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 31 171 (5D, 7F) def2SVP 15 15 C2V[C2(CH),SGV(C4H4),X(C4H4)] C2V[C2(CH),SGV(C4H4),X(C4H4)] RLC-wHPBE def2SVP FTS # opt=(calcfc,ts,noeigen,maxstep=10,maxcyc=20,gdiis) freq LC-wHPBE/def2SVP 108.0963 1 1 AuxInfo=1/0/N:1;2;3;4;7;9;13;15;17;5;6;8;10;11;12;14;16;18/rA:18nC0C0C0C0H0H0C0H0C0H0H0H0C0H0C0H0C0H0/rB:;;;;;;;;;;;;;;;;;/rC:1.2379,.6549,-.8869;0,1.3705,-.3083;0,-1.3705,-.3083;1.2379,-.6549,-.8869;2.0319,1.2734,-1.2796;2.0319,-1.2734,-1.2796;0,1.2089,1.1564;0,2.1109,1.7622;0,-1.2089,1.1564;0,-2.1109,1.7622;0,-2.4235,-.5723;0,2.4235,-.5723;-1.2379,-.6549,-.8869;-2.0319,-1.2734,-1.2796;-1.2379,.6549,-.8869;-2.0319,1.2734,-1.2796;0,0,1.8235;0,0,2.9051; /home/kwy/g16/g16 Output=/mnt/Data/PCQC/benchmark(3)/benchmark/Try/bench/LC-wHPBE/TS3_SVP.log # opt=(calcfc,ts,noeigen,maxstep=10,maxcyc=20,gdiis) freq LC-wHPBE/def 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=43,7=101,11=2,25=1,30=1,71=2,74=-71,140=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=43,7=101,11=2,25=1,30=1,71=1,74=-71/1,2,3 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 2 2 2 3 3 3 3 4 7 7 9 9 13 13 15 17 2 4 5 7 12 15 4 9 11 13 6 8 17 10 17 14 15 16 18 1.5425 1.3097 1.0805 1.4736 1.0856 1.5425 1.5425 1.4736 1.0856 1.5425 1.0805 1.0865 1.3808 1.0865 1.3808 1.0805 1.3097 1.0805 1.0816 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 1 1 1 7 7 12 4 4 4 9 9 11 1 1 3 2 2 8 3 3 10 3 3 14 2 2 13 7 7 9 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 4 5 5 7 12 15 12 15 15 9 11 13 11 13 13 3 6 6 8 17 17 10 17 17 14 15 15 13 16 16 9 18 18 117.6421 117.4212 124.9253 108.7835 111.0251 106.7433 110.3707 108.7835 111.0251 108.7835 111.0251 106.7433 110.3707 108.7835 111.0251 117.6421 124.9253 117.4212 117.5898 125.1832 117.2271 117.5898 125.1832 117.2271 117.4212 117.6421 124.9253 117.6421 117.4212 124.9253 122.2213 118.8893 118.8893 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 4 4 5 5 5 2 2 5 5 1 1 12 12 15 15 1 1 7 7 12 12 9 9 11 11 13 13 4 4 11 11 13 13 4 4 9 9 11 11 2 2 8 8 3 3 10 10 3 3 14 14 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 7 7 7 7 9 9 9 9 13 13 13 13 2 2 2 2 2 2 4 4 4 4 7 7 7 7 7 7 15 15 15 15 15 15 4 4 4 4 4 4 9 9 9 9 9 9 13 13 13 13 13 13 17 17 17 17 17 17 17 17 15 15 15 15 7 12 15 7 12 15 3 6 3 6 8 17 8 17 8 17 13 16 13 16 13 16 1 6 1 6 1 6 10 17 10 17 10 17 14 15 14 15 14 15 9 18 9 18 7 18 7 18 2 16 2 16 72.011 -166.346 -45.2137 -109.1588 12.4842 133.6166 0.0 178.7336 -178.7336 0.0 122.0411 -57.9589 0.0 180.0 -122.0411 57.9589 45.2137 -133.6166 -72.011 109.1588 166.346 -12.4842 -72.011 109.1588 166.346 -12.4842 45.2137 -133.6166 -122.0411 57.9589 0.0 180.0 122.0411 -57.9589 133.6166 -45.2137 -109.1588 72.011 12.4842 -166.346 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 178.7336 -178.7336 0.0 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 61 31 34 54 A1 A2 B1 B2 57 30 33 51 A1 A2 B1 B2 288 180 422.5578090476 8 4.00e+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) -0.00400 0.00672 0.01096 0.01287 0.01305 0.01577 0.02062 0.02346 0.02502 0.02621 0.03090 0.04556 0.04653 0.04703 0.05362 0.06721 0.08204 0.08256 0.09598 0.10135 0.10413 0.10466 0.10525 0.12236 0.12757 0.12959 0.15664 0.15779 0.18098 0.22217 0.24045 0.24352 0.28538 0.29066 0.35891 0.37822 0.38075 0.38486 0.38756 0.39364 0.39642 0.39900 0.39922 0.39928 0.42497 0.47725 0.58118 0.71568 D34 D12 D30 D16 D33 1 0.26918 0.26918 0.26918 0.26918 0.24306 D11 D29 D15 D45 D42 1 2 0.00022516 0.00000001 0.00000017 0.00000017 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 2.90121 2.48831 2.06210 2.78773 2.06875 2.90121 2.90121 2.78773 2.06875 2.90121 2.06210 2.07333 2.61476 2.07333 2.61476 2.06210 2.48831 2.06210 2.06267 2.05198 2.06062 2.17038 1.89540 1.93945 1.87135 1.92123 1.89540 1.93945 1.89540 1.93945 1.87135 1.92123 1.89540 1.93945 2.05198 2.17038 2.06062 2.05491 2.18642 2.04186 2.05491 2.18642 2.04186 2.06062 2.05198 2.17038 2.05198 2.06062 2.17038 2.12704 2.07807 2.07807 1.26148 -2.90603 -0.78349 -1.90092 0.21475 2.33730 0.00000 3.11935 -3.11935 -0.00000 2.12683 -1.01477 0.00000 3.14159 -2.12683 1.01477 0.78349 -2.33730 -1.26148 1.90092 2.90603 -0.21475 -1.26148 1.90092 2.90603 -0.21475 0.78349 -2.33730 -2.12683 1.01477 -0.00000 3.14159 2.12683 -1.01477 2.33730 -0.78349 -1.90092 1.26148 0.21475 -2.90603 -0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 -0.00000 0.00000 3.11935 -3.11935 -0.00000 0.00007 0.00016 0.00023 0.00000 0.00017 0.00007 0.00007 0.00000 0.00017 0.00007 0.00023 0.00022 0.00004 0.00022 0.00004 0.00023 0.00016 0.00023 0.00020 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00028 0.00027 0.00042 0.00006 0.00035 -0.00028 -0.00028 0.00006 0.00035 -0.00028 0.00042 0.00041 0.00011 0.00041 0.00011 0.00042 0.00027 0.00042 0.00038 -0.00003 0.00023 -0.00020 -0.00007 0.00003 0.00017 -0.00010 -0.00007 0.00003 -0.00007 0.00003 0.00017 -0.00010 -0.00007 0.00003 -0.00003 -0.00020 0.00023 0.00005 0.00003 -0.00008 0.00005 0.00003 -0.00008 0.00023 -0.00003 -0.00020 -0.00003 0.00023 -0.00020 -0.00013 0.00006 0.00006 