Orca 5.0.2 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 S O N 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 170.1674 AuxInfo=1/0/N:9,10,12,6,7,11,4,5,8,3,2,1/E:(1,2)(4,5)(7,8)/CRV:9.3,11.1/rA:31nSO1NCCCCC3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s2s3;s6;s7;s1;s11;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;/rC:-1.7161,-.3914,-.8375;-.8932,1.4705,.8425;.7339,.1101,.0523;1.7709,.804,.8066;1.158,-1.0119,-.7697;2.3903,1.9607,.0345;1.1313,-2.3442,-.0329;-.5369,.5333,.1499;3.514,2.6237,.8151;1.5968,-3.4845,-.9237;-3.2662,.3942,-.3205;-3.7835,-.1019,1.0141;2.5387,.0683,1.0558;1.3615,1.1546,1.7541;2.1726,-.7983,-1.1132;.5543,-1.0649,-1.6787;2.7727,1.5937,-.9223;1.616,2.6959,-.1987;1.7691,-2.2791,.853;.1178,-2.5408,.3253;3.9623,3.4373,.2439;3.154,3.0436,1.7562;4.309,1.9141,1.0528;.9569,-3.5901,-1.802;2.6177,-3.3265,-1.2768;1.5784,-4.4348,-.3895;-3.1358,1.4755,-.3316;-3.9684,.151,-1.1195;-3.9618,-1.1769,.9951;-3.088,.1134,1.8239;-4.7297,.3892,1.2501; 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 799 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 104 Dim 649 ENuc 861.0311719814 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 6.870e-05 Time for diagonalization 0.152 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.075 sec Total time needed 0.229 sec 16 8 7 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 1 170.1674 AuxInfo=1/0/N:9,10,12,6,7,11,4,5,8,3,2,1/E:(1,2)(4,5)(7,8)/CRV:9.3,11.1/rA:31nSO1NCCCCC3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s2s3;s6;s7;s1;s11;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;/rC:-1.7161,-.3914,-.8375;-.8932,1.4705,.8425;.7339,.1101,.0523;1.7709,.804,.8066;1.158,-1.0119,-.7697;2.3903,1.9607,.0345;1.1313,-2.3442,-.0329;-.5369,.5333,.1499;3.514,2.6237,.8151;1.5968,-3.4845,-.9237;-3.2662,.3942,-.3205;-3.7835,-.1019,1.0141;2.5387,.0683,1.0558;1.3615,1.1546,1.7541;2.1726,-.7983,-1.1132;.5543,-1.0649,-1.6787;2.7727,1.5937,-.9223;1.616,2.6959,-.1987;1.7691,-2.2791,.853;.1178,-2.5408,.3253;3.9623,3.4373,.2439;3.154,3.0436,1.7562;4.309,1.9141,1.0528;.9569,-3.5901,-1.802;2.6177,-3.3265,-1.2768;1.5784,-4.4348,-.3895;-3.1358,1.4755,-.3316;-3.9684,.151,-1.1195;-3.9618,-1.1769,.9951;-3.088,.1134,1.8239;-4.7297,.3892,1.2501; 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" 170.1674 AuxInfo=1/0/N:9,10,12,6,7,11,4,5,8,3,2,1/E:(1,2)(4,5)(7,8)/CRV:9.3,11.1/rA:31nSO1NCCCCC3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s2s3;s6;s7;s1;s11;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;/rC:-1.7161,-.3914,-.8375;-.8932,1.4705,.8425;.7339,.1101,.0523;1.7709,.804,.8066;1.158,-1.0119,-.7697;2.3903,1.9607,.0345;1.1313,-2.3442,-.0329;-.5369,.5333,.1499;3.514,2.6237,.8151;1.5968,-3.4845,-.9237;-3.2662,.3942,-.3205;-3.7835,-.1019,1.0141;2.5387,.0683,1.0558;1.3615,1.1546,1.7541;2.1726,-.7983,-1.1132;.5543,-1.0649,-1.6787;2.7727,1.5937,-.9223;1.616,2.6959,-.1987;1.7691,-2.2791,.853;.1178,-2.5408,.3253;3.9623,3.4373,.2439;3.154,3.0436,1.7562;4.309,1.9141,1.0528;.9569,-3.5901,-1.802;2.6177,-3.3265,-1.2768;1.5784,-4.4348,-.3895;-3.1358,1.4755,-.3316;-3.9684,.151,-1.1195;-3.9618,-1.1769,.9951;-3.088,.1134,1.8239;-4.7297,.3892,1.2501; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S