Orca 5.0.2 RELEASE 1 2 3 4 5 11s10p8d2f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 6s5p3d2f 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 I O O N C C C C C C C C H H H H H H H H H H H H 1 2 2 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 1 I ECP Def2-ECP 0 I 1 268.99556999999993 AuxInfo=1/0/N:8,6,5,11,12,7,10,9,1,4,3,2/CRV:4.2,5.2,8.3,11.1/rA:24nIOO1NCCCCC3CC2C2HHHHHHHHHHHH/rB:;;;;s5;s4s5;s6;s2s3s4;s2;s10;s1s11;s5;s5;s6;s6;s7;s7;s8;s8;s8;s4;s10;s10;/rC:3.2013,1.019,.245;-2.0585,.3218,-.3525;-1.6892,-1.0996,1.3594;-2.6112,-1.7993,-.6048;-4.445,-3.387,-.1273;-5.1436,-2.529,.919;-2.9426,-3.1542,-.2199;-6.6412,-2.7904,.9793;-2.0931,-.8927,.2334;-1.4318,1.3663,.3768;.0204,1.2486,.3455;1.2217,1.1804,.3066;-4.6047,-4.4461,.0964;-4.8982,-3.2137,-1.1095;-4.9744,-1.4702,.7033;-4.6972,-2.7164,1.9003;-2.5069,-3.8413,-.9485;-2.4657,-3.3676,.7356;-6.8564,-3.8304,1.2324;-7.1257,-2.1636,1.7293;-7.1193,-2.581,.02;-2.9478,-1.477,-1.5002;-1.74,2.2904,-.1138;-1.7884,1.4094,1.4082; 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 functions 729 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 108 Dim 559 ENuc 796.4534196836 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 20 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-07 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR 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 SHARK and LIBINT hybrid scheme 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 1.151e-05 Time for diagonalization 0.105 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.051 sec Total time needed 0.158 sec 53 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 268.99556999999993 AuxInfo=1/0/N:8,6,5,11,12,7,10,9,1,4,3,2/CRV:4.2,5.2,8.3,11.1/rA:24nIOO1NCCCCC3CC2C2HHHHHHHHHHHH/rB:;;;;s5;s4s5;s6;s2s3s4;s2;s10;s1s11;s5;s5;s6;s6;s7;s7;s8;s8;s8;s4;s10;s10;/rC:3.2013,1.019,.245;-2.0585,.3218,-.3525;-1.6892,-1.0996,1.3594;-2.6112,-1.7993,-.6048;-4.445,-3.387,-.1273;-5.1436,-2.529,.919;-2.9426,-3.1542,-.2199;-6.6412,-2.7904,.9793;-2.0931,-.8927,.2334;-1.4318,1.3663,.3768;.0204,1.2486,.3455;1.2217,1.1804,.3066;-4.6047,-4.4461,.0964;-4.8982,-3.2137,-1.1095;-4.9744,-1.4702,.7033;-4.6972,-2.7164,1.9003;-2.5069,-3.8413,-.9485;-2.4657,-3.3676,.7356;-6.8564,-3.8304,1.2324;-7.1257,-2.1636,1.7293;-7.1193,-2.581,.02;-2.9478,-1.477,-1.5002;-1.74,2.2904,-.1138;-1.7884,1.4094,1.4082; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX DEFGRID2 scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "1-OCTANOL" 268.99556999999993 AuxInfo=1/0/N:8,6,5,11,12,7,10,9,1,4,3,2/CRV:4.2,5.2,8.3,11.1/rA:24nIOO1NCCCCC3CC2C2HHHHHHHHHHHH/rB:;;;;s5;s4s5;s6;s2s3s4;s2;s10;s1s11;s5;s5;s6;s6;s7;s7;s8;s8;s8;s4;s10;s10;/rC:3.2013,1.019,.245;-2.0585,.3218,-.3525;-1.6892,-1.0996,1.3594;-2.6112,-1.7993,-.6048;-4.445,-3.387,-.1273;-5.1436,-2.529,.919;-2.9426,-3.1542,-.2199;-6.6412,-2.7904,.9793;-2.0931,-.8927,.2334;-1.4318,1.3663,.3768;.0204,1.2486,.3455;1.2217,1.1804,.3066;-4.6047,-4.4461,.0964;-4.8982,-3.2137,-1.1095;-4.9744,-1.4702,.7033;-4.6972,-2.7164,1.9003;-2.5069,-3.8413,-.9485;-2.4657,-3.3676,.7356;-6.8564,-3.8304,1.2324;-7.1257,-2.1636,1.7293;-7.1193,-2.581,.02;-2.9478,-1.477,-1.5002;-1.74,2.2904,-.1138;-1.7884,1.4094,1.4082; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM I O N C H 1.9800 1.6280 1.8900 1.8500 1.2000 Solvent: 1-OCTANOL Soln 1.4295 Soln25 1.4279 Sola 0.3700 Solb 0.4800 Solg 39.0100 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1534 GEPOL Volume 1329.2940 GEPOL Surface-area 839.5490 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -815.08417791 796.45341968 -1611.53759759 -2802.74002035 1191.20242276 -0.02464411 -1443.68883312 628.60465521 2.29665629 53.999973176637 53.999973176637 107.999946353274 -65.066171280626 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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8.8541 9.0166 9.1469 9.6115 9.7590 9.9856 10.5100 10.5523 11.1244 11.3769 11.4865 11.7252 12.1313 12.2626 12.2881 12.6618 12.7330 12.8951 12.9260 13.3708 13.7598 13.7989 13.9256 14.0913 14.2138 14.3109 14.4260 14.4935 14.6066 14.9368 15.1475 15.3002 15.5429 15.7471 15.8148 15.9688 16.0000 16.3214 16.3968 16.7186 17.3977 17.7351 17.8240 18.0433 18.2060 18.4341 18.9134 19.3539 19.5815 19.8504 20.2674 20.5119 20.7277 20.8637 21.2940 21.9155 22.0002 22.2785 22.3639 22.4697 22.5823 23.1785 23.7299 23.9188 24.1523 24.4687 25.0788 25.1505 25.4677 25.5785 25.6719 26.0467 26.2275 26.2575 26.2578 26.6135 26.9104 27.4366 27.4812 27.7410 27.9468 28.5257 28.8510 29.1202 29.3635 29.4663 30.1329 30.3011 30.5126 30.9076 31.2245 31.4586 31.5797 31.8936 32.3913 32.8282 32.9390 33.0669 33.2386 33.3290 33.5246 33.8925 34.0708 34.3115 34.6865 34.7488 35.0148 35.1922 35.7356 35.8508 36.1251 36.4979 37.2250 37.3081 37.6558 37.7682 38.0328 38.4199 38.5993 39.0701 39.4021 39.5144 39.6592 39.9153 40.1558 40.2564 40.6998 40.8453 40.8966 41.1321 41.4409 41.6679 41.7830 41.9230 42.2380 42.3067 42.6523 42.8301 43.3680 43.7926 43.8984 44.0792 44.1205 44.5934 44.8679 45.0877 45.3983 45.6436 46.0511 46.2171 46.6945 46.9663 47.3073 47.4226 48.0028 48.2458 48.7458 48.8938 49.0485 49.3678 50.2000 50.8793 51.0927 51.9494 52.2508 52.6572 54.0218 54.4464 54.8737 55.4644 56.9421 57.1569 57.5883 58.0490 58.3388 58.6928 59.6072 60.4876 60.7508 61.0121 61.3033 61.6475 62.4495 62.7251 63.1076 64.7905 65.2663 65.7249 66.0912 67.3310 67.5425 68.0946 69.1872 69.6704 70.3817 70.7908 70.9087 71.0212 71.3588 71.9851 72.1485 72.6059 72.8145 73.1848 73.4678 73.9600 74.3547 74.4738 74.5344 74.7429 75.3411 75.6547 75.8382 76.8643 77.3361 78.2294 78.6911 79.0696 79.2678 79.4924 79.5674 79.7430 80.2794 80.6617 80.9207 81.1760 81.2139 81.4302 81.6912 82.0342 82.5039 82.7665 83.0954 83.2499 83.4172 83.7039 84.1164 84.4208 84.7971 84.9677 85.0799 85.1957 85.3703 85.4239 85.5202 85.6952 85.7852 85.9585 86.2558 86.4918 86.5409 