0.00010 -0.00006 0.00012 0.00009 -0.00006 0.00011 0.00000 -0.00000 0.00000 0.00000 -0.00007 -0.00007 0.00000 -0.00000 0.00007 0.00007 -0.00012 -0.00011 -0.00010 -0.00009 0.00006 0.00006 -0.00010 -0.00009 0.00006 0.00006 -0.00012 -0.00011 0.00007 0.00007 0.00000 -0.00000 -0.00007 -0.00007 0.00011 0.00012 0.00009 0.00010 -0.00006 -0.00006 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00054 -0.00006 0.00018 -0.00009 0.00011 0.00054 0.00054 -0.00009 0.00011 0.00054 0.00018 0.00018 -0.00008 0.00018 -0.00008 0.00018 -0.00006 0.00018 0.00013 0.00001 -0.00028 0.00027 0.00010 -0.00005 -0.00024 0.00013 0.00010 -0.00005 0.00010 -0.00005 -0.00024 0.00013 0.00010 -0.00005 0.00001 0.00027 -0.00028 -0.00005 0.00001 0.00005 -0.00005 0.00001 0.00005 -0.00028 0.00001 0.00027 0.00001 -0.00028 0.00027 0.00016 -0.00008 -0.00008 -0.00018 0.00002 -0.00022 -0.00012 0.00008 -0.00016 -0.00000 0.00005 -0.00005 -0.00000 0.00009 0.00009 -0.00000 -0.00000 -0.00009 -0.00009 0.00022 0.00016 0.00018 0.00012 -0.00002 -0.00008 0.00018 0.00012 -0.00002 -0.00008 0.00022 0.00016 -0.00009 -0.00009 -0.00000 -0.00000 0.00009 0.00009 -0.00016 -0.00022 -0.00012 -0.00018 0.00008 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00005 -0.00005 -0.00000 0.00026 0.00022 0.00060 -0.00003 0.00046 0.00026 0.00026 -0.00003 0.00046 0.00026 0.00060 0.00059 0.00003 0.00059 0.00003 0.00060 0.00022 0.00060 0.00052 -0.00001 -0.00005 0.00006 0.00003 -0.00001 -0.00007 0.00003 0.00003 -0.00001 0.00003 -0.00001 -0.00007 0.00003 0.00003 -0.00001 -0.00001 0.00006 -0.00005 -0.00000 0.00004 -0.00004 -0.00000 0.00004 -0.00004 -0.00005 -0.00001 0.00006 -0.00001 -0.00005 0.00006 0.00003 -0.00002 -0.00002 -0.00008 -0.00003 -0.00010 -0.00003 0.00001 -0.00005 0.00000 0.00005 -0.00005 0.00000 0.00002 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00010 0.00005 0.00008 0.00003 0.00003 -0.00001 0.00008 0.00003 0.00003 -0.00001 0.00010 0.00005 -0.00002 -0.00002 0.00000 0.00000 0.00002 0.00002 -0.00005 -0.00010 -0.00003 -0.00008 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00005 0.00000 2.90147 2.48853 2.06270 2.78770 2.06921 2.90147 2.90147 2.78770 2.06921 2.90147 2.06270 2.07392 2.61479 2.07392 2.61479 2.06270 2.48853 2.06270 2.06319 2.05197 2.06057 2.17044 1.89544 1.93943 1.87128 1.92126 1.89544 1.93943 1.89544 1.93943 1.87128 1.92126 1.89544 1.93943 2.05197 2.17044 2.06057 2.05491 2.18646 2.04182 2.05491 2.18646 2.04182 2.06057 2.05197 2.17044 2.05197 2.06057 2.17044 2.12707 2.07806 2.07806 1.26140 -2.90607 -0.78359 -1.90095 0.21477 2.33724 0.00000 3.11940 -3.11940 0.00000 2.12685 -1.01474 0.00000 3.14159 -2.12685 1.01474 0.78359 -2.33724 -1.26140 1.90095 2.90607 -0.21477 -1.26140 1.90095 2.90607 -0.21477 0.78359 -2.33724 -2.12685 1.01474 0.00000 3.14159 2.12685 -1.01474 2.33724 -0.78359 -1.90095 1.26140 0.21477 -2.90607 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.11940 -3.11940 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000234 0.000069 0.000659 0.000225 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.207381e-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 2 2 2 3 3 3 3 4 7 7 9 9 13 13 15 17 2 4 5 7 12 15 4 9 11 13 6 8 17 10 17 14 15 16 18 1.5353 1.3168 1.0912 1.4752 1.0947 1.5353 1.5353 1.4752 1.0947 1.5353 1.0912 1.0972 1.3837 1.0972 1.3837 1.0912 1.3168 1.0912 1.0915 -DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-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 4 1 1 1 7 7 12 4 4 4 9 9 11 1 1 3 2 2 8 3 3 10 3 3 14 2 2 13 7 7 9 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 4 5 5 7 12 15 12 15 15 9 11 13 11 13 13 3 6 6 8 17 17 10 17 17 14 15 15 13 16 16 9 18 18 117.57 118.0646 124.3536 108.5987 111.122 107.2205 110.0786 108.5987 111.122 108.5987 111.122 107.2205 110.0786 108.5987 111.122 117.57 124.3536 118.0646 117.7376 125.2725 116.9899 117.7376 125.2725 116.9899 118.0646 117.57 124.3536 117.57 118.0646 124.3536 121.8703 119.0648 119.0648 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 5 5 5 2 2 5 5 1 1 12 12 15 15 1 1 7 7 12 12 9 9 11 11 13 13 4 4 11 11 13 13 4 4 9 9 11 11 2 2 8 8 3 3 10 10 3 3 14 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 7 7 7 7 9 9 9 9 13 13 13 2 2 2 2 2 2 4 4 4 4 7 7 7 7 7 7 15 15 15 15 15 15 4 4 4 4 4 4 9 9 9 9 9 9 13 13 13 13 13 13 17 17 17 17 17 17 17 17 15 15 15 7 12 15 7 12 15 3 6 3 6 8 17 8 17 8 17 13 16 13 16 13 16 1 6 1 6 1 6 10 17 10 17 10 17 14 15 14 15 14 15 9 18 9 18 7 18 7 18 2 16 2 72.2775 -166.5034 -44.8907 -108.9146 12.3045 133.9171 0.0 178.7257 -178.7257 0.0 121.8582 -58.1418 0.0 180.0 -121.8582 58.1418 44.8907 -133.9171 -72.2775 108.9146 166.5034 -12.3045 -72.2775 108.9146 166.5034 -12.3045 44.8907 -133.9171 -121.8582 58.1418 0.0 180.0 121.8582 -58.1418 133.9171 -44.8907 -108.9146 72.2775 12.3045 -166.5034 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 178.7257 -178.7257 