 11 14 14 16 16 14 14 14 15 15 15 1 1 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 3 3 3 3 4 4 4 4 9 9 9 9 9 9 16 16 16 16 16 16 9 9 9 9 9 9 10 10 10 10 15 15 15 15 15 15 16 16 16 16 16 16 15 15 15 15 16 16 16 16 16 16 6 9 6 9 5 16 5 16 7 12 15 7 12 15 10 13 17 10 13 17 3 12 15 3 12 15 11 16 11 16 13 18 13 18 13 18 4 13 17 4 13 17 9 18 9 18 4 10 17 4 10 17 16.6845 -160.1622 -163.3155 19.8378 16.6845 -160.1622 -163.3155 19.8378 25.4217 159.9097 -87.2205 -151.5229 -17.0349 95.8349 -87.2205 25.4217 159.9097 95.8349 -151.5229 -17.0349 123.3612 -10.3677 -136.5749 -57.8232 168.448 42.2408 -6.3905 171.783 174.8352 -6.9913 83.2541 -98.4316 -35.2643 143.0499 -162.9693 15.345 83.2541 -35.2643 -162.9693 -98.4316 143.0499 15.345 171.783 -6.3905 -6.9913 174.8352 123.3612 -136.5749 -10.3677 -57.8232 42.2408 168.448 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 79 74 A B 79 74 A B 288 153 427.5445938185 10 3.24e+00 60 F Berny optimization. saddle point Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.00396 0.00774 0.01182 0.01337 0.01383 0.01497 0.01604 0.01808 0.01887 0.02004 0.02557 0.03628 0.03816 0.04619 0.04681 0.06021 0.06884 0.08693 0.09928 0.10476 0.10805 0.11245 0.11325 0.11969 0.12165 0.12489 0.15872 0.16149 0.17475 0.19234 0.24313 0.26104 0.28760 0.31346 0.35325 0.37518 0.37541 0.38042 0.38191 0.38227 0.38551 0.38588 0.39044 0.39072 0.43277 0.44937 0.52009 0.63302 A15 A28 D4 D8 D9 1 -0.24068 0.24068 0.23526 -0.23526 -0.22849 D16 D2 D6 D15 D11 1 2 0.00050836 0.00000028 0.00000139 0.00000137 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 2.06216 2.61291 2.61291 2.06512 2.81393 2.06512 2.81393 2.05933 2.80393 2.52629 2.06611 2.93624 2.05718 2.93624 2.05933 2.52629 2.80393 2.05718 2.06611 2.07847 2.07847 2.12624 2.11253 2.12542 2.04394 2.11253 2.12542 2.04394 2.07231 2.12835 2.08235 2.03956 1.96199 1.53194 1.99437 1.93818 1.94729 2.18281 2.05064 2.04947 2.12835 2.07231 2.08235 2.05064 2.04947 2.18281 1.53194 2.03956 1.96199 1.93818 1.94729 1.99437 0.30806 -2.77720 -2.83354 0.36439 0.30806 -2.77720 -2.83354 0.36439 0.41457 2.77095 -1.54951 -2.67280 -0.31642 1.64630 -1.54951 0.41457 2.77095 1.64630 -2.67280 -0.31642 2.16356 -0.17865 -2.40003 -0.99804 2.94293 0.72155 -0.12610 2.99037 3.03617 -0.13055 1.46812 -1.69664 -0.59139 2.52703 -2.83825 0.28017 1.46812 -0.59139 -2.83825 -1.69664 2.52703 0.28017 2.99037 -0.12610 -0.13055 3.03617 2.16356 -2.40003 -0.17865 -0.99804 0.72155 2.94293 0.00011 0.00019 0.00019 0.00014 0.00010 0.00014 0.00010 0.00013 -0.00004 0.00039 0.00015 0.00002 0.00016 0.00002 0.00013 0.00039 -0.00004 0.00016 0.00015 0.00001 0.00001 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00003 -0.00002 -0.00002 0.00002 0.00000 -0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00003 -0.00000 0.00002 -0.00002 0.00002 -0.00002 0.00000 0.00002 -0.00002 -0.00000 -0.00002 -0.00002 0.00001 -0.00001 0.00003 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00002 0.00001 0.00004 0.00002 0.00002 0.00005 0.00004 0.00002 0.00001 0.00005 0.00002 0.00002 0.00001 0.00001 -0.00003 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00000 -0.00002 -0.00000 -0.00003 0.00002 0.00000 0.00001 -0.00002 -0.00000 0.00002 0.00001 -0.00003 0.00000 -0.00002 -0.00002 0.00001 -0.00002 0.00000 0.00001 -0.00003 0.00001 0.00001 -0.00002 0.00001 0.00032 0.00026 0.00026 0.00036 0.00028 0.00036 0.00028 0.00034 -0.00004 0.00041 0.00037 -0.00021 0.00036 -0.00021 0.00034 0.00041 -0.00004 0.00036 0.00037 0.00002 0.00002 -0.00003 0.00021 -0.00017 -0.00004 0.00021 -0.00017 -0.00004 0.00007 0.00001 -0.00007 0.00001 0.00004 -0.00060 0.00009 0.00025 0.00009 -0.00003 0.00011 -0.00008 0.00001 0.00007 -0.00007 0.00011 -0.00008 -0.00003 -0.00060 0.00001 0.00004 0.00025 0.00009 0.00009 0.00037 0.00039 0.00037 0.00039 0.00037 0.00039 0.00037 0.00039 -0.00063 -0.00043 -0.00059 -0.00061 -0.00041 -0.00057 -0.00059 -0.00063 -0.00043 -0.00057 -0.00061 -0.00041 0.00023 0.00005 -0.00035 0.00024 0.00006 -0.00034 -0.00032 -0.00017 -0.00033 -0.00018 0.00033 0.00046 0.00052 0.00066 0.00013 0.00027 0.00033 0.00052 0.00013 0.00046 0.00066 0.00027 -0.00017 -0.00032 -0.00018 -0.00033 0.00023 -0.00035 0.00005 0.00024 -0.00034 0.00006 -0.00007 0.00007 0.00007 -0.00001 0.00015 -0.00001 0.00015 -0.00000 -0.00040 0.00027 0.00002 0.00021 0.00004 0.00021 -0.00000 0.00027 -0.00040 0.00004 0.00002 0.00001 0.00001 -0.00003 -0.00021 0.00034 -0.00018 -0.00021 0.00034 -0.00018 -0.00001 -0.00004 0.00006 -0.00031 0.00000 -0.00035 0.00033 0.00001 0.00019 -0.00017 0.00022 -0.00009 -0.00004 -0.00001 0.00006 0.00022 -0.00009 -0.00017 -0.00035 -0.00031 0.00000 0.00001 0.00019 0.00033 -0.00128 -0.00028 -0.00128 -0.00028 -0.00128 -0.00028 -0.00128 -0.00028 0.00050 0.00067 0.00073 0.00146 0.00164 0.00169 0.00073 0.00050 0.00067 0.00169 0.00146 0.00164 0.00012 0.00009 -0.00045 0.00059 0.00056 0.00003 0.00105 -0.00080 0.00056 -0.00129 0.00076 -0.00095 0.00125 -0.00047 0.00065 -0.00107 0.00076 0.00125 0.00065 -0.00095 -0.00047 -0.00107 -0.00080 0.00105 -0.00129 0.00056 0.00012 -0.00045 0.00009 0.00059 0.00003 0.00056 0.00025 0.00033 0.00033 0.00035 0.00043 0.00035 0.00043 0.00034 -0.00045 0.00068 0.00038 0.00001 0.00041 0.00001 0.00034 0.00068 -0.00045 0.00041 0.00038 0.00003 0.00003 -0.00007 0.00000 0.00017 -0.00022 0.00000 0.00017 -0.00022 0.00006 -0.00004 -0.00001 -0.00030 0.00004 -0.00095 0.00042 0.00025 0.00028 -0.00020 0.00033 -0.00017 -0.00004 0.00006 -0.00001 0.00033 -0.00017 -0.00020 -0.00095 -0.00030 0.00004 0.00025 0.00028 0.00042 -0.00091 0.00011 -0.00091 0.00011 -0.00091 0.00011 -0.00091 0.00011 -0.00013 0.00024 0.00014 0.00085 0.00122 0.00112 0.00014 -0.00013 0.00024 0.00112 0.00085 0.00122 0.00035 0.00014 -0.00080 0.00084 0.00063 -0.00031 0.00074 -0.00097 0.00023 -0.00148 0.00109 -0.00049 0.00177 0.00019 0.00078 -0.00080 0.00109 0.00177 0.00078 -0.00049 0.00019 -0.00080 -0.00097 0.00074 -0.00148 0.00023 0.00035 -0.00080 0.00014 0.00084 -0.00031 0.00063 2.06241 2.61324 2.61324 2.06547 2.81436 2.06547 2.81436 2.05967 2.80348 2.52697 2.06649 2.93625 2.05758 2.93625 2.05967 2.52697 2.80348 2.05758 2.06649 2.07851 2.07851 2.12617 2.11253 2.12559 2.04373 2.11253 2.12559 2.04373 2.07236 2.12831 2.08234 2.03926 1.96203 1.53099 1.99479 1.93843 1.94756 2.18262 2.05097 2.04930 2.12831 2.07236 2.08234 2.05097 2.04930 2.18262 1.53099 2.03926 1.96203 1.93843 1.94756 1.99479 0.30715 -2.77709 -2.83445 0.36450 0.30715 -2.77709 -2.83445 0.36450 0.41444 2.77119 -1.54937 -2.67196 -0.31520 1.64742 -1.54937 0.41444 2.77119 1.64742 -2.67196 -0.31520 2.16391 -0.17851 -2.40084 -0.99720 2.94356 0.72123 -0.12537 2.98939 3.03640 -0.13202 1.46921 -1.69713 -0.58962 2.52723 -2.83748 0.27937 1.46921 -0.58962 -2.83748 -1.69713 2.52723 0.27937 2.98939 -0.12537 -0.13202 3.03640 2.16391 -2.40084 -0.17851 -0.99720 0.72123 2.94356 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000386 0.000076 0.001568 0.000508 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.770509e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 3 3 4 4 7 7 7 9 9 10 10 13 13 13 15 16 2 3 4 6 9 5 16 8 9 10 12 15 11 