O N C H 2.4900 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 1812 GEPOL Volume 1520.1709 GEPOL Surface-area 898.4973 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -882.67742575 861.03117198 -1743.70859773 -2916.09295861 1172.38436088 -0.01589172 -1762.31988756 879.64246181 2.00345022 52.000143600254 52.000143600254 104.000287200508 -67.797767908921 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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9.1227 9.4374 9.7875 9.8719 10.0267 10.4037 10.6838 10.8343 11.1728 11.2316 11.5181 11.7390 12.2041 12.4380 12.5713 12.8563 12.8890 13.0187 13.3412 13.5120 13.6081 13.7667 13.8413 14.0225 14.0751 14.1980 14.2937 14.3965 14.4331 14.4626 14.6231 14.9219 15.0130 15.0918 15.2329 15.3445 15.4045 15.6369 15.7222 15.8694 15.9396 16.1840 16.4207 16.6281 16.7512 16.9669 17.2874 17.6569 17.8711 18.0034 18.1171 18.3338 18.5500 18.8651 19.1274 19.5254 19.6625 19.7359 19.9889 20.2252 20.5839 21.1573 21.6270 21.9033 22.0601 22.2455 22.9051 23.1127 23.2629 23.6938 23.9900 24.1513 24.3020 24.6620 24.9556 25.3860 25.4568 25.7450 26.1322 26.3418 26.7681 27.0819 27.1834 27.6037 27.7409 27.9421 28.2049 28.4601 28.5080 28.8358 29.1630 29.2274 29.4688 29.5301 30.0962 30.1231 30.2206 30.6402 30.7939 31.0583 31.1614 31.4409 31.6559 31.9958 32.1134 32.1530 32.3675 32.5339 32.6374 32.9406 33.2001 33.2663 33.4279 33.5558 33.9547 34.3267 34.5206 34.7245 35.1135 35.2105 35.2784 35.3404 35.5269 36.1467 36.3917 36.7351 36.9436 37.3878 37.7805 38.0072 38.1694 38.3413 38.6742 39.2205 39.4996 39.7558 40.3626 40.5374 40.7109 40.8295 41.1036 41.2488 41.5768 41.5994 41.7993 41.8773 42.0103 42.1159 42.2391 42.3076 42.5309 42.7786 42.8928 43.1063 43.1978 43.3391 43.5272 43.7202 43.9431 44.1832 44.5883 44.6647 44.9536 45.0523 45.2970 45.6300 45.7799 46.1075 46.3400 46.5242 46.6858 46.8778 47.0304 47.1267 47.3923 47.7125 47.8373 48.2609 48.4641 48.8368 48.9346 49.4781 49.7470 50.4657 50.7821 51.0931 51.4517 52.7082 53.0313 53.1453 53.5814 53.8839 54.4951 55.1086 55.2988 56.3149 56.6919 57.7045 58.1266 58.3734 58.5750 58.8303 58.9671 59.2323 59.4597 59.6354 60.0861 60.3488 60.6906 61.0899 61.8421 62.1071 62.2805 63.0524 63.3199 64.2106 65.3003 65.6873 65.8811 67.0639 67.8399 68.2870 68.8837 69.4418 69.7781 70.1152 70.9559 71.0869 71.2536 71.5536 71.6646 71.8731 72.1334 72.3388 72.4570 72.9168 73.3328 73.4000 73.7667 73.9206 74.0640 74.2995 74.4124 74.8751 74.9650 75.6151 75.8884 76.5301 76.9674 77.4033 77.9313 78.4740 79.0740 79.1827 79.3817 79.6538 79.9498 80.4706 80.5802 80.7159 80.9449 81.1086 81.1444 81.4643 81.5963 81.9141 82.2521 82.6272 82.7157 82.9828 83.3280 83.7383 84.1600 84.3044 84.9034 85.2956 85.3842 85.4963 85.7011 85.9739 86.1338 86.3238 86.6829 86.7032 86.8696 87.2157 87.4920 87.6100 87.7232 87.9434 88.0802 88.1994 88.4265 88.6385 88.8258 88.9067 89.2805 89.3602 89.3949 89.6309 89.8130 89.9505 90.2059 90.2433 90.4566 90.8747 91.0796 91.4947 91.6357 92.0212 92.2986 92.5478 93.0032 93.2176 93.4888 93.9688 94.4086 94.9285 95.0282 95.4205 95.4869 95.6525 96.1425 96.3137 96.7611 97.0758 97.5091 97.6422 97.9504 98.0834 98.4486 98.5895 98.9846 99.4858 99.6694 99.7077 100.0966 100.3316 100.6692 100.8560 101.0864 101.5480 