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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;2;3;4;7;9;13;15;17;5;6;8;10;11;12;14;16;18/rA:18nC0C0C0C0H0H0C0H0C0H0H0H0C0H0C0H0C0H0/rB:;;;;;;;;;;;;;;;;;/rC:1.2379,.6549,-.8869;0,1.3705,-.3083;0,-1.3705,-.3083;1.2379,-.6549,-.8869;2.0319,1.2734,-1.2796;2.0319,-1.2734,-1.2796;0,1.2089,1.1564;0,2.1109,1.7622;0,-1.2089,1.1564;0,-2.1109,1.7622;0,-2.4235,-.5723;0,2.4235,-.5723;-1.2379,-.6549,-.8869;-2.0319,-1.2734,-1.2796;-1.2379,.6549,-.8869;-2.0319,1.2734,-1.2796;0,0,1.8235;0,0,2.9051; 0.000000 1.542460 0.000000 2.443165 2.740954 0.000000 1.309716 2.443165 1.542460 0.000000 1.080456 2.254232 3.473093 2.122037 0.000000 2.122037 3.473093 2.254232 1.080456 2.546856 0.000000 2.452410 1.473568 2.966255 3.030022 3.172867 4.028033 0.000000 3.266483 2.198868 4.050562 4.024847 3.752679 4.983489 1.086540 0.000000 3.030022 2.966255 1.473568 2.452410 4.028033 3.172867 2.417868 3.374694 0.000000 4.024847 4.050562 2.198868 3.266483 4.983489 3.752679 3.374694 4.221898 1.086540 0.000000 3.332792 3.803150 1.085620 2.181586 4.277399 2.439579 4.022819 5.100101 2.112744 2.355318 0.000000 2.181586 1.085620 3.803150 3.332792 2.439579 4.277399 2.112744 2.355318 4.022819 5.100101 4.846992 0.000000 2.800810 2.443165 1.542460 2.475718 3.816261 3.350849 3.030022 4.024847 2.452410 3.266483 2.181586 3.332792 0.000000 3.816261 3.473093 2.254232 3.350849 4.795923 4.063792 4.028033 4.983489 3.172867 3.752679 2.439579 4.277399 1.080456 0.000000 2.475718 1.542460 2.443165 2.800810 3.350849 3.816261 2.452410 3.266483 3.030022 4.024847 3.332792 2.181586 1.309716 2.122037 0.000000 3.350849 2.254232 3.473093 3.816261 4.063792 4.795923 3.172867 3.752679 4.028033 4.983489 4.277399 2.439579 2.122037 2.546856 1.080456 0.000000 3.050768 2.534286 2.534286 3.050768 3.921681 3.921681 1.380764 2.111839 1.380764 2.111839 3.407819 3.407819 3.050768 3.921681 3.050768 3.921681 0.000000 4.042277 3.493396 3.493396 4.042277 4.823071 4.823071 2.125874 2.400488 2.125874 2.400488 4.238587 4.238587 4.042277 4.823071 4.042277 4.823071 1.081588 0.000000 C9H9(1+) C2V 4 C2V 4 C2V 4 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;2;3;4;7;9;13;15;17;5;6;8;10;11;12;14;16;18/rA:18nC0C0C0C0H0H0C0H0C0H0H0H0C0H0C0H0C0H0/rB:;;;;;;;;;;;;;;;;;/rC:1.2379,.6549,-.8869;0,1.3705,-.3083;0,-1.3705,-.3083;1.2379,-.6549,-.8869;2.0319,1.2734,-1.2796;2.0319,-1.2734,-1.2796;0,1.2089,1.1564;0,2.1109,1.7622;0,-1.2089,1.1564;0,-2.1109,1.7622;0,-2.4235,-.5723;0,2.4235,-.5723;-1.2379,-.6549,-.8869;-2.0319,-1.2734,-1.2796;-1.2379,.6549,-.8869;-2.0319,1.2734,-1.2796;0,0,1.8235;0,0,2.9051; 2.3151798 2.2536354 1.9278068 -10.38874 -10.38872 -10.33332 -10.33316 -10.32561 -10.30346 -10.30346 -10.30267 -10.30263 -1.22956 -1.12936 -1.12732 -1.06944 -0.98382 -0.98161 -0.88545 -0.86850 -0.84182 -0.81834 -0.79450 -0.76178 -0.75916 -0.73973 -0.71193 -0.70450 -0.65180 -0.64807 -0.63128 -0.61826 -0.56467 -0.53600 -0.24166 -0.08995 -0.06366 -0.03015 -0.02335 0.01888 0.02524 0.05578 0.06436 0.07413 0.08956 0.09196 0.11813 0.12031 0.14397 0.15600 0.16707 0.20965 0.22375 0.22937 0.29388 0.31043 0.33273 0.33451 0.34397 0.34676 0.35593 0.37171 0.38058 0.44285 0.46103 0.46684 0.48300 0.48486 0.51598 0.52054 0.53223 0.54599 0.54798 0.55119 0.56450 0.58728 0.59074 0.59590 0.59766 0.62310 0.62356 0.63514 0.63874 0.65592 0.66297 0.66833 0.68337 0.69406 0.70302 0.70897 0.72857 0.78977 0.79898 0.81092 0.81220 0.89991 0.97348 0.99174 1.07630 1.16555 1.19370 1.20590 1.20655 1.22378 1.23759 1.30923 1.39647 1.48873 1.49824 1.51890 1.53272 1.54678 1.56292 1.59788 1.61593 1.64416 1.65467 1.65654 1.66915 1.68570 1.70203 1.72520 1.73917 1.74638 1.75174 1.76775 1.80419 1.80831 1.87408 1.87750 1.89842 1.89928 1.91894 1.94467 1.94567 1.96761 1.97676 1.98735 2.00204 2.01996 2.02631 2.03588 2.05071 2.10865 2.10984 2.17682 2.22055 2.27006 2.28722 2.30869 2.31089 2.37735 2.41597 2.45984 2.46232 2.47698 2.50158 2.58684 2.65014 2.68670 2.70768 2.72138 2.73095 2.73860 2.77039 2.78582 2.87011 2.89617 2.93148 2.97219 3.00586 3.21862 3.31356 3.38913 1-A1. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C C C C H H C H C H H H C H C H C H -0.001062 -0.085839 -0.085839 -0.001062 0.100278 0.100278 0.133397 0.124038 0.133397 0.124038 0.093348 0.093348 -0.001062 0.100278 -0.001062 0.100278 -0.027583 0.100830 1.00000 0.0000 0.0000 2.1513 2.1513 -45.1169 -33.2962 -40.2464 -0.0000 0.0000 -0.0000 -5.5637 6.2570 -0.6933 -0.0000 0.0000 -0.0000 0.0000 -0.0000 24.3710 -0.0000 0.0000 -13.4587 -0.0000 0.0000 4.9841 0.0000 -270.1740 -324.3621 -364.7025 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -98.8190 -106.1146 -103.1835 -0.0000 -0.0000 0.0000 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;2;3;4;7;9;13;15;17;5;6;8;10;11;12;14;16;18/rA:18nC0C0C0C0H0H0C0H0C0H0H0H0C0H0C0H0C0H0/rB:;;;;;;;;;;;;;;;;;/rC:1.2359,.6584,-.8841;0,1.3689,-.3143;0,-1.3689,-.3143;1.2359,-.6584,-.8841;2.0454,1.2741,-1.2794;2.0454,-1.2741,-1.2794;0,1.2094,1.1523;0,2.1196,1.7649;0,-1.2094,1.1523;0,-2.1196,1.7649;0,-2.4318,-.5767;0,2.4318,-.5767;-1.2359,-.6584,-.8841;-2.0454,-1.2741,-1.2794;-1.2359,.6584,-.8841;-2.0454,1.2741,-1.2794;0,0,1.8244;0,0,2.916; 0.000000 1.535255 0.000000 2.441751 2.737890 0.000000 1.316758 2.441751 1.535255 0.000000 1.091215 2.263647 3.478658 2.132192 0.000000 2.132192 3.478658 2.263647 