16 14 15 16 18 17 1.0912 1.3827 1.3827 1.0928 1.4891 1.0928 1.4891 1.0898 1.4838 1.3369 1.0933 1.5538 1.0886 1.5538 1.0898 1.3369 1.4838 1.0886 1.0933 -DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002 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 2 2 3 1 1 6 1 1 5 8 8 9 3 3 3 7 7 12 7 7 11 14 14 15 9 9 13 4 4 4 10 10 13 1 1 1 3 3 3 4 4 4 7 7 7 9 9 9 9 9 9 10 10 10 13 13 13 15 15 15 16 16 16 16 16 16 3 4 4 6 9 9 5 16 16 9 10 10 7 12 15 12 15 15 11 16 16 15 16 16 13 18 18 10 13 17 13 17 17 119.0877 119.0877 121.8246 121.0388 121.7775 117.1094 121.0388 121.7775 117.1094 118.7343 121.9452 119.3101 116.8582 112.4138 87.7739 114.269 111.0495 111.5712 125.0659 117.4931 117.4262 121.9452 118.7343 119.3101 117.4931 117.4262 125.0659 87.7739 116.8582 112.4138 111.0495 111.5712 114.269 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 4 4 2 2 3 3 1 1 1 6 6 6 1 1 1 5 5 5 8 8 8 10 10 10 8 8 9 9 3 3 7 7 12 12 7 7 7 11 11 11 14 14 16 16 14 14 14 15 15 1 1 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 3 3 3 3 4 4 4 4 9 9 9 9 9 9 16 16 16 16 16 16 9 9 9 9 9 9 10 10 10 10 15 15 15 15 15 15 16 16 16 16 16 16 15 15 15 15 16 16 16 16 16 6 9 6 9 5 16 5 16 7 12 15 7 12 15 10 13 17 10 13 17 3 12 15 3 12 15 11 16 11 16 13 18 13 18 13 18 4 13 17 4 13 17 9 18 9 18 4 10 17 4 10 17.6504 -159.122 -162.3496 20.878 17.6504 -159.122 -162.3496 20.878 23.753 158.7638 -88.7805 -153.1404 -18.1295 94.3262 -88.7805 23.753 158.7638 94.3262 -153.1404 -18.1295 123.9631 -10.236 -137.5118 -57.1835 168.6174 41.3415 -7.2251 171.3354 173.9598 -7.4797 84.1171 -97.2103 -33.8842 144.7884 -162.62 16.0526 84.1171 -33.8842 -162.62 -97.2103 144.7884 16.0526 171.3354 -7.2251 -7.4797 173.9598 123.9631 -137.5118 -10.236 -57.1835 41.3415 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 108.0963 AuxInfo=1/0/N:1;3;4;7;9;10;13;15;16;2;5;6;8;11;12;14;17;18/rA:18nC0H0C0C0H0H0C0H0C0C0H0H0C0H0C0C0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:0,0,1.7454;0,0,2.8289;.3688,1.1453,1.0773;-.3688,-1.1453,1.0773;-.9046,-1.9342,1.5924;.9046,1.9342,1.5924;-1.2141,.698,-.842;-2.0106,1.2952,-1.2646;0,1.3884,-.3378;-1.2839,-.6259,-.7851;-2.1492,-1.2147,-1.0506;.0526,2.4387,-.6023;1.2141,-.698,-.842;2.0106,-1.2952,-1.2646;1.2839,.6259,-.7851;0,-1.3884,-.3378;-.0526,-2.4387,-.6023;2.1492,1.2147,-1.0506; 0.000000 1.083481 0.000000 1.376321 2.125109 0.000000 1.376321 2.125109 2.406498 0.000000 2.140803 2.467482 3.372069 1.083918 0.000000 2.140803 2.467482 1.083918 3.372069 4.270660 0.000000 2.942078 3.928941 2.527685 2.792067 3.598718 3.455959 0.000000 3.844532 4.740993 3.341939 3.759777 4.451440 4.131549 1.081558 0.000000 2.503433 3.457640 1.482349 2.925379 3.947618 2.200453 1.484870 2.215912 0.000000 2.905834 3.886055 3.055694 2.139069 2.740160 4.122722 1.326936 2.109184 2.430184 0.000000 3.729937 4.598400 4.054400 2.775301 3.008722 5.121286 2.139258 2.522853 3.450112 1.079783 0.000000 3.385539 4.209897 2.143298 3.980431 4.985573 2.407751 2.166135 2.450144 1.084430 3.348373 4.289132 0.000000 2.942078 3.928941 2.792067 2.527685 3.455959 3.598718 2.800796 3.814420 2.465964 2.499644 3.409108 3.353377 0.000000 3.844532 4.740993 3.759777 3.341939 4.131549 4.451440 3.814420 4.783325 3.478948 3.395812 4.166061 4.267831 1.081558 0.000000 2.905834 3.886055 2.139069 3.055694 4.122722 2.740160 2.499644 3.395812 1.558803 2.856671 3.904417 2.199020 1.326936 2.109184 0.000000 2.503433 3.457640 2.925379 1.482349 2.200453 3.947618 2.465964 3.478948 2.776718 1.558803 2.270972 3.836561 1.484870 2.215912 2.430184 0.000000 3.385539 4.209897 3.980431 2.143298 2.407751 4.985573 3.353377 4.267831 3.836561 2.199020 2.468730 4.878554 2.166135 2.450144 3.348373 1.084430 0.000000 3.729937 4.598400 2.775301 4.054400 5.121286 3.008722 3.409108 4.166061 2.270972 3.904417 4.937441 2.468730 2.139258 2.522853 1.079783 3.450112 4.289132 0.000000 C9H9(1+) C2 2 C2 2 C2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:1;3;4;7;9;10;13;15;16;2;5;6;8;11;12;14;17;18/rA:18nC0H0C0C0H0H0C0H0C0C0H0H0C0H0C0C0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:0,0,1.7454;0,0,2.8289;.3688,1.1453,1.0773;-.3688,-1.1453,1.0773;-.9046,-1.9342,1.5924;.9046,1.9342,1.5924;-1.2141,.698,-.842;-2.0106,1.2952,-1.2646;0,1.3884,-.3378;-1.2839,-.6259,-.7851;-2.1492,-1.2147,-1.0506;.0526,2.4387,-.6023;1.2141,-.698,-.842;2.0106,-1.2952,-1.2646;1.2839,.6259,-.7851;0,-1.3884,-.3378;-.0526,-2.4387,-.6023;2.1492,1.2147,-1.0506; 2.4006222 2.2761070 2.0366529 -10.80200 -10.80200 -10.77500 -10.77498 -10.76870 -10.76870 -10.75473 -10.75473 -10.75318 -1.11494 -1.01367 -0.99769 -0.96709 -0.85666 -0.84863 -0.78905 -0.73387 -0.70934 -0.68741 -0.66004 -0.65005 -0.63417 -0.62818 -0.57933 -0.57065 -0.55041 -0.54013 -0.52754 -0.48305 -0.45286 -0.41315 -0.28562 -0.19340 -0.14294 -0.13127 -0.10641 -0.05242 -0.04524 -0.02885 -0.01675 -0.00237 0.01387 0.01745 0.02191 0.04032 0.04305 0.06964 0.09551 0.11602 0.12194 0.18751 0.23463 0.23852 0.25418 0.30323 0.32684 0.34486 0.34674 0.36539 0.38486 0.41693 0.42169 0.43124 0.47261 0.48232 0.48746 0.49862 0.52415 0.52644 0.52814 0.54088 0.59621 0.61032 0.65476 0.66000 0.66724 0.68480 0.69268 0.69284 0.69599 0.69970 0.70089 0.71119 0.73894 0.76336 0.76896 0.82215 0.87781 0.89723 0.92142 0.98235 1.00330 1.04641 1.06434 1.10128 1.15543 1.22739 1.23816 1.28458 1.29866 1.34931 1.35714 1.38392 1.45635 1.52264 1.56833 1.59618 1.62487 1.62885 1.69050 1.69222 1.74039 1.76132 1.82155 1.83034 1.88385 1.91644 1.94572 1.98069 2.05139 2.05669 2.06173 2.06436 2.10809 2.15730 2.16132 2.17606 2.25894 2.31363 2.33788 2.35864 2.37695 2.41717 2.45876 2.45965 2.48588 2.54180 2.55656 2.63257 2.65392 2.75980 2.76635 2.97160 3.00251 4.06154 4.15757 4.17667 4.27064 4.30212 4.32338 4.42240 4.51453 4.67695 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C H C C H H C H C C H H C H C C H H -0.121192 0.283982 -0.095002 -0.095002 0.283595 0.283595 -0.028763 0.277809 -0.370518 -0.201761 0.277582 0.275663 -0.028763 0.277809 -0.201761 -0.370518 0.275663 0.277582 1.00000 -0.0000 0.0000 0.7531 0.7531 -42.1191 -35.3011 -41.8803 3.2214 0.0000 0.0000 -2.3522 4.4657 -2.1135 3.2214 0.0000 0.0000 0.0000 0.0000 21.2833 0.0000 0.0000 -13.6466 0.0000 0.0000 -0.6270 5.9051 -275.0547 -325.3177 -324.1363 -13.6170 0.0000 -6.7667 -0.0000 0.0000 -0.0000 -93.8076 -100.6829 -105.8576 -0.0000 0.0000 -0.5526 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:1;3;4;7;9;10;13;15;16;2;5;6;8;11;12;14;17;18/rA:18nC0H0C0C0H0H0C0H0C0C0H0H0C0H0C0C0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:0,0,1.7397;0,0,2.8309;.3864,1.1449,1.0675;-.3864,-1.1449,1.0675;-.9515,-1.9316,1.5733;.9515,1.9316,1.5733;-1.2208,.6977,-.8384;-2.031,1.2924,-1.2596;-.0058,1.3936,-.3473;-1.282,-.6362,-.774;-2.1579,-1.2346,-1.0186;.044,2.4528,-.6136;1.2208,-.6977,-.8384;2.031,-1.2924,-1.2596;1.282,.6362,-.774;.0058,-1.3936,-.3473;-.044,-2.4528,-.6136;2.1579,1.2346,-1.0186; 0.000000 1.091246 0.000000 1.382692 2.137687 0.000000 1.382692 2.137687 2.416604 0.000000 2.159700 2.493647 3.392733 1.092814 0.000000 2.159700 2.493647 1.092814 3.392733 4.306560 0.000000 2.936607 