Orca 4.2.1 RELEASE 1 2 3 4 5 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d 0 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 S O N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 1 2 3 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 194.18879999999996 AuxInfo=1/0/N:11,10,8,6,4,5,7,13,9,14,12,3,2,1/CRV:8.3,10.3,11.3,13.1/rA:33nSO1NCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;;s4;s4;s5;s6;s3s7;s8;s10;s2s3;s12;s1s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s14;/rC:-.9195,.9589,.8071;-3.2302,-.1982,-1.9268;-1.7722,-.1328,-.1654;1.5123,-1.9273,.5002;.874,-1.612,-.8492;3.0122,-1.6391,.5478;-.5493,-2.1373,-1.0078;3.4038,-.1739,.3725;-1.5762,-1.5694,-.0382;2.9626,.7296,1.5173;3.3816,2.1778,1.3165;-2.557,.4482,-1.1254;-2.4488,1.8922,-1.0078;-1.6132,2.2794,-.0301;1.3566,-2.9874,.7243;1.0062,-1.3815,1.3028;1.4841,-2.0626,-1.638;.8979,-.5357,-1.0413;3.5037,-2.2343,-.2281;3.4126,-1.9986,1.501;-.5527,-3.2224,-.8704;-.8935,-1.958,-2.029;3.0043,.2135,-.5705;4.4927,-.1129,.2788;-1.3099,-1.7855,.9967;-2.5439,-2.0422,-.2046;1.8765,.686,1.6298;3.3803,.3518,2.4557;3.0624,2.8076,2.1481;4.4661,2.2704,1.2316;2.9453,2.5924,.4055;-2.9908,2.5669,-1.6525;-1.3579,3.2871,.2627; Method DFT(GTOs) Exchange WB97X-D3 Correlation WB97X-D3 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.195728 ScalDFX 0.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.804272 Range separation parameter mu (erf(mu*r12)/r12) 0.250000 RI-approximation to the Coulomb term is turned on Number of auxiliary basis functions 897 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 116 Dim 711 ENuc 1050.8476716703 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVNR off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package LIBINT DirectResetFreq 20 Thresh 3.000e-11 Eh TCut 1.000e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-07 Eh 1-El. energy change 1.000e-04 Eh TolErr 1.000e-07 Smallest eigenvalue 5.727e-05 Time for diagonalization 0.166 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.118 sec Total time needed 0.286 sec 16 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 194.18879999999996 AuxInfo=1/0/N:11,10,8,6,4,5,7,13,9,14,12,3,2,1/CRV:8.3,10.3,11.3,13.1/rA:33nSO1NCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;;s4;s4;s5;s6;s3s7;s8;s10;s2s3;s12;s1s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s14;/rC:-.9195,.9589,.8071;-3.2302,-.1982,-1.9268;-1.7722,-.1328,-.1654;1.5123,-1.9273,.5002;.874,-1.612,-.8492;3.0122,-1.6391,.5478;-.5493,-2.1373,-1.0078;3.4038,-.1739,.3725;-1.5762,-1.5694,-.0382;2.9626,.7296,1.5173;3.3816,2.1778,1.3165;-2.557,.4482,-1.1254;-2.4488,1.8922,-1.0078;-1.6132,2.2794,-.0301;1.3566,-2.9874,.7243;1.0062,-1.3815,1.3028;1.4841,-2.0626,-1.638;.8979,-.5357,-1.0413;3.5037,-2.2343,-.2281;3.4126,-1.9986,1.501;-.5527,-3.2224,-.8704;-.8935,-1.958,-2.029;3.0043,.2135,-.5705;4.4927,-.1129,.2788;-1.3099,-1.7855,.9967;-2.5439,-2.0422,-.2046;1.8765,.686,1.6298;3.3803,.3518,2.4557;3.0624,2.8076,2.1481;4.4661,2.2704,1.2316;2.9453,2.5924,.4055;-2.9908,2.5669,-1.6525;-1.3579,3.2871,.2627; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX GRIDX6 NOFINALGRIDX grid4 nofinalgrid scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 8 cpcm smd true smdsolvent "WATER" 194.18879999999996 