86.7244 87.0503 87.2904 87.4888 87.5448 88.0138 88.1307 88.8882 88.9182 89.4661 89.5324 89.9643 90.1201 90.1709 90.3110 90.7973 90.9294 91.2250 91.3967 91.9416 92.1677 92.3848 92.9552 93.3949 93.6624 93.8238 93.9345 94.1487 94.3369 94.5747 94.8083 95.3685 95.5820 96.8216 97.1167 97.4528 97.7034 98.3713 98.5573 98.7059 99.0009 99.3736 99.5516 100.0267 100.6058 100.8299 101.2366 101.5260 101.8360 102.0091 102.2287 102.7196 102.9071 103.1883 103.6782 104.2706 105.2534 105.4208 105.8076 106.3883 106.7968 107.1344 107.4411 107.6563 107.7521 108.0278 108.5368 108.7762 109.0117 109.3511 109.5804 109.8760 110.7342 110.8272 111.0625 111.2999 111.8905 112.0460 112.9210 112.9938 113.3492 113.9181 114.0367 114.2883 114.6836 114.9434 115.0789 115.3604 115.7210 116.1824 116.7080 117.0168 117.3290 117.6017 118.0761 119.0188 119.1220 119.4120 119.8031 119.9562 120.2487 120.5225 121.0310 121.3103 121.4849 121.9246 121.9805 122.9868 123.5954 124.2943 124.8361 125.7047 126.2201 126.3959 127.2751 127.7625 128.3520 128.5712 129.0826 130.1381 130.4082 130.7131 131.2281 131.4554 131.7473 132.9508 133.5922 133.8435 134.5252 134.6114 135.3153 135.6239 135.9613 136.1821 136.8934 137.7277 137.8639 138.2684 138.6165 139.5501 139.8667 140.7427 140.9050 141.3262 142.1049 142.7783 143.6305 143.6764 143.8094 144.5150 144.8232 145.0638 146.1493 146.5516 147.6843 148.3502 148.8129 149.0891 149.3541 149.4978 150.0205 150.5478 151.1294 151.7417 152.0237 152.2642 152.7452 153.2875 153.4997 153.7326 153.9636 154.3866 155.1932 155.5415 155.7688 155.9009 156.3824 156.8699 157.6113 157.9565 158.2386 159.0625 159.2838 160.4512 160.9410 162.2594 164.3227 167.3435 168.7811 169.1060 172.9195 174.6522 177.0883 178.4205 178.8436 181.1016 182.2373 185.8315 186.1015 188.2480 192.8459 193.8947 195.6546 199.0088 205.6817 206.7271 619.8155 638.2029 638.2561 639.8424 642.8716 644.1140 646.0041 646.1825 901.7492 945.8939 945.9198 959.3150 1172.6315 1197.7857 1207.7164 3255.3374 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 I O O N C C C C C C C C H H H H H H H H H H H H 0.289359 -0.320527 -0.524591 -0.229054 -0.101506 -0.087355 -0.042551 -0.278801 0.508857 0.002564 -0.362451 0.002172 0.067237 0.065374 0.057704 0.063072 0.104072 0.096040 0.080367 0.090453 0.077776 0.171344 0.132403 0.138041 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 I O O N C C C C C C C C H H H H H H H H H H H H 24.7106 8.3205 8.5246 7.2291 6.1015 6.0874 6.0426 6.2788 5.4911 5.9974 6.3625 5.9978 0.9328 0.9346 0.9423 0.9369 0.8959 0.9040 0.9196 0.9095 0.9222 0.8287 0.8676 0.8620 25.0000 8.0000 8.0000 7.0000 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 0.2894 -0.3205 -0.5246 -0.2291 -0.1015 -0.0874 -0.0426 -0.2788 0.5089 0.0026 -0.3625 0.0022 0.0672 0.0654 0.0577 0.0631 0.1041 0.0960 0.0804 0.0905 0.0778 0.1713 0.1324 0.1380 1.2144 2.0715 1.9819 3.1843 3.8536 3.8603 3.8794 3.9467 4.3035 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