3.929523 2.532845 2.779168 3.578024 3.472425 0.000000 3.845921 4.746355 3.358686 3.749756 4.425528 4.162840 1.089752 0.000000 2.509525 3.470356 1.489070 2.930927 3.954786 2.212384 1.483776 2.223475 0.000000 2.892519 3.878588 3.057219 2.109943 2.701281 4.134247 1.336855 2.125180 2.435334 0.000000 3.713315 4.582507 4.060389 2.738254 2.942607 5.139187 2.155102 2.541677 3.462594 1.088610 0.000000 3.399487 4.228880 2.157373 3.994359 4.999732 2.424455 2.174985 2.463565 1.093340 3.365425 4.313857 0.000000 2.936607 3.929523 2.779168 2.532845 3.472425 3.578024 2.812168 3.835615 2.473721 2.504397 3.425807 3.370673 0.000000 3.845921 4.746355 3.749756 3.358686 4.162840 4.425528 3.835615 4.814669 3.492233 3.412130 4.196210 4.288679 1.089752 0.000000 2.892519 3.878588 2.109943 3.057219 4.134247 2.701281 2.504397 3.412130 1.553793 2.862420 3.923379 2.204277 1.336855 2.125180 0.000000 2.509525 3.470356 2.930927 1.489070 2.212384 3.954786 2.473721 3.492233 2.787246 1.553793 2.271024 3.855858 1.483776 2.223475 2.435334 0.000000 3.399487 4.228880 3.994359 2.157373 2.424455 4.999732 3.370673 4.288679 3.855858 2.204277 2.473244 4.906485 2.174985 2.463565 3.365425 1.093340 0.000000 3.713315 4.582507 2.738254 4.060389 5.139187 2.942607 3.425807 4.196210 2.271024 3.923379 4.972236 2.473244 2.155102 2.541677 1.088610 3.462594 4.313857 0.000000 C9H9(1+) C2 2 C2 2 C2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:1;3;4;7;9;10;13;15;16;2;5;6;8;11;12;14;17;18/rA:18nC0H0C0C0H0H0C0H0C0C0H0H0C0H0C0C0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:0,0,1.7409;0,0,2.8321;.3911,1.1432,1.0687;-.3911,-1.1432,1.0687;-.9596,-1.9277,1.5745;.9596,1.9277,1.5745;-1.2178,.7028,-.8372;-2.0256,1.3009,-1.2584;0,1.3936,-.3461;-1.2847,-.6308,-.7728;-2.163,-1.2256,-1.0174;.0542,2.4526,-.6125;1.2178,-.7028,-.8372;2.0256,-1.3009,-1.2584;1.2847,.6308,-.7728;0,-1.3936,-.3461;-.0542,-2.4526,-.6125;2.163,1.2256,-1.0174; 2.4105912 2.2573753 2.0372253 = 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. : IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(A)|(B)|(B)|(A)|(B)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B) (A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(A)|(B)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=208249197. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 33. 30 vectors produced by pass 0 Test12= 1.15D-14 3.03D-09 XBig12= 2.21D-01 2.41D-01. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 1.15D-14 3.03D-09 XBig12= 1.63D-02 3.81D-02. 30 vectors produced by pass 2 Test12= 1.15D-14 3.03D-09 XBig12= 2.45D-04 3.17D-03. 30 vectors produced by pass 3 Test12= 1.15D-14 3.03D-09 XBig12= 2.29D-06 1.82D-04. 30 vectors produced by pass 4 Test12= 1.15D-14 3.03D-09 XBig12= 1.07D-08 2.26D-05. 30 vectors produced by pass 5 Test12= 1.15D-14 3.03D-09 XBig12= 2.62D-11 6.76D-07. 16 vectors produced by pass 6 Test12= 1.15D-14 3.03D-09 XBig12= 4.71D-14 2.84D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 196 with 33 vectors. End of Minotr F.D. properties file 721 does not exist. 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 6 1 6 6 1 1 6 1 6 6 1 1 6 1 6 6 1 1 0.000000000 0.000000000 -0.000020218 -0.000000000 -0.000000000 0.005662718 -0.000746722 0.000774892 -0.003027254 0.000746722 -0.000774892 -0.003027254 -0.003673766 -0.004990236 0.002757376 0.003673766 0.004990236 0.002757376 0.002744604 0.005014376 0.001696407 -0.004275229 0.003538459 -0.002534269 0.001285206 -0.004974983 -0.000813417 0.005497634 -0.005548998 0.001579879 -0.005013773 -0.004093210 -0.000945823 0.000291453 0.006240511 -0.001534149 -0.002744604 -0.005014376 0.001696407 0.004275229 -0.003538459 -0.002534269 -0.005497634 0.005548998 0.001579879 -0.001285206 0.004974983 -0.000813417 -0.000291453 -0.006240511 -0.001534149 0.005013773 0.004093210 -0.000945823 0.006240511 0.003441995 12 -347.731598076 PT1307.500S Fri Mar 1 14:04:31 2024 1-A. Mulliken charges with hydrogens summed into heavy atoms: 1 1 3 4 7 9 10 13 15 16 C C C C C C C C C 0.162790 0.188593 0.188593 0.249046 -0.094855 0.075821 0.249046 0.075821 -0.094855 1.00000 -10.80212 -10.80211 -10.77641 -10.77640 -10.77183 -10.77182 -10.75796 -10.75795 -10.75386 -1.11443 -1.01439 -0.99342 -0.96554 -0.85395 -0.84509 -0.79060 -0.73124 -0.70698 -0.68445 -0.65654 -0.65068 -0.63322 -0.62642 -0.57692 -0.56823 -0.55080 -0.53984 -0.52795 -0.48249 -0.45181 -0.40988 -0.28243 -0.19554 -0.14513 -0.12847 -0.10895 -0.05510 -0.04604 -0.03128 -0.01661 -0.00652 0.01213 0.01443 0.01982 0.03937 0.04153 0.06633 0.09350 0.11253 0.11947 0.18719 0.23283 0.23965 0.25030 0.30287 0.32892 0.34456 0.34800 0.36547 0.38509 0.41458 0.41990 0.42972 0.47154 0.47976 0.48985 0.50032 0.52040 0.52267 0.52834 0.54039 0.59822 0.61203 0.65244 0.65892 0.66272 0.67937 0.68776 0.68967 0.69098 0.69811 0.69943 0.70574 0.73326 0.75876 0.76551 0.82275 0.87384 0.88791 0.91638 0.98306 1.01163 1.05710 1.06745 1.08736 1.15823 1.22662 1.24734 1.28461 1.30076 1.35115 1.36168 1.38070 1.45410 1.50885 1.56815 1.58859 1.61823 1.62859 1.67526 1.68944 1.73594 1.75189 1.81951 1.83188 1.87817 1.91137 1.93715 1.98027 2.04842 2.04861 2.05978 2.07379 2.10880 2.15044 2.15227 2.16360 2.25420 2.30563 2.32943 2.35881 2.36634 2.41131 2.45398 2.45652 2.47663 2.52995 2.55498 2.62110 2.63443 2.75258 2.75906 2.96608 2.98433 4.05401 4.15209 4.17327 4.26635 4.30238 4.32481 4.41938 4.51191 4.66911 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C H C C H H C H C C H H C H C C H H -0.117115 0.284625 -0.107309 -0.107309 0.284086 0.284086 -0.025890 0.279022 -0.363473 -0.205214 0.278624 0.276400 -0.025890 0.279022 -0.205214 -0.363473 0.276400 0.278624 1.00000 0.000 0.000 0.000 0.000 0.000 0.000 120.280 18.262 180.204 -0.000 0.000 133.446 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0000 -0.0000 0.6666 0.6666 -41.8116 -35.3399 -42.1722 3.3969 -0.0000 -0.0000 -2.0370 4.4347 -2.3977 3.3969 -0.0000 -0.0000 0.0000 -0.0000 21.3150 0.0000 0.0000 -13.5024 0.0000 -0.0000 -1.1294 6.3617 -276.7742 -327.2369 -321.1574 -14.3453 -0.0000 -7.1781 0.0000 -0.0000 0.0000 -93.5538 -101.0159 -106.6092 -0.0000 -0.0000 -0.9694 (A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(A)|(B)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(A)|(B)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B) (A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(A)|(B)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B) (A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(A)|(B)|(A)|(B)|(B)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B) (A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(A)|(B)|(A)|(B)|(B)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B) 0 1-A -347.7315981 5.575E-9 1.114E-4 -1.5354525,3.3180476,-1.7825951,2.5053845,0.,0. C02 [C2(C1H1),X(C8H8)] 0. 0. 