1.091215 2.548299 0.000000 2.444974 1.475203 2.966274 3.027036 3.178193 4.032973 0.000000 3.268019 2.210562 4.061163 4.032611 3.763830 4.996915 1.097160 0.000000 3.027036 2.966274 1.475203 2.444974 4.032973 3.178193 2.418854 3.384932 0.000000 4.032611 4.061163 2.210562 3.268019 4.996915 3.763830 3.384932 4.239199 1.097160 0.000000 3.342276 3.809750 1.094734 2.183287 4.290819 2.453049 4.030836 5.118414 2.117433 2.362368 0.000000 2.183287 1.094734 3.809750 3.342276 2.453049 4.290819 2.117433 2.362368 4.030836 5.118414 4.863509 0.000000 2.800616 2.441751 1.535255 2.471760 3.828536 3.361873 3.027036 4.032611 2.444974 3.268019 2.183287 3.342276 0.000000 3.828536 3.478658 2.263647 3.361873 4.819581 4.090787 4.032973 4.996915 3.178193 3.763830 2.453049 4.290819 1.091215 0.000000 2.471760 1.535255 2.441751 2.800616 3.361873 3.828536 2.444974 3.268019 3.027036 4.032611 3.342276 2.183287 1.316758 2.132192 0.000000 3.361873 2.263647 3.478658 3.828536 4.090787 4.819581 3.178193 3.763830 4.032973 4.996915 4.290819 2.453049 2.132192 2.548299 1.091215 0.000000 3.049131 2.539334 2.539334 3.049131 3.929517 3.929517 1.383672 2.120435 1.383672 2.120435 3.417473 3.417473 3.049131 3.929517 3.049131 3.929517 0.000000 4.049878 3.508358 3.508358 4.049878 4.838221 4.838221 2.138544 2.411974 2.138544 2.411974 4.255868 4.255868 4.049878 4.838221 4.049878 4.838221 1.091518 0.000000 C9H9(1+) C2V 4 C2V 4 C2V 4 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;2;3;4;7;9;13;15;17;5;6;8;10;11;12;14;16;18/rA:18nC0C0C0C0H0H0C0H0C0H0H0H0C0H0C0H0C0H0/rB:;;;;;;;;;;;;;;;;;/rC:1.2359,.6584,-.8835;0,1.3689,-.3136;0,-1.3689,-.3136;1.2359,-.6584,-.8835;2.0454,1.2741,-1.2788;2.0454,-1.2741,-1.2788;0,1.2094,1.1529;0,2.1196,1.7656;0,-1.2094,1.1529;0,-2.1196,1.7656;0,-2.4318,-.5761;0,2.4318,-.5761;-1.2359,-.6584,-.8835;-2.0454,-1.2741,-1.2788;-1.2359,.6584,-.8835;-2.0454,1.2741,-1.2788;0,0,1.8251;0,0,2.9166; 2.3120160 2.2561922 1.9272860 = 1.22D-01 ExpMax= 1.24D+03 ExpMxC= 1.86D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor=33909 and IRadAn= 5 diagonalized for initial guess. : IExCor=33909 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A1)|(A1)|(B1)|(B2)|(A2)|(B2)|(A1)|(B2)|(A1)|(A1)|(A1)|(B2)|(B1)|(A1)|(B2)|(A2)|(A1)|(A1)|(B2)|(A1)|(B1)|(B1)|(B2)|(B2)|(A1)|(A1)|(A2)|(B2)|(B1)|(A1)|(B1) (A2)|(B2)|(B1)|(A2)|(A1)|(B2)|(A1)|(B1)|(A1)|(A2)|(B2)|(A1)|(B2)|(A1)|(B1)|(A1)|(B2)|(B2)|(A2)|(A1)|(A1)|(B2)|(A2)|(B1)|(A1)|(A1)|(B2)|(B2)|(B1)|(A1)|(B2)|(A2)|(B1)|(A1)|(A1)|(B1)|(B2)|(A2)|(A1)|(B2)|(B2)|(B1)|(A2)|(A1)|(B1)|(B2)|(A1)|(B1)|(A2)|(A1)|(B2)|(A1)|(A2)|(A1)|(B2)|(B1)|(A1)|(B2)|(A2)|(B2)|(A1)|(B2)|(A2)|(B2)|(A1)|(B1)|(A1)|(B2)|(B1)|(A2)|(A1)|(B1)|(B2)|(A1)|(B1)|(A2)|(B2)|(B1)|(A2)|(A1)|(B2)|(B1)|(A1)|(B1)|(B2)|(A2)|(A1)|(A2)|(A1)|(B1)|(B2)|(A1)|(A1)|(B2)|(B2)|(A1)|(A2)|(B1)|(A1)|(B1)|(B2)|(B1)|(A1)|(B2)|(B2)|(B1)|(A2)|(A1)|(A2)|(B2)|(A1)|(A2)|(B2)|(A2)|(A1)|(B2)|(B1)|(A1)|(A2)|(B1)|(B2)|(A2)|(B2)|(B1)|(A1)|(B2)|(B1)|(A1)|(A2)|(A1)|(A1)|(B2)|(B2)|(A1)|(B2)|(A2)|(B2)|(A2)|(A1)|(B2) 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=270712350. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 24 vectors produced by pass 0 Test12= 1.61D-14 3.70D-09 XBig12= 5.68D-02 8.07D-02. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 1.61D-14 3.70D-09 XBig12= 8.95D-03 2.62D-02. 24 vectors produced by pass 2 Test12= 1.61D-14 3.70D-09 XBig12= 6.69D-04 6.59D-03. 24 vectors produced by pass 3 Test12= 1.61D-14 3.70D-09 XBig12= 2.70D-05 1.36D-03. 24 vectors produced by pass 4 Test12= 1.61D-14 3.70D-09 XBig12= 4.82D-07 1.24D-04. 24 vectors produced by pass 5 Test12= 1.61D-14 3.70D-09 XBig12= 5.57D-09 1.30D-05. 24 vectors produced by pass 6 Test12= 1.61D-14 3.70D-09 XBig12= 5.51D-11 1.16D-06. 21 vectors produced by pass 7 Test12= 1.61D-14 3.70D-09 XBig12= 4.68D-13 1.03D-07. 3 vectors produced by pass 8 Test12= 1.61D-14 3.70D-09 XBig12= 3.54D-15 1.10D-08. InvSVY: IOpt=1 It= 1 EMax= 1.67D-16 Solved reduced A of dimension 192 with 27 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 6 6 6 1 1 6 1 6 1 1 1 6 1 6 1 6 1 -0.008300717 0.006267540 0.004667851 0.000000000 -0.009813539 -0.001518369 -0.000000000 0.009813539 -0.001518369 -0.008300717 -0.006267540 0.004667851 0.006311840 0.004090548 -0.003140263 0.006311840 -0.004090548 -0.003140263 0.000000000 -0.004159315 -0.006919932 0.000000000 0.006222268 0.004576085 0.000000000 0.004159315 -0.006919932 -0.000000000 -0.006222268 0.004576085 0.000000000 -0.006349816 -0.001324127 0.000000000 0.006349816 -0.001324127 0.008300717 -0.006267540 0.004667851 -0.006311840 -0.004090548 -0.003140263 0.008300717 0.006267540 0.004667851 -0.006311840 0.004090548 -0.003140263 0.000000000 -0.000000000 -0.003263039 0.000000000 -0.000000000 0.007525376 0.009813539 0.005062492 11 -347.511813058 PT962.300S Fri Mar 1 01:20:06 2024 1-A1. Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 7 9 13 15 17 C C C C C C C C C 0.099217 0.007509 0.007509 0.099217 0.257434 0.257434 0.099217 0.099217 0.073247 1.00000 -10.39058 -10.39056 -10.33364 -10.33348 -10.32710 -10.30423 -10.30422 -10.30349 -10.30345 -1.22988 -1.12835 -1.12747 -1.06757 -0.98270 -0.97959 -0.88469 -0.86632 -0.84026 -0.81629 -0.79228 -0.76033 -0.75959 -0.73595 -0.70956 -0.70398 -0.65209 -0.64459 -0.63201 -0.61852 -0.56220 -0.53418 -0.24238 -0.09094 -0.06327 -0.03143 -0.02603 0.01706 0.02309 0.05407 0.06478 0.07290 0.08767 0.09170 0.11595 0.11928 0.14771 0.15662 0.16537 0.20940 0.22362 0.22898 0.29443 0.30849 0.33440 0.33453 0.34376 0.34686 0.35665 0.36982 0.37929 0.44167 0.46122 0.46627 0.48043 0.48139 0.51640 0.52213 0.53179 0.54095 0.54598 0.54656 0.56314 0.58309 0.58826 0.59211 0.59638 0.62067 0.62195 0.63212 0.63918 0.65346 0.66064 0.66565 0.68187 0.69328 0.70280 0.71097 0.72870 0.78729 0.79499 0.80549 0.80768 0.90085 0.97560 0.99427 1.07574 1.16490 1.19385 1.20260 1.20487 1.22417 1.23505 1.30923 1.39398 1.48530 1.49834 1.51389 1.53120 1.54823 1.57096 1.59353 1.61483 1.63986 1.65226 1.65465 1.66356 1.68385 1.69898 1.72697 1.73646 1.74646 1.74685 1.76815 1.79841 1.80594 1.86795 1.87175 1.88686 1.89349 1.91032 1.94097 1.94182 1.96193 1.97040 1.98189 1.99771 2.01392 2.02198 2.02743 2.04574 2.09755 2.09836 2.17068 2.21465 2.26363 2.28064 2.29944 2.30301 2.36965 2.40704 2.45359 2.45652 2.46888 2.49036 2.58798 2.63251 2.68491 2.69530 2.69993 2.71785 2.73353 2.75181 2.77077 2.85240 2.88295 2.91748 2.96781 2.99156 3.18805 3.29608 3.37148 1-A1. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C C C C H H C H C H H H C H C H C H -0.009573 -0.084564 -0.084564 -0.009573 0.105869 0.105869 0.126052 0.130188 0.126052 0.130188 0.098264 0.098264 -0.009573 0.105869 -0.009573 0.105869 -0.032032 0.106966 1.00000 0.000 0.000 0.000 0.000 0.000 0.000 66.881 -0.000 117.534 0.000 -0.000 77.547 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 -0.0000 2.1912 2.1912 -45.0983 -33.2770 -40.2825 0.0000 0.0000 -0.0000 -5.5457 6.2756 -0.7299 0.0000 0.0000 -0.0000 0.0000 -0.0000 24.8593 0.0000 0.0000 -13.7128 -0.0000 -0.0000 5.1465 -0.0000 -269.7332 -325.0720 -364.1047 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -99.1429 -106.2220 -103.2482 -0.0000 -0.0000 0.0000 (A2)|(B2)|(B1)|(A2)|(A1)|(B2)|(A1)|(B1)|(A1)|(B2)|(A1)|(A2)|(B2)|(A1)|(B1)|(A1)|(B2)|(B2)|(A2)|(A1)|(A1)|(B2)|(B1)|(A2)|(A1)|(B2)|(A1)|(B2)|(B1)|(A1)|(A2)|(B2)|(B1)|(A1)|(B1)|(A1)|(B2)|(A2)|(A1)|(B2)|(B1)|(B2)|(B1)|(A1)|(A2)|(A1)|(B2)|(A1)|(B1)|(A2)|(A1)|(B2)|(A2)|(A1)|(B2)|(B1)|(A1)|(B2)|(A1)|(B2)|(A2)|(B2)|(A2)|(B2)|(A1)|(B1)|(A2)|(B2)|(A1)|(B1)|(A1)|(B1)|(B2)|(A1)|(B1)|(A2)|(B2)|(A2)|(B1)|(A1)|(B2)|(B1)|(A1)|(B2)|(B1)|(A2)|(A1)|(A2)|(B2)|(B1)|(A1)|(A1)|(B2)|(A1)|(A1)|(B2)|(A2)|(B1)|(A1)|(B2)|(B1)|(B2)|(B1)|(A1)|(B2)|(B1)|(A2)|(A1)|(A2)|(A1)|(B2)|(A2)|(B2)|(A2)|(A1)|(B2)|(B1)|(A1)|(A2)|(B1)|(B2)|(A2)|(B2)|(B1)|(A1)|(B2)|(A1)|(B1)|(A1)|(A2)|(B2)|(A1)|(B2)|(A1)|(B2)|(A2)|(B2)|(A2)|(A1)|(B2) (A2)|(B2)|(B1)|(A2)|(A1)|(B2)|(A1)|(B1)|(A1)|(B2)|(A1)|(A2)|(B2)|(A1)|(B1)|(A1)|(B2)|(B2)|(A2)|(A1)|(A1)|(B2)|(B1)|(A2)|(A1)|(B2)|(A1)|(B2)|(B1)|(A1)|(A2)|(B2)|(B1)|(A1)|(B1)|(A1)|(B2)|(A2)|(B2)|(A1)|(B1)|(B2)|(B1)|(A1)|(A2)|(A1)|(B2)|(A1)|(B1)|(A2)|(A1)|(B2)|(A2)|(A1)|(B2)|(B1)|(A1)|(B2)|(A1)|(B2)|(A2)|(B2)|(A2)|(B2)|(A1)|(B1)|(A2)|(B2)|(A1)|(B1)|(A1)|(B1)|(B2)|(A1)|(B1)|(A2)|(B2)|(A2)|(B1)|(A1)|(B2)|(B1)|(A1)|(B2)|(B1)|(A2)|(A1)|(A2)|(B2)|(B1)|(A1)|(A1)|(B2)|(A1)|(B2)|(A1)|(A2)|(B1)|(A1)|(B1)|(B2)|(B2)|(B1)|(A1)|(B2)|(B1)|(A2)|(A1)|(A2)|(A1)|(B2)|(A2)|(B2)|(A2)|(A1)|(B2)|(B1)|(A1)|(A2)|(B2)|(B1)|(A2)|(B2)|(B1)|(A1)|(B2)|(A1)|(B1)|(A1)|(A2)|(B2)|(A1)|(B2)|(A1)|(B2)|(A2)|(B2)|(A2)|(A1)|(B2) (B2)|(A1)|(B2)|(A1)|(A1)|(A1)|(B1)|(B2)|(A2)|(A1)|(A1)|(B2)|(B1)|(B2)|(A1)|(A2)|(A1)|(A1)|(B2)|(A1)|(B2)|(B1)|(B1)|(B2)|(A1)|(B2)|(A1)|(A2)|(B1)|(A1)|(B1) (B2)|(A1)|(B2)|(A1)|(A1)|(A1)|(B1)|(B2)|(A2)|(A1)|(A1)|(B2)|(B1)|(B2)|(A1)|(A2)|(A1)|(A1)|(B2)|(A1)|(B2)|(B1)|(B1)|(B2)|(A1)|(B2)|(A1)|(A2)|(B1)|(A1)|(B1) 0 1-A1 -347.5118131 6.539E-9 1.092E-4 -4.1230581,4.6657385,-0.5426804,0.,0.,0. C02V [C2(C1H1),SGV(C4H4),X(C4H4)] 0. 0. 0.8620716 -0.000117337 -0.000009345 0.000051028 -0.000000000 -0.000090074 0.000099878 -0.000000000 0.000090074 0.000099878 -0.000117337 0.000009345 0.000051028 0.000170394 0.000137093 -0.000082096 0.000170394 -0.000137093 -0.000082096 0.000000000 -0.000168918 -0.000132905 0.000000000 0.000185366 0.000125496 -0.000000000 0.000168918 -0.000132905 0.000000000 -0.000185366 0.000125496 -0.000000000 -0.000167294 -0.000039450 -0.000000000 0.000167294 -0.000039450 0.000117337 0.000009345 0.000051028 -0.000170394 -0.000137093 -0.000082096 0.000117337 -0.000009345 0.000051028 -0.000170394 0.000137093 -0.000082096 -0.000000000 -0.000000000 -0.000180749 0.000000000 0.000000000 0.000198982 108.0963 AuxInfo=1/0/N:1;2;3;4;7;9;13;15;17;5;6;8;10;11;12;14;16;18/rA:18nC0C0C0C0H0H0C0H0C0H0H0H0C0H0C0H0C0H0/rB:;;;;;;;;;;;;;;;;;/rC:1.2359,.6584,-.8841;0,1.3689,-.3143;0,-1.3689,-.3143;1.2359,-.6584,-.8841;2.0454,1.2741,-1.2794;2.0454,-1.2741,-1.2794;0,1.2094,1.1523;0,2.1196,1.7649;0,-1.2094,1.1523;0,-2.1196,1.7649;0,-2.4318,-.5767;0,2.4318,-.5767;-1.2359,-.6584,-.8841;-2.0454,-1.2741,-1.2794;-1.2359,.6584,-.8841;-2.0454,1.2741,-1.2794;0,0,1.8244;0,0,2.916; Gaussian 16 GINC-KWY-DESKTOP KWY Title Card