AuxInfo=1/0/N:11,10,8,6,4,5,7,13,9,14,12,3,2,1/CRV:8.3,10.3,11.3,13.1/rA:33nSO1NCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;;s4;s4;s5;s6;s3s7;s8;s10;s2s3;s12;s1s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s14;/rC:-.9195,.9589,.8071;-3.2302,-.1982,-1.9268;-1.7722,-.1328,-.1654;1.5123,-1.9273,.5002;.874,-1.612,-.8492;3.0122,-1.6391,.5478;-.5493,-2.1373,-1.0078;3.4038,-.1739,.3725;-1.5762,-1.5694,-.0382;2.9626,.7296,1.5173;3.3816,2.1778,1.3165;-2.557,.4482,-1.1254;-2.4488,1.8922,-1.0078;-1.6132,2.2794,-.0301;1.3566,-2.9874,.7243;1.0062,-1.3815,1.3028;1.4841,-2.0626,-1.638;.8979,-.5357,-1.0413;3.5037,-2.2343,-.2281;3.4126,-1.9986,1.501;-.5527,-3.2224,-.8704;-.8935,-1.958,-2.029;3.0043,.2135,-.5705;4.4927,-.1129,.2788;-1.3099,-1.7855,.9967;-2.5439,-2.0422,-.2046;1.8765,.686,1.6298;3.3803,.3518,2.4557;3.0624,2.8076,2.1481;4.4661,2.2704,1.2316;2.9453,2.5924,.4055;-2.9908,2.5669,-1.6525;-1.3579,3.2871,.2627; Epsilon 78.3550 Refrac 1.0000 Rsolv 1.3000 Surface type GEPOL SES Epsilon function type CPCM S O N C H 2.4900 1.5200 1.8900 1.8500 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.3s) GEPOL surface points 1102 GEPOL Volume 1714.4663 GEPOL Surface-area 878.9066 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.4s -958.85434120 1050.84767167 -2009.70201287 -3395.82426406 1386.12225119 -0.02623005 -1914.37548645 955.52114526 2.00348835 58.000199306114 58.000199306114 116.000398612227 -75.351052325654 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 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107.8589 108.1811 108.2542 108.5619 108.7210 108.9159 108.9853 109.0959 109.4607 109.7791 109.8763 110.1519 110.3236 110.6520 111.1259 111.4147 111.7035 111.7075 112.0382 112.1682 112.2920 112.5962 112.8220 112.8808 113.2379 113.3374 113.7252 113.8174 113.9770 114.3570 114.5607 114.7953 114.9514 115.0380 115.3337 115.4516 115.6027 116.0129 116.1273 116.5241 116.6006 116.8253 116.9590 117.0345 117.3236 118.0533 118.3290 118.4907 118.7679 119.1370 119.3673 119.5892 119.6112 119.9304 120.2523 120.2765 120.6718 120.8599 120.9173 121.5456 121.7801 121.9761 122.1720 122.3822 122.5214 122.8568 122.9549 123.2102 123.3880 123.5218 123.7633 124.0916 124.2748 124.5575 126.0139 126.4790 126.7894 127.2032 127.5625 128.1611 128.4694 128.7279 129.4429 129.5477 129.6547 130.0370 130.1846 130.3881 130.7584 131.0655 131.3014 131.4450 131.5917 131.7114 132.2075 133.2059 133.4071 133.7175 134.0601 134.2095 134.5129 135.1082 135.3482 135.8911 135.9503 136.3455 136.5657 136.8352 137.2142 137.2963 138.0493 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27 28 29 30 31 32 S O N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.109322 -0.594519 -0.044930 -0.135544 -0.154704 -0.148421 -0.116884 -0.127760 -0.119345 -0.100922 -0.279031 0.347022 -0.279828 -0.053480 0.084268 0.059834 0.083949 0.072081 0.074686 0.074301 0.080205 0.085126 0.064237 0.077729 0.126835 0.111767 0.051175 0.063667 0.091828 0.081694 0.075998 0.162249 0.177396 0 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 S O N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 15.8907 8.5945 7.0449 6.1355 6.1547 6.1484 6.1169 6.1278 6.1193 6.1009 6.2790 5.6530 6.2798 6.0535 0.9157 0.9402 0.9161 0.9279 0.9253 0.9257 0.9198 0.9149 0.9358 0.9223 0.8732 0.8882 0.9488 0.9363 0.9082 0.9183 0.9240 0.8378 0.8226 16.0000 8.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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