0.2622727 0.000000000 0.000000000 0.000108127 -0.000000000 -0.000000000 0.000105435 0.000024631 -0.000022681 -0.000091001 -0.000024631 0.000022681 -0.000091001 -0.000010895 -0.000132205 0.000077234 0.000010895 0.000132205 0.000077234 0.000132659 0.000301722 0.000028272 -0.000090095 0.000080235 -0.000048113 -0.000059639 -0.000032020 -0.000150416 0.000109982 -0.000220167 0.000165191 -0.000108221 -0.000099847 -0.000062955 -0.000000617 0.000151285 -0.000024993 -0.000132659 -0.000301722 0.000028272 0.000090095 -0.000080235 -0.000048113 -0.000109982 0.000220167 0.000165191 0.000059639 0.000032020 -0.000150416 0.000000617 -0.000151285 -0.000024993 0.000108221 0.000099847 -0.000062955 108.0963 AuxInfo=1/0/N:1;3;4;7;9;10;13;15;16;2;5;6;8;11;12;14;17;18/rA:18nC0H0C0C0H0H0C0H0C0C0H0H0C0H0C0C0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:0,0,1.7397;0,0,2.8309;.3864,1.1449,1.0675;-.3864,-1.1449,1.0675;-.9515,-1.9316,1.5733;.9515,1.9316,1.5733;-1.2208,.6977,-.8384;-2.031,1.2924,-1.2596;-.0058,1.3936,-.3473;-1.282,-.6362,-.774;-2.1579,-1.2346,-1.0186;.044,2.4528,-.6136;1.2208,-.6977,-.8384;2.031,-1.2924,-1.2596;1.282,.6362,-.774;.0058,-1.3936,-.3473;-.044,-2.4528,-.6136;2.1579,1.2346,-1.0186; Gaussian 16 GINC-KWY-DESKTOP KWY Title Card Required ES64L-G16RevA.03 24 C2[C2(CH),X(C8H8)] RMN12SX 6-31G(d) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RMN12SX/6-31G(d) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:1;3;4;7;9;10;13;15;16;2;5;6;8;11;12;14;17;18/rA:18nC0H0C0C0H0H0C0H0C0C0H0H0C0H0C0C0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:0,0,1.7397;0,0,2.8309;.3864,1.1449,1.0675;-.3864,-1.1449,1.0675;-.9515,-1.9316,1.5733;.9515,1.9316,1.5733;-1.2208,.6977,-.8384;-2.031,1.2924,-1.2596;-.0058,1.3936,-.3473;-1.282,-.6362,-.774;-2.1579,-1.2346,-1.0186;.044,2.4528,-.6136;1.2208,-.6977,-.8384;2.031,-1.2924,-1.2596;1.282,.6362,-.774;.0058,-1.3936,-.3473;-.044,-2.4528,-.6136;2.1579,1.2346,-1.0186; Title Card Required Redundant internal coordinates found in file. (old form). Charge = 1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 3 3 4 4 7 7 7 9 9 10 10 13 13 13 15 16 2 3 4 6 9 5 16 8 9 10 12 15 11 16 14 15 16 18 17 1.0912 1.3827 1.3827 1.0928 1.4891 1.0928 1.4891 1.0898 1.4838 1.3369 1.0933 1.5538 1.0886 1.5538 1.0898 1.3369 1.4838 1.0886 1.0933 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 1 6 1 1 5 8 8 9 3 3 3 7 7 12 7 7 11 14 14 15 9 9 13 4 4 4 10 10 13 1 1 1 3 3 3 4 4 4 7 7 7 9 9 9 9 9 9 10 10 10 13 13 13 15 15 15 16 16 16 16 16 16 3 4 4 6 9 9 5 16 16 9 10 10 7 12 15 12 15 15 11 16 16 15 16 16 13 18 18 10 13 17 13 17 17 119.0877 119.0877 121.8246 121.0388 121.7775 117.1094 121.0388 121.7775 117.1094 118.7343 121.9452 119.3101 116.8582 112.4138 87.7739 114.269 111.0495 111.5712 125.0659 117.4931 117.4262 121.9452 118.7343 119.3101 117.4931 117.4262 125.0659 87.7739 116.8582 112.4138 111.0495 111.5712 114.269 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 4 4 2 2 3 3 1 1 1 6 6 6 1 1 1 5 5 5 8 8 8 10 10 10 8 8 9 9 3 3 7 7 12 12 7 7 7 11 11 11 14 14 16 16 14 14 14 15 15 15 1 1 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 3 3 3 3 4 4 4 4 9 9 9 9 9 9 16 16 16 16 16 16 9 9 9 9 9 9 10 10 10 10 15 15 15 15 15 15 16 16 16 16 16 16 15 15 15 15 16 16 16 16 16 16 6 9 6 9 5 16 5 16 7 12 15 7 12 15 10 13 17 10 13 17 3 12 15 3 12 15 11 16 11 16 13 18 13 18 13 18 4 13 17 4 13 17 9 18 9 18 4 10 17 4 10 17 17.6504 -159.122 -162.3496 20.878 17.6504 -159.122 -162.3496 20.878 23.753 158.7638 -88.7805 -153.1404 -18.1295 94.3262 -88.7805 23.753 158.7638 94.3262 -153.1404 -18.1295 123.9631 -10.236 -137.5118 -57.1835 168.6174 41.3415 -7.2251 171.3354 173.9598 -7.4797 84.1171 -97.2103 -33.8842 144.7884 -162.62 16.0526 84.1171 -33.8842 -162.62 -97.2103 144.7884 16.0526 171.3354 -7.2251 -7.4797 173.9598 123.9631 -137.5118 -10.236 -57.1835 41.3415 168.6174 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00677 0.00672 0.01184 0.01320 0.01412 0.01487 0.01539 0.01687 0.01818 0.01969 0.02504 0.03556 0.03769 0.04507 0.04753 0.06004 0.06911 0.08766 0.09952 0.10535 0.10688 0.11189 0.11282 0.11824 0.12073 0.12337 0.15811 0.16165 0.17318 0.19523 0.24498 0.25665 0.28149 0.31221 0.34518 0.35767 0.35852 0.36405 0.36412 0.36573 0.36930 0.36934 0.37208 0.37221 0.41781 0.43264 0.49306 0.60179 A28 A15 D9 D16 D8 1 -0.25092 0.25092 0.23375 -0.23375 0.23246 D4 D6 D2 D11 D15 Angle between quadratic step and forces= 68.48 degrees. 1 2 0.00057113 0.00000040 0.00000042 0.00000025 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 2.06216 2.61291 2.61291 2.06512 2.81393 2.06512 2.81393 2.05933 2.80393 2.52629 2.06611 2.93624 2.05718 2.93624 2.05933 2.52629 2.80393 2.05718 2.06611 2.07847 2.07847 2.12624 2.11253 2.12542 2.04394 2.11253 2.12542 2.04394 2.07231 2.12835 2.08235 2.03956 1.96199 1.53194 1.99437 1.93818 1.94729 2.18281 2.05064 2.04947 2.12835 2.07231 2.08235 2.05064 2.04947 2.18281 1.53194 2.03956 1.96199 1.93818 1.94729 1.99437 0.30806 -2.77720 -2.83354 0.36439 0.30806 -2.77720 -2.83354 0.36439 0.41457 2.77095 -1.54951 -2.67280 -0.31642 1.64630 -1.54951 0.41457 2.77095 1.64630 -2.67280 -0.31642 2.16356 -0.17865 -2.40003 -0.99804 2.94293 0.72155 -0.12610 2.99037 3.03617 -0.13055 1.46812 -1.69664 -0.59139 2.52703 -2.83825 0.28017 1.46812 -0.59139 -2.83825 -1.69664 2.52703 0.28017 2.99037 -0.12610 -0.13055 3.03617 2.16356 -2.40003 -0.17865 -0.99804 0.72155 2.94293 0.00011 0.00019 0.00019 0.00014 0.00010 0.00014 0.00010 0.00013 -0.00004 0.00039 0.00015 0.00002 0.00016 0.00002 0.00013 0.00039 -0.00004 0.00016 0.00015 0.00001 0.00001 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00003 -0.00002 -0.00002 0.00002 0.00000 -0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00003 -0.00000 0.00002 -0.00002 0.00002 -0.00002 0.00000 0.00002 -0.00002 -0.00000 -0.00002 -0.00002 0.00001 -0.00001 0.00003 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00002 0.00001 0.00004 0.00002 0.00002 0.00005 0.00004 0.00002 0.00001 0.00005 0.00002 0.00002 0.00001 0.00001 -0.00003 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00000 -0.00002 -0.00000 -0.00003 0.00002 0.00000 0.00001 -0.00002 -0.00000 0.00002 0.00001 -0.00003 0.00000 -0.00002 -0.00002 0.00001 -0.00002 0.00000 0.00001 -0.00003 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00025 0.00035 0.00035 0.00035 0.00047 0.00035 0.00047 0.00034 -0.00056 0.00076 0.00039 -0.00000 0.00042 -0.00000 0.00034 0.00076 -0.00056 0.00042 0.00039 0.00005 0.00005 -0.00009 0.00005 0.00013 -0.00024 0.00005 0.00013 -0.00024 0.00009 -0.00005 -0.00002 -0.00030 0.00008 -0.00128 0.00050 0.00036 0.00029 -0.00022 0.00037 -0.00019 -0.00005 0.00009 -0.00002 0.00037 -0.00019 -0.00022 -0.00128 -0.00030 0.00008 0.00036 0.00029 0.00050 -0.00100 0.00029 -0.00100 0.00029 -0.00100 0.00029 -0.00100 0.00029 -0.00041 0.00014 -0.00009 0.00082 0.00137 0.00115 -0.00009 -0.00041 0.00014 0.00115 0.00082 0.00137 0.00052 0.00015 -0.00097 0.00108 0.00071 -0.00041 0.00086 -0.00117 0.00028 -0.00175 0.00134 -0.00053 0.00214 0.00026 0.00094 -0.00094 0.00134 0.00214 0.00094 -0.00053 0.00026 -0.00094 -0.00117 0.00086 -0.00175 0.00028 0.00052 -0.00097 0.00015 0.00108 -0.00041 0.00071 0.00025 0.00035 0.00035 0.00035 0.00047 0.00035 0.00047 0.00034 -0.00056 0.00076 0.00039 -0.00000 0.00042 -0.00000 0.00034 0.00076 -0.00056 0.00042 0.00039 0.00005 0.00005 -0.00009 0.00005 0.00013 -0.00024 0.00005 0.00013 -0.00024 0.00009 -0.00005 -0.00002 -0.00030 0.00008 -0.00128 0.00050 0.00036 0.00029 -0.00022 0.00037 -0.00020 -0.00005 0.00009 -0.00002 0.00037 -0.00020 -0.00022 -0.00128 -0.00030 0.00008 0.00036 0.00029 0.00050 -0.00100 0.00029 -0.00100 0.00029 -0.00100 0.00029 -0.00100 0.00029 -0.00041 0.00014 -0.00009 0.00082 0.00137 0.00115 -0.00009 -0.00041 0.00014 0.00115 0.00082 0.00137 0.00052 0.00015 -0.00097 0.00108 0.00071 -0.00041 0.00086 -0.00117 0.00028 -0.00175 0.00134 -0.00053 0.00214 0.00026 0.00094 -0.00094 0.00134 0.00214 0.00094 -0.00053 0.00026 -0.00094 -0.00117 0.00086 -0.00175 0.00028 0.00052 -0.00097 0.00015 0.00108 -0.00041 0.00071 2.06241 2.61326 2.61326 2.06547 2.81440 2.06547 2.81440 2.05967 2.80337 2.52705 2.06650 2.93624 2.05759 2.93624 2.05967 2.52705 2.80337 2.05759 2.06650 2.07852 2.07852 2.12615 2.11258 2.12555 2.04370 2.11258 2.12555 2.04370 2.07239 2.12829 2.08233 2.03926 1.96207 1.53066 1.99487 1.93854 1.94758 2.18259 2.05101 2.04928 2.12829 2.07239 2.08233 2.05101 2.04928 2.18259 1.53066 2.03926 1.96207 1.93854 1.94758 1.99487 0.30705 -2.77692 -2.83454 0.36468 0.30705 -2.77692 -2.83454 0.36468 0.41416 2.77109 -1.54960 -2.67198 -0.31505 1.64745 -1.54960 0.41416 2.77109 1.64745 -2.67198 -0.31505 2.16408 -0.17850 -2.40101 -0.99696 2.94364 0.72113 -0.12524 2.98920 3.03645 -0.13230 1.46946 -1.69717 -0.58925 2.52730 -2.83732 0.27923 1.46946 -0.58925 -2.83732 -1.69717 2.52730 0.27923 2.98920 -0.12524 -0.13230 3.03645 2.16408 -2.40101 -0.17850 -0.99696 0.72113 2.94364 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000386 0.000076 0.001995 0.000571 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.055889e-06 6-31G(d) (6D, 7F) 79 74 A B 79 74 A B 153 288 153 31 31 426.8484466015 18 18 10 3.24e+00 60 F 0.000000 1.091246 0.000000 1.382692 2.137687 0.000000 1.382692 2.137687 2.416604 0.000000 2.159700 2.493647 3.392733 1.092814 0.000000 2.159700 2.493647 1.092814 3.392733 4.306560 0.000000 2.936607 3.929523 2.532845 2.779168 3.578024 3.472425 0.000000 3.845921 4.746355 3.358686 3.749756 4.425528 4.162840 1.089752 0.000000 2.509525 3.470356 1.489070 2.930927 3.954786 2.212384 1.483776 2.223475 0.000000 2.892519 3.878588 3.057219 2.109943 2.701281 4.134247 1.336855 2.125180 2.435334 0.000000 3.713315 4.582507 4.060389 2.738254 2.942607 5.139187 2.155102 2.541677 3.462594 1.088610 0.000000 3.399487 4.228880 2.157373 3.994359 4.999732 2.424455 2.174985 2.463565 1.093340 3.365425 4.313857 0.000000 2.936607 3.929523 2.779168 2.532845 3.472425 3.578024 2.812168 3.835615 2.473721 2.504397 3.425807 3.370673 0.000000 3.845921 4.746355 3.749756 3.358686 4.162840 4.425528 3.835615 4.814669 3.492233 3.412130 4.196210 4.288679 1.089752 0.000000 2.892519 3.878588 2.109943 3.057219 4.134247 2.701281 2.504397 3.412130 1.553793 2.862420 3.923379 2.204277 1.336855 2.125180 0.000000 2.509525 3.470356 2.930927 1.489070 2.212384 3.954786 2.473721 3.492233 2.787246 1.553793 2.271024 3.855858 1.483776 2.223475 2.435334 0.000000 3.399487 4.228880 3.994359 2.157373 2.424455 4.999732 3.370673 4.288679 3.855858 2.204277 2.473244 4.906485 2.174985 2.463565 3.365425 1.093340 0.000000 3.713315 4.582507 2.738254 4.060389 5.139187 2.942607 3.425807 4.196210 2.271024 3.923379 4.972236 2.473244 2.155102 2.541677 1.088610 3.462594 4.313857 0.000000 C9H9(1+) C2 2 C2 2 C2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:1;3;4;7;9;10;13;15;16;2;5;6;8;11;12;14;17;18/rA:18nC0H0C0C0H0H0C0H0C0C0H0H0C0H0C0C0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:0,0,1.7409;0,0,2.8321;.3911,1.1432,1.0687;-.3911,-1.1432,1.0687;-.9596,-1.9277,1.5745;.9596,1.9277,1.5745;-1.2178,.7028,-.8372;-2.0256,1.3009,-1.2584;0,1.3936,-.3461;-1.2847,-.6308,-.7728;-2.163,-1.2256,-1.0174;.0542,2.4526,-.6125;1.2178,-.7028,-.8372;2.0256,-1.3009,-1.2584;1.2847,.6308,-.7728;0,-1.3936,-.3461;-.0542,-2.4526,-.6125;2.163,1.2256,-1.0174; 2.4105912 2.2573753 2.0372253 (A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(A)|(B)|(A)|(B)|(B)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B) (A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(A)|(B)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B) 1 -347.731598076 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111 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 symmetry-blocked form, NReq=208249197. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 33. 33 vectors produced by pass 0 Test12= 1.15D-14 3.03D-09 XBig12= 1.34D+02 7.49D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 1.15D-14 3.03D-09 XBig12= 4.35D+01 1.43D+00. 33 vectors produced by pass 2 Test12= 1.15D-14 3.03D-09 XBig12= 1.10D+00 1.35D-01. 33 vectors produced by pass 3 Test12= 1.15D-14 3.03D-09 XBig12= 7.22D-03 1.09D-02. 33 vectors produced by pass 4 Test12= 1.15D-14 3.03D-09 XBig12= 3.32D-05 7.08D-04. 33 vectors produced by pass 5 Test12= 1.15D-14 3.03D-09 XBig12= 9.65D-08 2.92D-05. 10 vectors produced by pass 6 Test12= 1.15D-14 3.03D-09 XBig12= 1.26D-10 1.15D-06. 3 vectors produced by pass 7 Test12= 1.15D-14 3.03D-09 XBig12= 1.40D-13 3.52D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 211 with 33 vectors. Isotropic polarizability for W= 0.000000 82.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT953S Fri Mar 1 14:04:50 2024 -10.80212 -10.80211 -10.77641 -10.77640 -10.77183 -10.77182 -10.75796 -10.75795 -10.75386 -1.11443 -1.01439 -0.99342 -0.96554 -0.85395 -0.84509 -0.79060 -0.73124 -0.70698 -0.68445 -0.65654 -0.65068 -0.63322 -0.62642 -0.57692 -0.56823 -0.55080 -0.53984 -0.52795 -0.48249 -0.45181 -0.40988 -0.28243 -0.19554 -0.14513 -0.12847 -0.10895 -0.05510 -0.04604 -0.03128 -0.01661 -0.00652 0.01213 0.01443 0.01982 0.03937 0.04153 0.06633 0.09350 0.11253 0.11947 0.18719 0.23283 0.23965 0.25030 0.30287 0.32892 0.34456 0.34800 0.36547 0.38509 0.41458 0.41990 0.42972 0.47154 0.47976 0.48985 0.50032 0.52040 0.52267 0.52834 0.54039 0.59822 0.61203 0.65244 0.65892 0.66272 0.67937 0.68776 0.68967 0.69098 0.69811 0.69943 0.70574 0.73326 0.75876 0.76551 0.82275 0.87384 0.88791 0.91638 0.98306 1.01163 1.05710 1.06745 1.08736 1.15823 1.22662 1.24734 1.28461 1.30076 1.35115 1.36168 1.38070 1.45410 1.50885 1.56815 1.58859 1.61823 1.62859 1.67526 1.68944 1.73594 1.75189 1.81951 1.83188 1.87816 1.91137 1.93715 1.98027 2.04842 2.04861 2.05978 2.07379 2.10880 2.15044 2.15227 2.16360 2.25420 2.30563 2.32943 2.35881 2.36634 2.41131 2.45398 2.45652 2.47663 2.52995 2.55498 2.62110 2.63443 2.75258 2.75906 2.96608 2.98433 4.05401 4.15209 4.17327 4.26635 4.30238 4.32481 4.41938 4.51191 4.66911 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C H C C H H C H C C H H C H C C H H -0.117115 0.284625 -0.107309 -0.107309 0.284086 0.284086 -0.025890 0.279022 -0.363473 -0.205214 0.278624 0.276400 -0.025890 0.279022 -0.205214 -0.363473 0.276400 0.278624 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 3 4 7 9 10 13 15 16 C C C C C C C C C 0.167510 0.176777 0.176777 0.253132 -0.087073 0.073409 0.253132 0.073409 -0.087073 1.00000 75.087 7.507 92.754 -0.000 0.000 78.502 124.497 18.217 181.154 -0.000 0.000 135.946 -186.1491 -11.8222 -11.3374 -0.0008 0.0002 0.0004 17.4468 