Required ES64L-G16RevA.03 15 C2V[C2(CH),SGV(C4H4),X(C4H4)] RLC-wHPBE def2SVP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RLC-wHPBE/def2SVP 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;2;3;4;7;9;13;15;17;5;6;8;10;11;12;14;16;18/rA:18nC0C0C0C0H0H0C0H0C0H0H0H0C0H0C0H0C0H0/rB:;;;;;;;;;;;;;;;;;/rC:1.2359,.6584,-.8841;0,1.3689,-.3143;0,-1.3689,-.3143;1.2359,-.6584,-.8841;2.0454,1.2741,-1.2794;2.0454,-1.2741,-1.2794;0,1.2094,1.1523;0,2.1196,1.7649;0,-1.2094,1.1523;0,-2.1196,1.7649;0,-2.4318,-.5767;0,2.4318,-.5767;-1.2359,-.6584,-.8841;-2.0454,-1.2741,-1.2794;-1.2359,.6584,-.8841;-2.0454,1.2741,-1.2794;0,0,1.8244;0,0,2.916; 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 2 2 2 3 3 3 3 4 7 7 9 9 13 13 15 17 2 4 5 7 12 15 4 9 11 13 6 8 17 10 17 14 15 16 18 1.5353 1.3168 1.0912 1.4752 1.0947 1.5353 1.5353 1.4752 1.0947 1.5353 1.0912 1.0972 1.3837 1.0972 1.3837 1.0912 1.3168 1.0912 1.0915 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 1 1 1 7 7 12 4 4 4 9 9 11 1 1 3 2 2 8 3 3 10 3 3 14 2 2 13 7 7 9 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 4 5 5 7 12 15 12 15 15 9 11 13 11 13 13 3 6 6 8 17 17 10 17 17 14 15 15 13 16 16 9 18 18 117.57 118.0646 124.3536 108.5987 111.122 107.2205 110.0786 108.5987 111.122 108.5987 111.122 107.2205 110.0786 108.5987 111.122 117.57 124.3536 118.0646 117.7376 125.2725 116.9899 117.7376 125.2725 116.9899 118.0646 117.57 124.3536 117.57 118.0646 124.3536 121.8703 119.0648 119.0648 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 4 4 5 5 5 2 2 5 5 1 1 12 12 15 15 1 1 7 7 12 12 9 9 11 11 13 13 4 4 11 11 13 13 4 4 9 9 11 11 2 2 8 8 3 3 10 10 3 3 14 14 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 7 7 7 7 9 9 9 9 13 13 13 13 2 2 2 2 2 2 4 4 4 4 7 7 7 7 7 7 15 15 15 15 15 15 4 4 4 4 4 4 9 9 9 9 9 9 13 13 13 13 13 13 17 17 17 17 17 17 17 17 15 15 15 15 7 12 15 7 12 15 3 6 3 6 8 17 8 17 8 17 13 16 13 16 13 16 1 6 1 6 1 6 10 17 10 17 10 17 14 15 14 15 14 15 9 18 9 18 7 18 7 18 2 16 2 16 72.2775 -166.5034 -44.8907 -108.9146 12.3045 133.9171 0.0 178.7257 -178.7257 0.0 121.8582 -58.1418 0.0 180.0 -121.8582 58.1418 44.8907 -133.9171 -72.2775 108.9146 166.5034 -12.3045 -72.2775 108.9146 166.5034 -12.3045 44.8907 -133.9171 -121.8582 58.1418 0.0 180.0 121.8582 -58.1418 133.9171 -44.8907 -108.9146 72.2775 12.3045 -166.5034 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 178.7257 -178.7257 0.0 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00462 0.00650 0.01088 0.01270 0.01288 0.01564 0.02060 0.02317 0.02509 0.02613 0.03087 0.04600 0.04644 0.04733 0.05323 0.06674 0.08190 0.08281 0.09879 0.10197 0.10453 0.10506 0.10512 0.12189 0.12722 0.12860 0.15618 0.15900 0.18045 0.22814 0.24862 0.25042 0.28865 0.29226 0.35663 0.36152 0.36219 0.36552 0.36564 0.37417 0.37596 0.37618 0.37628 0.37634 0.41564 0.47010 0.56054 0.69231 D30 D34 D16 D12 D29 1 0.26951 0.26951 0.26951 0.26951 0.24296 D33 D15 D11 D45 D42 Angle between quadratic step and forces= 14.31 degrees. 1 2 0.00022870 0.00000001 0.00000001 0.00000000 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 2.90121 2.48831 2.06210 2.78773 2.06875 2.90121 2.90121 2.78773 2.06875 2.90121 2.06210 2.07333 2.61476 2.07333 2.61476 2.06210 2.48831 2.06210 2.06267 2.05198 2.06062 2.17038 1.89540 1.93945 1.87135 1.92123 1.89540 1.93945 1.89540 1.93945 1.87135 1.92123 1.89540 1.93945 2.05198 2.17038 2.06062 2.05491 2.18642 2.04186 2.05491 2.18642 2.04186 2.06062 2.05198 2.17038 2.05198 2.06062 2.17038 2.12704 2.07807 2.07807 1.26148 -2.90603 -0.78349 -1.90092 0.21475 2.33730 0.00000 3.11935 -3.11935 0.00000 2.12683 -1.01477 0.00000 3.14159 -2.12683 1.01477 0.78349 -2.33730 -1.26148 1.90092 2.90603 -0.21475 -1.26148 1.90092 2.90603 -0.21475 0.78349 -2.33730 -2.12683 1.01477 -0.00000 3.14159 2.12683 -1.01477 2.33730 -0.78349 -1.90092 1.26148 0.21475 -2.90603 -0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.11935 -3.11935 -0.00000 0.00007 0.00016 0.00023 0.00000 0.00017 0.00007 0.00007 0.00000 0.00017 0.00007 0.00023 0.00022 0.00004 0.00022 0.00004 0.00023 0.00016 0.00023 0.00020 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00022 0.00062 -0.00003 0.00047 0.00025 0.00025 -0.00003 0.00047 0.00025 0.00062 0.00061 0.00003 0.00061 0.00003 0.00062 0.00022 0.00062 0.00053 -0.00001 -0.00005 0.00006 0.00003 -0.00001 -0.00007 0.00003 0.00003 -0.00001 0.00003 -0.00001 -0.00007 0.00003 0.00003 -0.00001 -0.00001 0.00006 -0.00005 -0.00000 0.00004 -0.00004 -0.00000 0.00004 -0.00004 -0.00005 -0.00001 0.00006 -0.00001 -0.00005 0.00006 0.00003 -0.00002 -0.00002 -0.00008 -0.00003 -0.00010 -0.00004 0.00001 -0.00006 0.00000 0.00004 -0.00004 0.00000 0.00002 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00010 0.00006 0.00008 0.00004 0.00003 -0.00001 0.00008 0.00004 0.00003 -0.00001 0.00010 0.00006 -0.00002 -0.00002 0.00000 0.00000 0.00002 0.00002 -0.00006 -0.00010 -0.00004 -0.00008 0.00001 -0.00003 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00004 -0.00004 0.00000 0.00025 0.00022 0.00062 -0.00003 0.00047 0.00025 0.00025 -0.00003 0.00047 0.00025 0.00062 0.00061 0.00003 0.00061 