101.6875 101.9141 101.9589 102.0767 102.2631 102.4318 102.7447 102.8213 103.2528 103.8170 103.9633 104.5527 104.8941 105.5209 105.6580 106.0805 106.3945 106.5341 106.9036 107.0236 107.4430 107.7747 107.9724 108.2162 108.4503 108.5959 108.8970 108.9934 109.0363 109.3695 109.4837 109.8019 110.0307 110.4823 110.8098 110.9270 111.0890 111.3217 111.3995 111.8659 112.0025 112.2778 112.4647 112.6084 113.0066 113.0522 113.2625 113.4117 113.5885 113.8697 114.0019 114.3258 114.4549 114.5883 115.0637 115.1402 115.3860 115.5050 115.5914 115.6905 115.9277 116.2748 116.4965 116.8428 117.2429 117.3606 117.9499 118.2558 118.9173 119.2235 119.4954 119.6842 119.8215 119.9834 120.1585 120.3718 120.5782 120.9240 121.2691 121.5606 121.8143 122.4183 122.8037 122.9008 123.5866 123.9315 124.0920 124.6643 124.9040 125.9722 126.3494 126.9506 127.0940 127.3274 127.8155 128.0048 128.2808 128.4944 128.5998 129.1188 129.7203 129.9857 130.0651 130.4405 131.2845 131.5009 131.9549 132.2402 133.1552 133.3126 134.3365 134.7064 134.8286 135.1479 135.5371 135.5938 136.0464 136.3178 136.4969 136.7995 137.5264 137.7306 137.9979 138.1540 138.3261 138.7559 139.0245 139.3452 139.7222 140.4585 143.2704 143.4493 144.1957 144.4621 144.5142 144.6606 144.8802 145.1359 145.4084 146.0074 146.3757 146.5769 147.2370 147.6138 148.0252 148.1122 148.3200 148.5925 148.7636 148.8509 148.8697 149.6545 150.0608 150.2505 150.4487 150.6678 150.8933 151.0843 151.6569 152.3409 152.4915 152.6560 152.9401 152.9605 153.0969 153.1444 153.2811 153.8142 154.2597 154.8063 154.9777 155.1850 155.5748 156.2913 157.0565 157.2802 157.3089 157.7986 157.9555 158.0377 158.2554 158.6103 158.6902 159.1280 159.4988 160.6446 160.8451 162.6737 164.1101 165.3686 169.0862 169.7367 176.9094 177.5899 180.2060 183.1892 187.5578 188.6164 189.5899 190.0539 192.7495 194.9169 197.8640 201.0317 247.0844 258.2913 262.9829 543.8617 633.4625 636.9017 639.6420 639.9639 641.4959 641.8174 646.0423 646.0783 646.1220 903.4408 1198.8091 -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 24 25 26 27 28 29 30 S O N 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 -0.130202 -0.523154 -0.120721 -0.056540 -0.093064 -0.075052 -0.065891 0.302178 -0.273071 -0.275188 -0.064342 -0.263902 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3.8417 3.8935 3.8591 3.8371 4.2772 3.9418 3.9411 3.8899 3.9296 0.9966 1.0221 0.9943 1.0053 1.0143 1.0177 1.0142 1.0296 1.0032 1.0007 1.0019 1.0013 1.0017 1.0034 1.0308 1.0064 1.0070 1.0138 1.0043 2.3385 1.9792 3.1806 3.8417 3.8935 3.8591 3.8371 4.2772 3.9418 3.9411 3.8899 3.9296 0.9966 1.0221 0.9943 1.0053 1.0143 1.0177 1.0142 1.0296 1.0032 1.0007 1.0019 1.0013 1.0017 1.0034 1.0308 1.0064 1.0070 1.0138 1.0043 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 1.1555 0.9847 1.7665 0.8634 0.9010 1.3264 0.9344 0.9927 0.9914 0.9325 0.9887 0.9857 0.9322 1.0071 1.0032 0.9275 1.0068 1.0014 0.9967 0.9934 0.9952 0.9931 0.9943 0.9962 0.9418 0.9898 0.9774 0.9897 0.9902 0.9847 0 7 0 10 1 7 2 3 2 4 2 7 3 5 3 12 3 13 4 6 4 14 4 15 5 8 5 16 5 17 6 9 6 18 6 19 8 20 8 21 8 22 9 23 9 24 9 25 10 11 10 26 10 27 11 28 11 29 11 30 -0.011653633 -882.689079380513 10.04003 -9.16701 0.87301 -3.11346 2.18414 -0.92932 2.27332 -2.75225 -0.47893 1.36204 3.46204