180.3062 341.8198 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 B|A|A|B|B|A|A|A|B|B|A|B|B|A|B|A|A|B|B|A|B|A|A|B|B|A|A|B|B|A|A|B|B|A|B|A|B|B|A|B|A|A|B|A|B|A|B|A -186.1474 180.3055 341.8188 377.3949 425.0854 470.4770 512.6834 621.8213 625.2507 717.0365 733.7527 752.6294 833.6788 858.1494 879.8689 889.9025 917.1510 938.1189 957.7641 966.3956 982.6625 994.1942 1065.9751 1068.6851 1153.0551 1176.2780 1190.4906 1190.6902 1202.6822 1213.3800 1320.6552 1329.8143 1366.8243 1408.9889 1412.8230 1499.7059 1555.1132 1657.9209 1686.3928 3182.9406 3183.3481 3208.4133 3218.9228 3226.8424 3235.0037 3235.4285 3259.2360 3260.7625 4.4690 3.7028 3.3343 4.6234 2.6957 2.6797 6.1534 5.6581 2.2275 1.2758 1.8186 1.4776 3.4604 3.3374 2.4263 2.3428 3.0025 2.3737 1.4343 1.3853 1.9454 1.5463 1.9456 1.7715 1.1031 1.1869 1.3327 1.1539 1.1366 1.2979 1.3028 1.2702 2.0040 1.9217 1.6330 2.4840 4.0496 5.6381 6.3048 1.0898 1.0899 1.0864 1.0939 1.0985 1.0893 1.0887 1.1020 1.1033 0.0912 0.0709 0.2295 0.3880 0.2870 0.3495 0.9529 1.2890 0.5131 0.3865 0.5769 0.4931 1.4170 1.4481 1.1067 1.0931 1.4881 1.2308 0.7752 0.7622 1.1068 0.9005 1.3025 1.1920 0.8641 0.9675 1.1129 0.9639 0.9686 1.1259 1.3388 1.3235 2.2058 2.2478 1.9205 3.2916 5.7701 9.1309 10.5643 6.5050 6.5076 6.5892 6.6783 6.7391 6.7163 6.7143 6.8970 6.9117 71.2807 18.5482 0.4869 2.4989 10.8509 12.9654 0.4893 5.0218 2.1727 49.6479 72.9927 1.4984 8.1017 15.0868 5.1183 0.3932 27.0779 6.9483 7.0185 8.6088 0.0230 0.2577 2.9350 2.7040 1.7966 8.5802 1.6842 9.0602 7.9774 5.8175 1.2461 4.1750 12.6053 1.2184 23.9332 0.0000 67.6584 6.4901 7.3770 1.0165 0.0826 5.3933 13.4470 32.5993 29.8224 2.5974 26.7074 2.9049 -0.04 0.06 -0.00 0.06 -0.22 -0.00 -0.15 0.09 0.20 -0.15 0.09 -0.20 -0.33 0.17 -0.28 -0.33 0.17 0.28 0.07 -0.03 0.09 0.10 -0.05 -0.02 0.12 -0.05 0.04 0.00 -0.04 0.22 -0.02 -0.03 0.29 0.03 -0.04 0.03 0.07 -0.03 -0.09 0.10 -0.05 0.02 0.00 -0.04 -0.22 0.12 -0.05 -0.04 0.03 -0.04 -0.03 -0.02 -0.03 -0.29 0.00 -0.00 -0.13 0.00 -0.00 -0.13 0.18 -0.07 -0.14 -0.18 0.07 -0.14 -0.35 0.14 -0.23 0.35 -0.14 -0.23 -0.03 -0.03 0.07 -0.12 -0.11 0.11 -0.08 0.04 -0.07 0.00 -0.05 0.20 -0.03 -0.07 0.34 -0.09 0.03 -0.07 0.03 0.03 0.07 0.12 0.11 0.11 -0.00 0.05 0.20 0.08 -0.04 -0.07 0.09 -0.03 -0.07 0.03 0.07 0.34 -0.00 0.00 -0.07 -0.00 0.00 -0.07 -0.18 0.09 -0.03 0.18 -0.09 -0.03 0.35 -0.16 0.05 -0.35 0.16 0.05 0.03 0.05 -0.06 0.03 0.04 -0.08 0.02 0.03 -0.08 -0.08 0.06 0.19 -0.16 0.09 0.39 0.12 0.00 -0.17 -0.03 -0.05 -0.06 -0.03 -0.04 -0.08 0.08 -0.06 0.19 -0.02 -0.03 -0.08 -0.12 -0.00 -0.17 0.16 -0.09 0.39 -0.20 -0.09 0.00 -0.22 0.07 0.00 -0.02 -0.19 -0.11 -0.02 -0.19 0.11 0.13 -0.31 0.08 0.13 -0.31 -0.08 0.05 0.08 -0.08 0.04 0.04 -0.11 0.05 0.06 -0.10 0.01 0.10 0.22 -0.02 0.09 0.38 0.06 0.11 0.09 0.05 0.08 0.08 0.04 0.04 0.11 0.01 0.10 -0.22 0.05 0.06 0.10 0.06 0.11 -0.09 -0.02 0.09 -0.38 0.26 -0.10 0.00 0.53 -0.21 0.00 -0.06 -0.01 0.02 -0.06 -0.01 -0.02 -0.15 0.06 -0.02 -0.15 0.06 0.02 0.01 0.02 -0.17 0.14 -0.01 -0.45 -0.05 0.01 -0.01 -0.05 0.03 0.03 -0.03 0.02 -0.00 -0.07 0.03 0.05 0.01 0.02 0.17 0.14 -0.01 0.45 -0.05 0.03 -0.03 -0.05 0.01 0.01 -0.07 0.03 -0.05 -0.03 0.02 0.00 0.00 -0.00 -0.09 0.00 -0.00 -0.09 -0.05 0.05 -0.03 0.05 -0.05 -0.03 0.08 -0.04 0.02 -0.08 0.04 0.02 -0.12 0.06 0.19 -0.27 0.11 0.55 0.03 0.01 -0.06 0.01 0.05 -0.08 -0.03 0.06 -0.01 0.03 -0.00 -0.11 0.12 -0.06 0.19 0.27 -0.11 0.55 -0.01 -0.05 -0.08 -0.03 -0.01 -0.06 -0.03 0.00 -0.11 0.03 -0.06 -0.01 0.00 -0.00 -0.17 0.00 0.00 -0.17 -0.01 0.10 -0.00 0.01 -0.10 -0.00 -0.05 0.02 0.12 0.05 -0.02 0.12 0.15 0.09 0.03 0.08 -0.13 -0.15 -0.06 0.28 0.07 0.29 0.07 0.01 0.26 0.18 -0.14 0.05 0.26 0.00 -0.15 -0.09 0.03 -0.08 0.13 -0.15 -0.29 -0.07 0.01 0.06 -0.28 0.07 -0.05 -0.26 0.00 -0.26 -0.18 -0.14 0.00 -0.00 -0.15 -0.00 0.00 -0.15 0.04 0.10 0.02 -0.04 -0.10 0.02 0.02 -0.04 0.19 -0.02 0.04 0.19 0.22 -0.20 0.09 0.18 -0.12 0.28 0.18 0.08 -0.02 -0.13 -0.19 -0.04 -0.28 0.03 -0.02 -0.13 0.09 -0.07 -0.22 0.20 0.09 -0.18 0.12 0.28 0.13 0.19 -0.04 -0.18 -0.08 -0.02 0.13 -0.09 -0.07 0.28 -0.03 -0.02 0.12 -0.08 0.00 0.07 0.07 0.00 -0.12 -0.03 -0.06 -0.12 -0.03 0.06 -0.38 0.10 -0.03 -0.38 0.10 0.03 -0.03 0.03 0.03 -0.24 0.04 0.46 0.04 -0.00 -0.11 0.09 0.03 -0.05 0.06 0.01 0.11 0.05 0.01 -0.05 -0.03 0.03 -0.03 -0.24 0.04 -0.46 0.09 0.03 0.05 0.04 -0.00 0.11 0.05 0.01 0.05 0.06 0.01 -0.11 -0.05 0.03 -0.00 0.74 -0.31 -0.00 -0.07 0.01 -0.01 -0.07 0.01 0.01 0.30 -0.20 0.12 0.30 -0.20 -0.12 0.01 -0.00 0.04 -0.02 -0.05 0.03 -0.01 0.03 -0.01 0.04 -0.02 -0.01 0.06 -0.00 -0.10 -0.01 0.02 -0.05 0.01 -0.00 -0.04 -0.02 -0.05 -0.03 0.04 -0.02 0.01 -0.01 0.03 0.01 -0.01 0.02 0.05 0.06 -0.00 0.10 0.00 -0.00 0.14 -0.00 0.00 0.15 -0.03 -0.05 0.02 0.03 0.05 0.02 -0.10 0.07 -0.09 0.10 -0.07 -0.09 0.07 -0.01 -0.07 -0.21 -0.02 0.43 0.02 0.02 -0.06 0.08 -0.02 -0.03 -0.11 0.09 0.42 0.00 0.05 0.04 -0.07 0.01 -0.07 0.21 0.02 0.43 -0.08 0.02 -0.03 -0.02 -0.02 -0.06 -0.00 -0.05 0.04 0.11 -0.09 0.42 -0.03 0.01 0.00 0.12 -0.17 0.00 0.02 0.03 0.05 0.02 0.03 -0.05 0.17 -0.04 0.02 0.17 -0.04 -0.02 0.02 -0.00 -0.11 -0.15 0.08 0.33 0.01 -0.03 0.01 -0.03 -0.00 -0.05 -0.21 0.03 0.49 0.06 -0.03 -0.01 0.02 -0.00 0.11 -0.15 0.08 -0.33 -0.03 -0.00 0.05 0.01 -0.03 -0.01 0.06 -0.03 0.01 -0.21 0.03 -0.49 -0.03 0.01 -0.00 0.25 -0.21 -0.00 0.03 -0.02 0.04 0.03 -0.02 -0.04 0.02 -0.04 -0.07 0.02 -0.04 0.07 -0.05 0.06 0.02 0.13 0.25 -0.08 0.18 -0.10 -0.15 -0.18 0.06 -0.05 -0.03 -0.06 -0.34 0.25 -0.12 -0.21 -0.05 0.06 -0.02 0.13 0.25 0.08 -0.18 0.06 0.05 0.18 -0.10 0.15 0.25 -0.12 0.21 -0.03 -0.06 0.34 -0.00 -0.00 -0.08 -0.00 -0.00 -0.07 0.07 0.09 0.10 -0.07 -0.09 0.10 -0.22 0.08 0.21 0.22 -0.08 0.21 -0.13 0.04 -0.12 -0.22 0.03 0.01 -0.05 0.13 0.08 -0.12 -0.02 -0.07 -0.25 -0.03 0.38 -0.06 0.15 0.09 0.13 -0.04 -0.12 0.22 -0.03 0.01 0.12 0.02 -0.07 0.05 -0.13 0.08 0.06 -0.15 0.09 0.25 0.03 0.38 0.02 0.04 0.00 0.14 0.25 0.00 -0.06 -0.02 -0.09 -0.06 -0.02 0.09 -0.11 0.06 0.18 -0.11 0.06 -0.18 0.17 -0.00 0.07 0.31 0.19 0.09 -0.03 -0.07 0.05 -0.08 0.02 -0.03 -0.30 0.32 0.04 -0.07 -0.08 0.03 0.17 -0.00 -0.07 0.31 0.19 -0.09 -0.08 0.02 0.03 -0.03 -0.07 -0.05 -0.07 -0.08 -0.03 -0.30 0.32 -0.04 0.00 -0.00 0.01 0.00 0.00 0.03 0.04 0.14 0.12 -0.04 -0.14 0.12 -0.40 0.06 0.03 0.40 -0.06 0.03 -0.04 -0.02 -0.03 -0.07 -0.08 -0.05 0.06 -0.06 -0.10 0.07 -0.01 0.05 0.18 -0.09 -0.13 0.16 -0.14 -0.40 0.04 0.02 -0.03 0.07 0.08 -0.05 -0.07 0.01 0.05 -0.06 0.06 -0.10 -0.16 0.14 -0.40 -0.18 0.09 -0.13 -0.00 -0.00 0.23 0.00 0.00 0.24 -0.04 -0.03 -0.01 0.04 0.03 -0.01 -0.14 0.08 -0.12 0.14 -0.08 -0.12 -0.04 0.01 0.04 -0.07 -0.15 -0.16 0.00 0.18 -0.12 -0.10 -0.03 0.03 -0.04 0.08 -0.48 -0.00 0.21 -0.03 0.04 -0.01 0.04 0.07 0.15 -0.16 0.10 0.03 0.03 -0.00 -0.18 -0.12 0.00 -0.21 -0.03 0.04 -0.08 -0.48 0.08 -0.11 -0.00 -0.40 0.14 -0.00 -0.05 0.02 0.02 -0.05 0.02 -0.02 0.23 -0.23 -0.10 0.23 -0.23 0.10 0.04 -0.05 0.07 0.12 -0.10 -0.16 0.03 0.16 -0.05 -0.07 -0.06 -0.06 -0.17 -0.03 0.21 0.16 0.10 -0.27 0.04 -0.05 -0.07 0.12 -0.10 0.16 -0.07 -0.06 0.06 0.03 0.16 0.05 0.16 0.10 0.27 -0.17 -0.03 -0.21 -0.08 0.03 0.00 0.42 -0.11 -0.00 0.06 -0.04 -0.03 0.06 -0.04 