0.00003 0.00062 0.00022 0.00062 0.00053 -0.00001 -0.00005 0.00006 0.00003 -0.00001 -0.00007 0.00003 0.00003 -0.00001 0.00003 -0.00001 -0.00007 0.00003 0.00003 -0.00001 -0.00001 0.00006 -0.00005 -0.00000 0.00004 -0.00004 -0.00000 0.00004 -0.00004 -0.00005 -0.00001 0.00006 -0.00001 -0.00005 0.00006 0.00003 -0.00002 -0.00002 -0.00008 -0.00003 -0.00010 -0.00004 0.00001 -0.00006 -0.00000 0.00004 -0.00004 -0.00000 0.00002 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00010 0.00006 0.00008 0.00004 0.00003 -0.00001 0.00008 0.00004 0.00003 -0.00001 0.00010 0.00006 -0.00002 -0.00002 0.00000 0.00000 0.00002 0.00002 -0.00006 -0.00010 -0.00004 -0.00008 0.00001 -0.00003 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00004 0.00000 2.90146 2.48853 2.06272 2.78770 2.06922 2.90146 2.90146 2.78770 2.06922 2.90146 2.06272 2.07394 2.61479 2.07394 2.61479 2.06272 2.48853 2.06272 2.06320 2.05197 2.06056 2.17044 1.89544 1.93943 1.87128 1.92127 1.89544 1.93943 1.89544 1.93943 1.87128 1.92127 1.89544 1.93943 2.05197 2.17044 2.06056 2.05491 2.18646 2.04182 2.05491 2.18646 2.04182 2.06056 2.05197 2.17044 2.05197 2.06056 2.17044 2.12707 2.07806 2.07806 1.26140 -2.90606 -0.78359 -1.90096 0.21476 2.33723 0.00000 3.11939 -3.11939 -0.00000 2.12685 -1.01474 0.00000 3.14159 -2.12685 1.01474 0.78359 -2.33723 -1.26140 1.90096 2.90606 -0.21476 -1.26140 1.90096 2.90606 -0.21476 0.78359 -2.33723 -2.12685 1.01474 0.00000 3.14159 2.12685 -1.01474 2.33723 -0.78359 -1.90096 1.26140 0.21476 -2.90606 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.11939 -3.11939 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000234 0.000069 0.000663 0.000229 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.361179e-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 2 2 2 3 3 3 3 4 7 7 9 9 13 13 15 17 2 4 5 7 12 15 4 9 11 13 6 8 17 10 17 14 15 16 18 1.5353 1.3168 1.0912 1.4752 1.0947 1.5353 1.5353 1.4752 1.0947 1.5353 1.0912 1.0972 1.3837 1.0972 1.3837 1.0912 1.3168 1.0912 1.0915 -DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-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 4 1 1 1 7 7 12 4 4 4 9 9 11 1 1 3 2 2 8 3 3 10 3 3 14 2 2 13 7 7 9 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 4 5 5 7 12 15 12 15 15 9 11 13 11 13 13 3 6 6 8 17 17 10 17 17 14 15 15 13 16 16 9 18 18 117.57 118.0646 124.3536 108.5987 111.122 107.2205 110.0786 108.5987 111.122 108.5987 111.122 107.2205 110.0786 108.5987 111.122 117.57 124.3536 118.0646 117.7376 125.2725 116.9899 117.7376 125.2725 116.9899 118.0646 117.57 124.3536 117.57 118.0646 124.3536 121.8703 119.0648 119.0648 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 5 5 5 2 2 5 5 1 1 12 12 15 15 1 1 7 7 12 12 9 9 11 11 13 13 4 4 11 11 13 13 4 4 9 9 11 11 2 2 8 8 3 3 10 10 3 3 14 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 7 7 7 7 9 9 9 9 13 13 13 2 2 2 2 2 2 4 4 4 4 7 7 7 7 7 7 15 15 15 15 15 15 4 4 4 4 4 4 9 9 9 9 9 9 13 13 13 13 13 13 17 17 17 17 17 17 17 17 15 15 15 7 12 15 7 12 15 3 6 3 6 8 17 8 17 8 17 13 16 13 16 13 16 1 6 1 6 1 6 10 17 10 17 10 17 14 15 14 15 14 15 9 18 9 18 7 18 7 18 2 16 2 72.2775 -166.5034 -44.8907 -108.9146 12.3045 133.9171 0.0 178.7257 -178.7257 0.0 121.8582 -58.1418 0.0 180.0 -121.8582 58.1418 44.8907 -133.9171 -72.2775 108.9146 166.5034 -12.3045 -72.2775 108.9146 166.5034 -12.3045 44.8907 -133.9171 -121.8582 58.1418 0.0 180.0 121.8582 -58.1418 133.9171 -44.8907 -108.9146 72.2775 12.3045 -166.5034 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 178.7257 -178.7257 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 def2SVP (5D, 7F) 61 31 34 54 A1 A2 B1 B2 57 30 33 51 A1 A2 B1 B2 171 288 180 31 31 422.2232070509 18 18 8 4.00e+00 60 F 0.000000 1.535255 0.000000 2.441751 2.737890 0.000000 1.316758 2.441751 1.535255 0.000000 1.091215 2.263647 3.478658 2.132192 0.000000 2.132192 3.478658 2.263647 1.091215 2.548299 0.000000 2.444974 1.475203 2.966274 3.027036 3.178193 4.032973 0.000000 3.268019 2.210562 4.061163 4.032611 3.763830 4.996915 1.097160 0.000000 3.027036 2.966274 1.475203 2.444974 4.032973 3.178193 2.418854 3.384932 0.000000 4.032611 4.061163 2.210562 3.268019 4.996915 3.763830 3.384932 4.239199 1.097160 0.000000 3.342276 3.809750 1.094734 2.183287 4.290819 2.453049 4.030836 5.118414 2.117433 2.362368 0.000000 2.183287 1.094734 3.809750 3.342276 2.453049 4.290819 2.117433 2.362368 4.030836 5.118414 4.863509 0.000000 2.800616 2.441751 1.535255 2.471760 3.828536 3.361873 3.027036 4.032611 2.444974 3.268019 2.183287 3.342276 0.000000 3.828536 3.478658 2.263647 3.361873 4.819581 4.090787 4.032973 4.996915 3.178193 3.763830 2.453049 4.290819 1.091215 0.000000 2.471760 1.535255 2.441751 2.800616 3.361873 3.828536 2.444974 3.268019 3.027036 4.032611 3.342276 2.183287 1.316758 2.132192 0.000000 3.361873 2.263647 3.478658 3.828536 4.090787 4.819581 3.178193 3.763830 4.032973 4.996915 4.290819 2.453049 2.132192 2.548299 1.091215 0.000000 3.049131 2.539334 2.539334 3.049131 3.929517 3.929517 1.383672 2.120435 1.383672 2.120435 3.417473 3.417473 3.049131 3.929517 3.049131 3.929517 0.000000 4.049878 3.508358 3.508358 4.049878 4.838221 4.838221 2.138544 2.411974 2.138544 2.411974 4.255868 4.255868 4.049878 4.838221 4.049878 4.838221 1.091518 0.000000 C9H9(1+) C2V 4 C2V 4 C2V 4 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;2;3;4;7;9;13;15;17;5;6;8;10;11;12;14;16;18/rA:18nC0C0C0C0H0H0C0H0C0H0H0H0C0H0C0H0C0H0/rB:;;;;;;;;;;;;;;;;;/rC:1.2359,.6584,-.8835;0,1.3689,-.3136;0,-1.3689,-.3136;1.2359,-.6584,-.8835;2.0454,1.2741,-1.2788;2.0454,-1.2741,-1.2788;0,1.2094,1.1529;0,2.1196,1.7656;0,-1.2094,1.1529;0,-2.1196,1.7656;0,-2.4318,-.5761;0,2.4318,-.5761;-1.2359,-.6584,-.8835;-2.0454,-1.2741,-1.2788;-1.2359,.6584,-.8835;-2.0454,1.2741,-1.2788;0,0,1.8251;0,0,2.9166; 2.3120160 2.2561922 1.9272860 (B2)|(A1)|(B2)|(A1)|(A1)|(A1)|(B1)|(B2)|(A2)|(A1)|(A1)|(B2)|(B1)|(B2)|(A1)|(A2)|(A1)|(A1)|(B2)|(A1)|(B2)|(B1)|(B1)|(B2)|(A1)|(B2)|(A1)|(A2)|(B1)|(A1)|(B1) (A2)|(B2)|(B1)|(A2)|(A1)|(B2)|(A1)|(B1)|(A1)|(B2)|(A1)|(A2)|(B2)|(A1)|(B1)|(A1)|(B2)|(B2)|(A2)|(A1)|(A1)|(B2)|(B1)|(A2)|(A1)|(B2)|(A1)|(B2)|(B1)|(A1)|(A2)|(B2)|(B1)|(A1)|(B1)|(A1)|(B2)|(A2)|(B2)|(A1)|(B1)|(B2)|(B1)|(A1)|(A2)|(A1)|(B2)|(A1)|(B1)|(A2)|(A1)|(B2)|(A2)|(A1)|(B2)|(B1)|(A1)|(B2)|(A1)|(B2)|(A2)|(B2)|(A2)|(B2)|(A1)|(B1)|(A2)|(B2)|(A1)|(B1)|(A1)|(B1)|(B2)|(A1)|(B1)|(A2)|(B2)|(A2)|(B1)|(A1)|(B2)|(B1)|(A1)|(B2)|(B1)|(A2)|(A1)|(A2)|(B2)|(B1)|(A1)|(A1)|(B2)|(A1)|(B2)|(A1)|(A2)|(B1)|(A1)|(B1)|(B2)|(B2)|(B1)|(A1)|(B2)|(B1)|(A2)|(A1)|(A2)|(A1)|(B2)|(A2)|(B2)|(A2)|(A1)|(B2)|(B1)|(A1)|(A2)|(B2)|(B1)|(A2)|(B2)|(B1)|(A1)|(B2)|(A1)|(B1)|(A1)|(A2)|(B2)|(A1)|(B2)|(A1)|(B2)|(A2)|(B2)|(A2)|(A1)|(B2) 1 -347.511813058 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=270712350. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 27 vectors produced by pass 0 Test12= 1.61D-14 3.70D-09 XBig12= 5.16D+01 4.18D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 1.61D-14 3.70D-09 XBig12= 1.06D+01 7.18D-01. 27 vectors produced by pass 2 Test12= 1.61D-14 3.70D-09 XBig12= 7.00D-01 1.74D-01. 27 vectors produced by pass 3 Test12= 1.61D-14 3.70D-09 XBig12= 9.72D-03 1.25D-02. 27 vectors produced by pass 4 Test12= 1.61D-14 3.70D-09 XBig12= 1.55D-04 2.06D-03. 27 vectors produced by pass 5 Test12= 1.61D-14 3.70D-09 XBig12= 1.17D-06 1.43D-04. 27 vectors produced by pass 6 Test12= 1.61D-14 3.70D-09 XBig12= 1.19D-08 2.05D-05. 17 vectors produced by pass 7 Test12= 1.61D-14 3.70D-09 XBig12= 7.49D-11 1.21D-06. 5 vectors produced by pass 8 Test12= 1.61D-14 3.70D-09 XBig12= 5.56D-13 9.91D-08. 3 vectors produced by pass 9 Test12= 1.61D-14 3.70D-09 XBig12= 3.87D-15 8.62D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 214 with 27 vectors. Isotropic polarizability for W= 0.000000 77.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT626.700S Fri Mar 1 01:20:19 2024 -10.39058 -10.39056 -10.33364 -10.33348 -10.32710 -10.30423 -10.30422 -10.30349 -10.30345 -1.22988 -1.12835 -1.12747 -1.06757 -0.98270 -0.97959 -0.88469 -0.86632 -0.84026 -0.81629 -0.79228 -0.76033 -0.75959 -0.73595 -0.70956 -0.70398 -0.65209 -0.64459 -0.63201 -0.61852 -0.56220 -0.53418 -0.24238 -0.09094 -0.06327 -0.03143 -0.02603 0.01706 0.02309 0.05407 0.06478 0.07290 0.08767 0.09170 0.11595 0.11928 0.14771 0.15662 0.16537 0.20940 0.22362 0.22898 0.29443 0.30849 0.33440 0.33453 0.34376 0.34686 0.35665 0.36982 0.37929 0.44167 0.46122 0.46627 0.48043 0.48139 0.51640 0.52213 0.53179 0.54095 0.54598 0.54656 0.56314 0.58309 0.58826 0.59211 0.59638 0.62067 0.62195 0.63212 0.63918 0.65346 0.66064 0.66565 0.68187 0.69328 0.70280 0.71097 0.72870 0.78729 0.79499 0.80549 0.80768 0.90085 0.97560 0.99427 1.07574 1.16490 1.19385 1.20260 1.20487 1.22417 1.23505 1.30923 1.39398 1.48530 1.49834 1.51389 1.53120 1.54823 1.57096 1.59353 1.61483 1.63986 1.65226 1.65465 1.66356 1.68385 1.69898 1.72697 1.73646 1.74646 1.74685 1.76815 1.79841 1.80594 1.86795 1.87175 1.88686 1.89349 1.91032 1.94097 1.94182 1.96193 1.97040 1.98189 1.99771 2.01392 2.02198 2.02743 2.04574 2.09755 2.09836 2.17068 2.21465 2.26363 2.28064 2.29944 2.30301 2.36965 2.40704 2.45359 2.45652 2.46888 2.49036 2.58798 2.63251 2.68491 2.69530 2.69993 2.71785 2.73353 2.75181 2.77077 2.85240 2.88295 2.91748 2.96781 2.99156 3.18805 3.29608 3.37148 1-A1. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C C C C H H C H C H H H C H C H C H -0.009573 -0.084564 -0.084564 -0.009573 0.105869 0.105869 0.126052 0.130188 0.126052 0.130188 0.098264 0.098264 -0.009573 0.105869 -0.009573 0.105869 -0.032032 0.106966 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 7 9 13 15 17 C C C C C C C C C 0.096296 0.013700 0.013700 0.096296 0.256240 0.256240 0.096296 0.096296 0.074934 1.00000 62.803 -0.000 96.104 0.000 0.000 73.927 67.258 -0.000 118.555 0.000 0.000 77.657 -202.8038 -13.3684 -11.3690 -8.3486 -0.0007 -0.0007 -0.0004 301.1094 370.7267 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 A2|B1|B2|A1|B1|A2|B2|A1|A2|B1|A1|B1|A1|B2|A1|B2|B1|A2|A1|A2|B2|B2|B1|A2|B1|A1|A1|B2|B2|A2|B1|A2|B2|A1|B2|A1|B2|B1|A1|B2|A1|A1|B2|A2|A1|B2|B1|A1 -202.8035 301.1094 370.7266 374.5662 381.3524 435.7914 503.5141 518.6148 608.8879 713.3639 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