0.03 -0.35 0.14 -0.14 -0.35 0.14 0.14 -0.04 -0.01 0.05 0.09 -0.05 -0.27 0.02 0.04 0.00 0.01 -0.02 -0.06 -0.09 -0.04 0.36 0.03 0.05 0.03 -0.04 -0.01 -0.05 0.09 -0.05 0.27 0.01 -0.02 0.06 0.02 0.04 -0.00 0.03 0.05 -0.03 -0.09 -0.04 -0.36 -0.00 0.00 -0.05 0.00 -0.00 -0.05 0.01 -0.00 0.00 -0.01 0.00 0.00 0.04 -0.01 0.04 -0.04 0.01 0.04 0.03 0.00 -0.09 -0.20 0.08 0.45 -0.02 -0.00 0.03 -0.03 0.01 0.07 0.14 -0.04 -0.44 -0.02 0.01 0.09 -0.03 -0.00 -0.09 0.20 -0.08 0.45 0.03 -0.01 0.07 0.02 0.00 0.03 0.02 -0.01 0.09 -0.14 0.04 -0.44 -0.05 0.01 -0.00 0.26 -0.06 -0.00 0.05 -0.02 -0.02 0.05 -0.02 0.02 -0.27 0.09 -0.18 -0.27 0.09 0.18 0.08 -0.06 -0.06 -0.13 -0.03 0.39 0.00 0.12 0.01 -0.09 -0.04 0.04 0.06 -0.12 -0.33 -0.02 0.12 -0.01 0.08 -0.06 0.06 -0.13 -0.03 -0.39 -0.09 -0.04 -0.04 0.00 0.12 -0.01 -0.02 0.12 0.01 0.06 -0.12 0.33 0.00 -0.00 0.04 -0.00 0.00 0.04 0.13 -0.02 0.02 -0.13 0.02 0.02 0.53 -0.34 0.22 -0.53 0.34 0.22 -0.04 -0.00 -0.02 -0.09 -0.08 -0.03 0.03 0.02 -0.05 0.04 -0.02 0.01 0.03 -0.02 0.02 0.09 0.02 -0.06 0.04 0.00 -0.02 0.09 0.08 -0.03 -0.04 0.02 0.01 -0.03 -0.02 -0.05 -0.09 -0.02 -0.06 -0.03 0.02 0.02 0.00 0.00 -0.09 0.00 0.00 -0.10 -0.07 -0.10 -0.01 0.07 0.10 -0.01 -0.01 0.33 0.26 0.01 -0.33 0.26 -0.07 -0.02 -0.01 -0.15 -0.19 -0.11 0.12 0.02 0.01 0.04 -0.04 0.03 0.10 -0.12 0.01 0.37 0.05 0.22 0.07 0.02 -0.01 0.15 0.19 -0.11 -0.04 0.04 0.03 -0.12 -0.02 0.01 -0.37 -0.05 0.22 -0.10 0.12 0.01 0.04 0.06 0.00 0.12 0.53 0.00 -0.06 -0.01 -0.05 -0.06 -0.01 0.05 0.06 -0.11 0.06 0.06 -0.11 -0.06 -0.05 0.01 -0.03 0.02 0.14 0.01 0.09 0.01 0.10 -0.03 -0.04 -0.00 0.12 -0.30 0.06 0.24 0.06 0.33 -0.05 0.01 0.03 0.02 0.14 -0.01 -0.03 -0.04 0.00 0.09 0.01 -0.10 0.24 0.06 -0.33 0.12 -0.30 -0.06 -0.00 0.01 -0.00 0.10 0.18 -0.00 0.00 -0.01 -0.01 0.00 -0.01 0.01 -0.05 -0.03 -0.09 -0.05 -0.03 0.09 -0.02 0.01 -0.02 -0.19 -0.23 -0.04 -0.01 -0.01 0.05 0.01 -0.00 0.02 -0.15 0.29 -0.10 0.44 -0.10 -0.22 -0.02 0.01 0.02 -0.19 -0.23 0.04 0.01 -0.00 -0.02 -0.01 -0.01 -0.05 0.44 -0.10 0.22 -0.15 0.29 0.10 -0.00 0.00 -0.05 0.00 0.00 -0.05 0.00 -0.01 0.04 -0.00 0.01 0.04 -0.01 0.04 0.09 0.01 -0.04 0.09 -0.00 -0.01 0.00 -0.16 -0.30 -0.09 -0.01 -0.05 -0.03 0.01 0.03 0.01 -0.23 0.45 -0.11 -0.23 0.01 0.18 0.00 0.01 0.00 0.16 0.30 -0.09 -0.01 -0.03 0.01 0.01 0.05 -0.03 0.23 -0.01 0.18 0.23 -0.45 -0.11 -0.00 -0.00 -0.03 -0.00 -0.00 -0.03 -0.00 -0.06 0.05 0.00 0.06 0.05 0.04 0.27 0.42 -0.04 -0.27 0.42 0.01 0.03 0.01 0.19 0.27 0.01 -0.03 0.00 -0.08 0.00 -0.00 0.00 0.06 -0.10 0.01 -0.33 0.02 -0.08 -0.01 -0.03 0.01 -0.19 -0.27 0.01 -0.00 0.00 0.00 0.03 -0.00 -0.08 0.33 -0.02 -0.08 -0.06 0.10 0.01 0.01 0.04 -0.00 0.21 0.59 -0.00 0.01 -0.02 0.04 0.01 -0.02 -0.04 0.05 -0.22 -0.31 0.05 -0.22 0.31 0.00 -0.02 -0.00 -0.09 -0.15 -0.02 0.01 -0.02 -0.04 0.00 0.02 -0.02 -0.06 0.12 -0.01 -0.30 0.03 0.10 0.00 -0.02 0.00 -0.09 -0.15 0.02 0.00 0.02 0.02 0.01 -0.02 0.04 -0.30 0.03 -0.10 -0.06 0.12 0.01 0.01 0.02 0.00 -0.12 -0.23 0.00 -0.01 0.00 -0.00 -0.01 0.00 0.00 0.03 0.11 0.22 0.03 0.11 -0.22 0.01 -0.02 0.01 -0.19 -0.34 -0.06 0.05 0.01 -0.03 -0.03 0.01 -0.02 -0.12 0.16 -0.06 0.02 0.13 0.43 0.01 -0.02 -0.01 -0.19 -0.34 0.06 -0.03 0.01 0.02 0.05 0.01 0.03 0.02 0.13 -0.43 -0.12 0.16 0.06 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.05 0.01 -0.00 -0.05 0.01 -0.05 -0.15 -0.19 0.05 0.15 -0.19 -0.02 0.03 -0.00 0.08 0.15 -0.04 0.06 -0.01 -0.06 0.02 -0.02 0.02 0.10 -0.15 0.03 -0.23 0.15 0.54 0.02 -0.03 -0.00 -0.08 -0.15 -0.04 -0.02 0.02 0.02 -0.06 0.01 -0.06 0.23 -0.15 0.54 -0.10 0.15 0.03 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.02 0.00 0.01 -0.02 -0.06 -0.04 -0.02 0.24 0.42 0.05 -0.02 0.01 0.00 0.05 -0.07 0.02 -0.22 0.37 -0.10 0.22 0.01 0.03 0.06 0.04 -0.02 -0.24 -0.42 0.05 -0.05 0.07 0.02 0.02 -0.01 0.00 -0.22 -0.01 0.03 0.22 -0.37 -0.10 -0.02 -0.03 -0.00 0.13 0.32 -0.00 -0.00 -0.03 0.05 -0.00 -0.03 -0.05 0.00 0.20 0.32 0.00 0.20 -0.32 0.04 0.03 0.02 -0.15 -0.29 -0.05 0.00 -0.00 0.02 -0.03 0.05 -0.02 0.16 -0.28 0.09 -0.07 -0.07 -0.24 0.04 0.03 -0.02 -0.15 -0.29 0.05 -0.03 0.05 0.02 0.00 -0.00 -0.02 -0.07 -0.07 0.24 0.16 -0.28 -0.09 -0.02 0.01 -0.00 0.17 0.41 -0.00 0.02 -0.05 0.12 0.02 -0.05 -0.12 0.00 0.20 0.23 0.00 0.20 -0.23 0.01 0.03 0.01 0.14 0.23 0.04 -0.09 0.02 -0.10 0.03 -0.07 0.01 -0.05 0.06 -0.05 0.34 0.09 0.24 0.01 0.03 -0.01 0.14 0.23 -0.04 0.03 -0.07 -0.01 -0.09 0.02 0.10 0.34 0.09 -0.24 -0.05 0.06 0.05 -0.00 -0.00 -0.04 0.00 0.00 -0.04 0.01 0.00 0.07 -0.01 -0.00 0.07 -0.00 -0.02 0.06 0.00 0.02 0.06 0.07 0.01 0.04 0.03 -0.07 0.02 -0.13 -0.03 -0.09 -0.05 -0.01 -0.03 0.00 -0.10 0.01 0.57 0.04 0.34 -0.07 -0.01 0.04 -0.03 0.07 0.02 0.05 0.01 -0.03 0.13 0.03 -0.09 -0.57 -0.04 0.34 -0.00 0.10 0.01 -0.03 -0.08 0.00 0.11 0.22 0.00 -0.00 -0.01 0.02 -0.00 -0.01 -0.02 0.01 0.19 0.30 0.01 0.19 -0.30 -0.08 -0.04 -0.03 0.06 0.19 0.02 0.10 0.05 0.04 0.03 -0.03 0.02 -0.18 0.32 -0.09 -0.31 0.02 -0.18 -0.08 -0.04 0.03 0.06 0.19 -0.02 0.03 -0.03 -0.02 0.10 0.05 -0.04 -0.31 0.02 0.18 -0.18 0.32 0.09 -0.00 -0.00 -0.16 0.00 0.00 -0.18 -0.03 -0.15 0.17 0.03 0.15 0.17 0.03 -0.27 -0.52 -0.03 0.27 -0.52 -0.00 0.04 0.00 -0.01 0.01 -0.02 0.01 0.04 -0.01 -0.01 -0.04 -0.00 -0.02 -0.02 -0.03 -0.06 -0.02 -0.25 0.00 -0.04 0.00 0.01 -0.01 -0.02 0.01 0.04 -0.00 -0.01 -0.04 -0.01 0.06 0.02 -0.25 0.02 0.02 -0.03 0.14 0.34 -0.00 -0.38 -0.38 -0.00 -0.03 -0.19 0.05 -0.03 -0.19 -0.05 -0.08 -0.10 0.11 -0.08 -0.10 -0.11 0.00 0.12 -0.01 -0.12 -0.00 -0.00 0.02 0.04 0.02 0.01 -0.12 -0.01 -0.12 0.04 -0.04 -0.27 -0.02 -0.29 0.00 0.12 0.01 -0.12 -0.00 0.00 0.01 -0.12 0.01 0.02 0.04 -0.02 -0.27 -0.02 0.29 -0.12 0.04 0.04 -0.08 -0.21 0.00 0.12 0.11 -0.00 0.03 0.12 -0.07 0.03 0.12 0.07 -0.01 0.05 -0.13 -0.01 0.05 0.13 0.06 0.30 0.00 -0.28 -0.14 -0.07 0.02 -0.05 -0.01 -0.02 -0.26 0.01 -0.19 -0.06 -0.10 -0.30 -0.01 0.11 0.06 0.30 -0.00 -0.28 -0.14 0.07 -0.02 -0.26 -0.01 0.02 -0.05 0.01 -0.30 -0.01 -0.11 -0.19 -0.06 0.10 -0.00 -0.00 0.03 -0.00 -0.00 0.04 -0.01 0.04 -0.05 0.01 -0.04 -0.05 0.02 0.08 0.13 -0.02 -0.08 0.13 0.07 0.34 0.00 -0.28 -0.11 -0.09 -0.01 -0.08 0.04 0.01 -0.32 0.01 -0.27 0.04 -0.13 -0.01 -0.14 -0.14 -0.07 -0.34 0.00 0.28 0.11 -0.09 -0.01 0.32 0.01 0.01 0.08 0.04 0.01 0.14 -0.14 0.27 -0.04 -0.13 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.04 -0.05 0.03 -0.04 -0.05 -0.03 -0.00 0.00 -0.00 0.03 -0.03 0.02 -0.00 -0.06 0.01 0.00 0.00 0.00 -0.03 -0.02 -0.01 0.04 0.68 -0.17 -0.00 0.00 0.00 0.03 -0.03 -0.02 0.00 0.00 -0.00 -0.00 -0.06 -0.01 0.04 0.68 0.17 -0.03 -0.02 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.03 0.00 0.01 0.00 -0.00 -0.01 0.00 0.04 0.06 -0.04 -0.04 -0.06 -0.04 -0.00 0.00 -0.00 0.03 -0.02 0.01 -0.00 -0.06 0.01 -0.00 -0.00 0.00 0.01 0.01 0.00 0.04 0.68 -0.17 0.00 -0.00 -0.00 -0.03 0.02 0.01 0.00 0.00 0.00 0.00 0.06 0.01 -0.04 -0.68 -0.17 -0.01 -0.01 0.00 -0.00 -0.00 -0.06 0.00 0.00 0.67 0.02 0.03 0.02 -0.02 -0.03 0.02 0.27 0.37 -0.24 -0.27 -0.37 -0.24 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 -0.00 0.00 0.00 0.00 -0.01 -0.01 -0.00 -0.00 -0.07 0.02 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.00 0.07 0.02 0.01 0.01 -0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.03 -0.05 -0.03 -0.03 -0.05 0.03 0.36 0.50 -0.32 0.36 0.50 0.32 -0.00 0.00 -0.00 0.03 -0.02 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.00 0.00 0.06 -0.02 -0.00 0.00 0.00 0.03 -0.02 -0.01 0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 0.06 0.02 -0.02 -0.01 0.00 0.00 -0.00 -0.07 -0.00 -0.00 0.74 -0.02 -0.03 -0.02 0.02 0.03 -0.02 -0.24 -0.34 0.21 0.24 0.34 0.21 -0.00 0.00 -0.00 0.04 -0.03 0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.04 -0.01 0.00 -0.00 -0.00 -0.04 0.03 0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.04 -0.01 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.02 -0.02 0.02 -0.02 -0.02 -0.02 -0.04 0.03 -0.02 0.48 -0.35 0.25 0.00 0.01 -0.00 0.02 0.01 0.01 -0.23 -0.15 -0.06 -0.00 -0.06 0.01 -0.04 0.03 0.02 0.48 -0.35 -0.25 0.02 0.01 -0.01 0.00 0.01 0.00 -0.00 -0.06 -0.01 -0.23 -0.15 0.06 -0.00 -0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 0.02 -0.01 -0.01 -0.02 -0.01 -0.04 0.03 -0.02 0.47 -0.35 0.25 0.00 0.00 0.00 0.02 0.01 0.01 -0.25 -0.17 -0.07 -0.00 -0.03 0.01 0.04 -0.03 -0.02 -0.47 0.35 0.25 -0.02 -0.01 0.01 -0.00 -0.00 0.00 0.00 0.03 0.01 0.25 0.17 -0.07 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.02 0.02 -0.01 0.21 -0.16 0.11 0.00 -0.00 0.00 -0.05 -0.04 -0.01 0.52 0.36 0.14 -0.00 0.02 -0.00 -0.02 0.02 0.01 0.21 -0.16 -0.11 -0.05 -0.04 0.01 0.00 -0.00 -0.00 -0.00 0.02 0.00 0.52 0.36 -0.14 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 0.01 -0.01 -0.01 -0.01 -0.01 -0.02 0.02 -0.01 0.22 -0.17 0.12 0.00 0.00 0.00 -0.04 -0.04 -0.01 0.51 0.35 0.14 -0.00 -0.04 0.01 0.02 -0.02 -0.01 -0.22 0.17 0.12 0.04 0.04 -0.01 -0.00 -0.00 0.00 0.00 0.04 0.01 -0.51 -0.35 0.14 6 1 6 6 1 1 6 1 6 6 1 1 6 1 6 6 1 1 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 6 1 6 6 1 1 6 1 6 6 1 1 6 1 6 6 1 1 12.00000 1.00783 12.00000 12.00000 1.00783 1.00783 12.00000 1.00783 12.00000 12.00000 1.00783 1.00783 12.00000 1.00783 12.00000 12.00000 1.00783 1.00783 117.07043 748.67162 799.48655 885.88198 0.38556 -0.0 0.92268 0.92268 0.0 -0.38556 -0.0 1.0 0.0 asymmetric 2 0.11569 0.10834 0.09777 2.41059 2.25738 2.03723 397677.7 259.42 491.80 542.99 611.60 676.91 737.64 894.66 899.60 1031.66 1055.71 1082.87 1199.48 1234.69 1265.94 1280.37 1319.58 1349.74 1378.01 1390.43 1413.83 1430.42 1533.70 1537.60 1658.99 1692.40 1712.85 1713.14 1730.39 1745.78 1900.13 1913.31 1966.56 2027.22 2032.74 2157.74 2237.46 2385.38 2426.34 4579.54 4580.13 4616.19 4631.31 4642.71 4654.45 4655.06 4689.31 4691.51 0.151467 0.157662 0.158606 0.122085 -347.580131 -347.573936 -347.572992 -347.609513 98.934 26.610 76.865 0.000 0.000 0.000 0.889 2.981 40.188 0.889 2.981 26.386 97.157 20.648 10.291 1 0.629 1.866 2.325 2 0.721 1.592 1.204 3 0.748 1.518 1.050 4 0.787 1.416 0.875 5 0.827 1.316 0.736 6 0.868 1.222 0.627 0.699674e-56 -56.155104 -129.301906 0.327350e+14 13.515013 31.119467 0.107824e-68 -68.967284 -158.803039 1 0.111383e+01 0.046818 0.107803 2 0.542600e+00 -0.265520 -0.611382 3 0.479959e+00 -0.318796 -0.734055 4 0.411457e+00 -0.385675 -0.888050 5 0.358373e+00 -0.445665 -1.026182 6 0.316948e+00 -0.499013 -1.149019 0.504467e+01 0.702833 1.618333 1 0.172091e+01 0.235757 0.542851 2 0.123784e+01 0.092666 0.213372 3 0.119308e+01 0.076670 0.176538 4 0.114753e+01 0.059765 0.137613 5 0.111517e+01 0.047340 0.109005 6 0.109199e+01 0.038220 0.088005 0.100000e+01 0.000000 0.000000 0.497880e+08 7.697125 17.723285 0.130333e+06 5.115055 11.777849 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 0.6666 0.6666 -41.8116 -35.3399 -42.1722 3.3969 0.0000 0.0000 -2.0370 4.4347 -2.3977 3.3969 0.0000 0.0000 0.0000 0.0000 21.3150 0.0000 0.0000 -13.5024 0.0000 0.0000 -1.1294 6.3617 -276.7742 -327.2369 -321.1574 -14.3453 -0.0000 -7.1781 0.0000 0.0000 0.0000 -93.5538 -101.0159 -106.6092 0.0000 0.0000 -0.9694 (A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(A)|(B)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B) (A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(A)|(B)|(A)|(B)|(B)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B) 0 1-A -347.7315981 2.179E-9 1.114E-4 0.1514674 0.1576617 -1.5354522,3.3180483,-1.7825961,2.5053842,0.,0. C02 [C2(C1H1),X(C8H8)] 0. 0. 0.2622743 -0.3447138 -0.0731001 0. -0.494764 -0.5116028 0. 0. 0. -0.2223526 0.0641377 -0.1245663 0. 0.0021933 0.1491256 0. 0. 0. 0.171085 0.3251429 0.1383702 -0.1385471 0.1016892 0.2283359 0.0315538 -0.4241082 -0.1339722 0.4606707 0.3251429 0.1383702 0.1385471 0.1016892 0.2283359 -0.0315538 0.4241082 0.1339722 0.4606707 0.1540094 0.0263399 -0.0143557 -0.0181417 0.1150398 -0.0242981 0.015701 0.0119098 0.0822037 0.1540094 0.0263399 0.0143557 -0.0181417 0.1150398 0.0242981 -0.015701 -0.0119098 0.0822037 -0.0487637 0.062535 -0.0216603 0.0271859 -0.0188244 -0.1297621 -0.0209687 -0.0165489 -0.1924897 0.0865634 -0.0173556 -0.0246202 -0.017427 0.1166368 0.0002498 0.0660441 -0.0020316 0.2036845 -0.2526233 -0.1027487 0.204359 0.0465171 0.1816406 -0.1008637 -0.0929673 0.0284747 0.0107038 0.1954452 -0.0250423 0.1823096 0.0724062 -0.1096062 0.0760377 -0.1382046 -0.0484744 -0.2370577 0.1051155 0.0100968 -0.021675 0.0446685 0.1096816 0.0488421 -0.0636384 0.0298674 0.0990417 0.0753986 0.0066378 -0.0107928 -0.0106129 0.0583345 0.0088217 -0.0208489 0.0090959 0.0988767 -0.0487637 0.062535 0.0216603 0.0271859 -0.0188243 0.1297621 0.0209687 0.0165489 -0.1924897 0.0865634 -0.0173556 0.0246202 -0.017427 0.1166368 -0.0002498 -0.0660441 0.0020316 0.2036845 0.1954452 -0.0250423 -0.1823096 0.0724062 -0.1096062 -0.0760377 0.1382046 0.0484744 -0.2370577 -0.2526233 -0.1027487 -0.204359 0.0465171 0.1816406 0.1008637 0.0929673 -0.0284747 0.0107038 0.0753986 0.0066378 0.0107928 -0.0106129 0.0583345 -0.0088217 0.0208489 -0.0090959 0.0988767 0.1051155 0.0100968 0.021675 0.0446685 0.1096816 -0.0488421 0.0636384 -0.0298674 0.0990417 75.0249031|7.4334079|92.8158706|0.|0.|78.5017582 -0.000000000 -0.000000000 0.000108118 0.000000000 -0.000000000 0.000105417 0.000024639 -0.000022690 -0.000090984 -0.000024639 0.000022690 -0.000090984 -0.000010886 -0.000132194 0.000077220 0.000010886 0.000132194 0.000077220 0.000132663 0.000301743 0.000028263 -0.000090099 0.000080236 -0.000048118 -0.000059638 -0.000032008 -0.000150380 0.000109983 -0.000220188 0.000165194 -0.000108226 -0.000099851 -0.000062962 -0.000000617 0.000151288 -0.000025001 -0.000132663 -0.000301743 0.000028263 0.000090099 -0.000080236 -0.000048118 -0.000109983 0.000220188 0.000165194 0.000059638 0.000032008 -0.000150380 0.000000617 -0.000151288 -0.000025001 0.000108226 0.000099851 -0.000062962 108.0963 AuxInfo=1/0/N:1;3;4;7;9;10;13;15;16;2;5;6;8;11;12;14;17;18/rA:18nC0H0C0C0H0H0C0H0C0C0H0H0C0H0C0C0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:0,0,1.7397;0,0,2.8309;.3864,1.1449,1.0675;-.3864,-1.1449,1.0675;-.9515,-1.9316,1.5733;.9515,1.9316,1.5733;-1.2208,.6977,-.8384;-2.031,1.2924,-1.2596;-.0058,1.3936,-.3473;-1.282,-.6362,-.774;-2.1579,-1.2346,-1.0186;.044,2.4528,-.6136;1.2208,-.6977,-.8384;2.031,-1.2924,-1.2596;1.282,.6362,-.774;.0058,-1.3936,-.3473;-.044,-2.4528,-.6136;2.1579,1.2346,-1.0186;